# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C6H11N2)(Ag2I2Cl)
_database_code_depnum_ccdc_archive 'CCDC 2104796'
loop_
_audit_author_name
_audit_author_address
'Mareike Liebertseder'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-08-23
_audit_creation_method           
;

Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;

;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag2 Cl I2, C6 H11 N2'
_chemical_formula_sum            'C6 H11 Ag2 Cl I2 N2'
_chemical_formula_weight         616.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0963 3.3589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9028(5)
_cell_length_b                   8.9565(6)
_cell_length_c                   10.5916(6)
_cell_angle_alpha                85.620(5)
_cell_angle_beta                 85.234(5)
_cell_angle_gamma                85.915(5)
_cell_volume                     649.27(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7822
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.24
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    42.308
_exptl_absorpt_correction_T_max  0.0217
_exptl_absorpt_correction_T_min  0.0020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    3.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7800
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.494
_diffrn_reflns_theta_min         3.653
_diffrn_ambient_temperature      150
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
 1431 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           '1.3401270, Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_d_resolution_high        0.756
_reflns_d_resolution_low         10.528
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              7
_reflns_limit_l_min              -14
_reflns_number_gt                2468
_reflns_number_total             3028
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -2.863
_refine_diff_density_rms         0.350
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.26117(6) 0.30467(4) 0.04109(3) 0.01700(12) Uani 1 1 d . . . . .
I2 I 1.19544(7) 0.73855(5) 0.26205(4) 0.02495(14) Uani 1 1 d . . . . .
Ag1 Ag 0.45945(8) 0.53990(6) 0.13493(4) 0.02330(14) Uani 1 1 d . . . . .
Ag2 Ag 0.99634(8) 0.54094(6) 0.13881(4) 0.02425(14) Uani 1 1 d . . . . .
Cl1 Cl 0.7174(2) 0.42448(18) 0.28764(14) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.7459(9) 0.7970(7) 0.4878(5) 0.0190(12) Uani 1 1 d . . . . .
N1 N 0.6747(8) 0.9577(7) 0.3346(5) 0.0182(11) Uani 1 1 d . . . . .
C3 C 0.7262(10) 1.0377(9) 0.4316(7) 0.0240(15) Uani 1 1 d . . . . .
H3 H 0.729680 1.141431 0.430732 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6892(10) 0.8140(8) 0.3700(6) 0.0182(13) Uani 1 1 d . . . . .
H1 H 0.664048 0.736689 0.321055 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7708(11) 0.9368(9) 0.5281(6) 0.0244(15) Uani 1 1 d . . . . .
H2 H 0.810393 0.957554 0.606398 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7812(12) 0.6515(9) 0.5591(6) 0.0274(16) Uani 1 1 d . . . . .
H6A H 0.675252 0.635627 0.622295 0.041 Uiso 1 1 calc R U . . .
H6B H 0.900486 0.651142 0.599745 0.041 Uiso 1 1 calc R U . . .
H6C H 0.790864 0.572742 0.501867 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7983(13) 1.0699(9) 0.1247(7) 0.0295(17) Uani 1 1 d . . . . .
H5A H 0.760618 1.096617 0.040249 0.044 Uiso 1 1 calc R U . . .
H5B H 0.894331 0.986902 0.122903 0.044 Uiso 1 1 calc R U . . .
H5C H 0.852083 1.154082 0.156705 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6221(12) 1.0259(10) 0.2098(7) 0.0292(17) Uani 1 1 d . . . . .
H4A H 0.534869 1.114184 0.222236 0.035 Uiso 1 1 calc R U . . .
H4B H 0.553202 0.955043 0.168414 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ag1 2.8734(6) . ?
I1 Ag1 2.9192(7) 2_665 ?
I1 Ag2 2.8914(7) 1_455 ?
I1 Ag2 2.9176(6) 2_665 ?
I2 Ag1 2.7920(7) 1_655 ?
I2 Ag2 2.7789(7) . ?
Ag1 Ag1 2.9971(9) 2_665 ?
Ag1 Ag2 3.1930(8) 1_455 ?
Ag1 Cl1 2.6106(15) . ?
Ag2 Ag2 3.0800(9) 2_765 ?
Ag2 Cl1 2.6100(18) . ?
N2 C1 1.333(7) . ?
N2 C2 1.380(9) . ?
N2 C6 1.471(9) . ?
N1 C3 1.381(8) . ?
N1 C1 1.312(9) . ?
N1 C4 1.475(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.352(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C4 1.510(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 I1 Ag1 62.311(18) . 2_665 ?
Ag1 I1 Ag2 104.58(2) . 2_665 ?
Ag1 I1 Ag2 67.265(18) . 1_455 ?
Ag2 I1 Ag1 104.70(2) 1_455 2_665 ?
Ag2 I1 Ag1 78.941(18) 2_665 2_665 ?
Ag2 I1 Ag2 64.037(18) 1_455 2_665 ?
Ag2 I2 Ag1 69.94(2) . 1_655 ?
I1 Ag1 I1 117.689(18) . 2_665 ?
I1 Ag1 Ag1 58.096(19) 2_665 2_665 ?
I1 Ag1 Ag1 59.594(19) . 2_665 ?
I1 Ag1 Ag2 130.39(2) 2_665 1_455 ?
I1 Ag1 Ag2 56.636(16) . 1_455 ?
I2 Ag1 I1 110.78(2) 1_455 . ?
I2 Ag1 I1 112.33(2) 1_455 2_665 ?
I2 Ag1 Ag1 135.25(3) 1_455 2_665 ?
I2 Ag1 Ag2 54.837(16) 1_455 1_455 ?
Ag1 Ag1 Ag2 95.96(2) 2_665 1_455 ?
Cl1 Ag1 I1 95.15(4) . 2_665 ?
Cl1 Ag1 I1 109.84(4) . . ?
Cl1 Ag1 I2 109.88(4) . 1_455 ?
Cl1 Ag1 Ag1 114.38(4) . 2_665 ?
Cl1 Ag1 Ag2 134.32(4) . 1_455 ?
I1 Ag2 I1 115.963(18) 1_655 2_665 ?
I1 Ag2 Ag1 56.099(16) 1_655 1_655 ?
I1 Ag2 Ag1 128.54(2) 2_665 1_655 ?
I1 Ag2 Ag2 57.568(18) 2_665 2_765 ?
I1 Ag2 Ag2 58.395(19) 1_655 2_765 ?
I2 Ag2 I1 110.63(2) . 1_655 ?
I2 Ag2 I1 112.49(2) . 2_665 ?
I2 Ag2 Ag1 55.223(17) . 1_655 ?
I2 Ag2 Ag2 133.88(3) . 2_765 ?
Ag2 Ag2 Ag1 93.82(3) 2_765 1_655 ?
Cl1 Ag2 I1 109.81(4) . 1_655 ?
Cl1 Ag2 I1 95.20(4) . 2_665 ?
Cl1 Ag2 I2 111.86(4) . . ?
Cl1 Ag2 Ag1 136.25(4) . 1_655 ?
Cl1 Ag2 Ag2 113.83(4) . 2_765 ?
Ag2 Cl1 Ag1 90.59(5) . . ?
C1 N2 C2 108.7(6) . . ?
C1 N2 C6 124.6(6) . . ?
C2 N2 C6 126.7(5) . . ?
C3 N1 C4 124.3(7) . . ?
C1 N1 C3 109.0(5) . . ?
C1 N1 C4 126.7(6) . . ?
N1 C3 H3 126.5 . . ?
C2 C3 N1 107.0(6) . . ?
C2 C3 H3 126.5 . . ?
N2 C1 H1 125.6 . . ?
N1 C1 N2 108.7(6) . . ?
N1 C1 H1 125.6 . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.6(6) . . ?
C3 C2 H2 126.7 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
N1 C4 C5 112.3(6) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C2 N2 0.2(8) . . . . ?
C3 N1 C1 N2 0.9(8) . . . . ?
C3 N1 C4 C5 76.7(9) . . . . ?
C1 N2 C2 C3 0.4(8) . . . . ?
C1 N1 C3 C2 -0.6(8) . . . . ?
C1 N1 C4 C5 -99.9(9) . . . . ?
C2 N2 C1 N1 -0.8(8) . . . . ?
C6 N2 C1 N1 -179.0(7) . . . . ?
C6 N2 C2 C3 178.5(7) . . . . ?
C4 N1 C3 C2 -177.8(7) . . . . ?
C4 N1 C1 N2 177.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(c6h14n2)(aucl)
_database_code_depnum_ccdc_archive 'CCDC 2104797'
loop_
_audit_author_name
_audit_author_address
'Mareike Liebertseder'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H10 Au Cl N2)'
_chemical_formula_sum            'C12 H20 Au2 Cl2 N4'
_chemical_formula_weight         685.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8428(8)
_cell_length_b                   9.3020(8)
_cell_length_c                   10.6838(9)
_cell_angle_alpha                89.565(7)
_cell_angle_beta                 87.391(7)
_cell_angle_gamma                82.121(7)
_cell_volume                     869.60(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17346
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      1.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.154
_exptl_absorpt_correction_T_max  0.0005
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 30 21 0.0749
-2 -30 -23 0.0627
1 -9 30 0.0916
-15 3 1 0.0232
30 -5 2 0.0229
-1 10 -6 0.0742

_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6605
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
 449 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2801
_reflns_number_total             3046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.495
_refine_diff_density_min         -4.296
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+2.0094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C3(H3), C8(H8)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44125(4) 0.17367(4) 0.55891(3) 0.02008(18) Uani 1 1 d . . . . .
Au2 Au 0.79128(4) 0.32702(4) 0.05054(3) 0.02105(19) Uani 1 1 d . . . . .
Cl1 Cl 0.2071(3) 0.2267(3) 0.4770(2) 0.0268(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7985(3) 0.0972(2) 0.1281(2) 0.0253(5) Uani 1 1 d . . . . .
N1 N 0.7781(9) 0.1470(8) 0.5772(7) 0.0207(16) Uani 1 1 d . . . . .
N4 N 0.8182(10) 0.6429(9) 0.0482(8) 0.0228(18) Uani 1 1 d . . . . .
N2 N 0.6711(9) 0.1002(8) 0.7537(7) 0.0223(18) Uani 1 1 d . . . . .
N3 N 0.7693(10) 0.5723(8) -0.1328(7) 0.0229(17) Uani 1 1 d . . . . .
C9 C 0.7864(12) 0.7172(11) -0.1452(10) 0.027(2) Uani 1 1 d . . . . .
H9 H 0.777356 0.774459 -0.219180 0.032 Uiso 1 1 calc R U . . .
C1 C 0.6410(12) 0.1382(10) 0.6346(9) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.8230(11) 0.0856(10) 0.7720(9) 0.0213(19) Uani 1 1 d . . . . .
H2 H 0.871684 0.059747 0.848000 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7252(12) 0.4873(10) -0.2368(9) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.753150 0.382560 -0.219308 0.029 Uiso 1 1 calc R U . . .
H10B H 0.781635 0.510890 -0.314715 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8053(13) 0.1865(11) 0.4472(9) 0.026(2) Uani 1 1 d . . . . .
H4A H 0.728020 0.150588 0.395769 0.031 Uiso 1 1 calc R U . . .
H4B H 0.907242 0.138510 0.417286 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8921(12) 0.1150(10) 0.6608(9) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.998649 0.113781 0.643679 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7880(11) 0.5258(10) -0.0173(8) 0.0199(19) Uani 1 1 d . . . . .
C8 C 0.8189(14) 0.7608(10) -0.0298(10) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.838453 0.854934 -0.007209 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5511(13) 0.0793(12) 0.8491(9) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.481995 0.170355 0.861151 0.047 Uiso 1 1 calc R U . . .
H6B H 0.597865 0.049845 0.928308 0.047 Uiso 1 1 calc R U . . .
H6C H 0.493210 0.003599 0.821316 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8493(12) 0.6462(11) 0.1786(9) 0.025(2) Uani 1 1 d . . . . .
H12A H 0.754215 0.677982 0.227414 0.038 Uiso 1 1 calc R U . . .
H12B H 0.922731 0.713954 0.191709 0.038 Uiso 1 1 calc R U . . .
H12C H 0.892185 0.548850 0.205895 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7980(13) 0.3472(11) 0.4294(10) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.808511 0.369101 0.339834 0.050 Uiso 1 1 calc R U . . .
H5B H 0.881069 0.381756 0.473162 0.050 Uiso 1 1 calc R U . . .
H5C H 0.699563 0.395707 0.463584 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5579(14) 0.5189(13) -0.2543(13) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.530870 0.460693 -0.323918 0.065 Uiso 1 1 calc R U . . .
H11B H 0.530660 0.622169 -0.273218 0.065 Uiso 1 1 calc R U . . .
H11C H 0.502143 0.494484 -0.177461 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.275(2) . ?
Au1 C1 1.962(11) . ?
Au2 Cl2 2.280(2) . ?
Au2 C7 1.977(9) . ?
N1 C1 1.346(13) . ?
N1 C4 1.452(12) . ?
N1 C3 1.377(13) . ?
N4 C7 1.363(12) . ?
N4 C8 1.373(12) . ?
N4 C12 1.434(12) . ?
N2 C1 1.347(12) . ?
N2 C2 1.355(13) . ?
N2 C6 1.469(12) . ?
N3 C9 1.382(13) . ?
N3 C10 1.465(12) . ?
N3 C7 1.316(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.356(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.488(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.498(15) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 176.8(3) . . ?
C7 Au2 Cl2 179.2(3) . . ?
C1 N1 C4 126.1(9) . . ?
C1 N1 C3 110.1(8) . . ?
C3 N1 C4 123.9(9) . . ?
C7 N4 C8 110.2(8) . . ?
C7 N4 C12 126.4(8) . . ?
C8 N4 C12 123.4(8) . . ?
C1 N2 C2 111.3(8) . . ?
C1 N2 C6 122.9(8) . . ?
C2 N2 C6 125.9(8) . . ?
C9 N3 C10 122.3(8) . . ?
C7 N3 C9 111.9(8) . . ?
C7 N3 C10 125.6(8) . . ?
N3 C9 H9 127.1 . . ?
C8 C9 N3 105.7(8) . . ?
C8 C9 H9 127.1 . . ?
N1 C1 Au1 126.8(7) . . ?
N1 C1 N2 105.3(9) . . ?
N2 C1 Au1 127.9(7) . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.6(8) . . ?
C3 C2 H2 126.7 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 C11 110.8(8) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.4(8) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.8(9) . . ?
C2 C3 H3 126.6 . . ?
N4 C7 Au2 125.3(7) . . ?
N3 C7 Au2 129.2(7) . . ?
N3 C7 N4 105.3(8) . . ?
N4 C8 H8 126.6 . . ?
C9 C8 N4 106.9(8) . . ?
C9 C8 H8 126.6 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 0.0(10) . . . . ?
N3 C9 C8 N4 -0.8(12) . . . . ?
C9 N3 C10 C11 -78.5(12) . . . . ?
C9 N3 C7 Au2 -175.1(8) . . . . ?
C9 N3 C7 N4 0.0(11) . . . . ?
C1 N1 C4 C5 87.7(12) . . . . ?
C1 N1 C3 C2 0.1(11) . . . . ?
C1 N2 C2 C3 -0.1(11) . . . . ?
C2 N2 C1 Au1 -179.8(7) . . . . ?
C2 N2 C1 N1 0.2(10) . . . . ?
C10 N3 C9 C8 176.7(9) . . . . ?
C10 N3 C7 Au2 8.9(14) . . . . ?
C10 N3 C7 N4 -176.1(9) . . . . ?
C4 N1 C1 Au1 0.8(13) . . . . ?
C4 N1 C1 N2 -179.2(8) . . . . ?
C4 N1 C3 C2 179.2(8) . . . . ?
C3 N1 C1 Au1 179.8(6) . . . . ?
C3 N1 C1 N2 -0.2(10) . . . . ?
C3 N1 C4 C5 -91.2(12) . . . . ?
C7 N4 C8 C9 0.9(13) . . . . ?
C7 N3 C9 C8 0.5(12) . . . . ?
C7 N3 C10 C11 97.2(12) . . . . ?
C8 N4 C7 Au2 174.8(7) . . . . ?
C8 N4 C7 N3 -0.5(12) . . . . ?
C6 N2 C1 Au1 -0.2(13) . . . . ?
C6 N2 C1 N1 179.8(8) . . . . ?
C6 N2 C2 C3 -179.7(9) . . . . ?
C12 N4 C7 Au2 -3.7(14) . . . . ?
C12 N4 C7 N3 -179.0(9) . . . . ?
C12 N4 C8 C9 179.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C8H14N2)(CuCl)
_database_code_depnum_ccdc_archive 'CCDC 2104799'
loop_
_audit_author_name
_audit_author_address
'Mareike Liebertseder'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;

;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H14 Cl Cu N2'
_chemical_formula_sum            'C8 H14 Cl Cu N2'
_chemical_formula_weight         237.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1801(5)
_cell_length_b                   10.8418(5)
_cell_length_c                   11.6849(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1036.30(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    150
_cell_measurement_theta_max      59.02
_cell_measurement_theta_min      4.84
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    12.658
_exptl_absorpt_correction_T_max  0.2784
_exptl_absorpt_correction_T_min  0.0263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9949
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.454
_diffrn_reflns_theta_min         4.841
_diffrn_ambient_temperature      150
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 1281 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_d_resolution_high        0.796
_reflns_d_resolution_low         11.685
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.975
_reflns_limit_h_max              10
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              -13
_reflns_number_gt                1674
_reflns_number_total             2132
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.032(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.032(10)
 -0.032(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25155(12) 0.31673(7) 0.61486(6) 0.0240(2) Uani 1 1 d . . . . .
Cl1 Cl 0.21872(19) 0.14871(13) 0.52682(11) 0.0294(4) Uani 1 1 d . . . . .
N003 N 0.4048(6) 0.4945(5) 0.7679(4) 0.0239(11) Uani 1 1 d . . . . .
N004 N 0.1531(6) 0.5367(5) 0.7386(4) 0.0237(11) Uani 1 1 d . . . . .
C1 C 0.2712(7) 0.4569(5) 0.7070(4) 0.0234(12) Uani 1 1 d . . . . .
C3 C 0.3691(8) 0.5959(6) 0.8356(5) 0.0255(14) Uani 1 1 d . . . . .
H3 H 0.441741 0.638786 0.884983 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2101(8) 0.6210(6) 0.8171(5) 0.0264(14) Uani 1 1 d . . . . .
H2 H 0.148581 0.685165 0.851850 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0220(8) 0.6181(6) 0.5804(6) 0.0302(15) Uani 1 1 d . . . . .
H5A H 0.060485 0.588320 0.524897 0.036 Uiso 1 1 calc R U . . .
H5B H -0.131137 0.606210 0.545563 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5659(8) 0.4369(7) 0.7604(6) 0.0337(16) Uani 1 1 d . . . . .
H8A H 0.554631 0.347313 0.768358 0.051 Uiso 1 1 calc R U . . .
H8B H 0.635892 0.468589 0.821829 0.051 Uiso 1 1 calc R U . . .
H8C H 0.615203 0.456149 0.686130 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0111(8) 0.5393(6) 0.6886(5) 0.0284(14) Uani 1 1 d . . . . .
H4A H -0.088753 0.571853 0.746123 0.034 Uiso 1 1 calc R U . . .
H4B H -0.044706 0.453886 0.669952 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0048(9) 0.7550(6) 0.6002(6) 0.0351(16) Uani 1 1 d . . . . .
H6A H 0.115891 0.767754 0.631711 0.042 Uiso 1 1 calc R U . . .
H6B H -0.074770 0.784633 0.657772 0.042 Uiso 1 1 calc R U . . .
C7 C -0.0136(9) 0.8314(7) 0.4915(7) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.066542 0.803865 0.434670 0.078 Uiso 1 1 calc R U . . .
H7B H 0.005034 0.918637 0.509254 0.078 Uiso 1 1 calc R U . . .
H7C H -0.124172 0.820868 0.460811 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.1093(15) . ?
Cu1 C1 1.870(5) . ?
N003 C1 1.366(7) . ?
N003 C3 1.385(7) . ?
N003 C8 1.461(8) . ?
N004 C1 1.348(7) . ?
N004 C2 1.377(7) . ?
N004 C4 1.465(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.346(9) . ?
C2 H2 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.528(9) . ?
C5 C6 1.518(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 Cl1 173.71(17) . . ?
C1 N003 C3 111.4(5) . . ?
C1 N003 C8 124.2(5) . . ?
C3 N003 C8 124.3(5) . . ?
C1 N004 C2 111.4(5) . . ?
C1 N004 C4 124.1(5) . . ?
C2 N004 C4 124.3(5) . . ?
N003 C1 Cu1 127.7(4) . . ?
N004 C1 Cu1 128.1(5) . . ?
N004 C1 N003 103.9(5) . . ?
N003 C3 H3 127.1 . . ?
C2 C3 N003 105.8(5) . . ?
C2 C3 H3 127.1 . . ?
N004 C2 H2 126.3 . . ?
C3 C2 N004 107.5(6) . . ?
C3 C2 H2 126.3 . . ?
H5A C5 H5B 107.6 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C6 C5 C4 114.4(5) . . ?
N003 C8 H8A 109.5 . . ?
N003 C8 H8B 109.5 . . ?
N003 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N004 C4 C5 113.2(5) . . ?
N004 C4 H4A 108.9 . . ?
N004 C4 H4B 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.0(6) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N003 C3 C2 N004 -0.7(6) . . . . ?
C1 N003 C3 C2 0.5(6) . . . . ?
C1 N004 C2 C3 0.6(7) . . . . ?
C1 N004 C4 C5 -86.5(7) . . . . ?
C3 N003 C1 Cu1 -173.8(4) . . . . ?
C3 N003 C1 N004 -0.1(6) . . . . ?
C2 N004 C1 Cu1 173.3(4) . . . . ?
C2 N004 C1 N003 -0.3(6) . . . . ?
C2 N004 C4 C5 88.3(7) . . . . ?
C8 N003 C1 Cu1 7.6(8) . . . . ?
C8 N003 C1 N004 -178.7(5) . . . . ?
C8 N003 C3 C2 179.1(5) . . . . ?
C4 N004 C1 Cu1 -11.4(8) . . . . ?
C4 N004 C1 N003 175.0(5) . . . . ?
C4 N004 C2 C3 -174.7(6) . . . . ?
C4 C5 C6 C7 -177.7(6) . . . . ?
C6 C5 C4 N004 -66.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.032(10)
2 -0.032(10)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C8H14N2)(HgAgCl3)
_database_code_depnum_ccdc_archive 'CCDC 2104798'
loop_
_audit_author_name
_audit_author_address
'Mareike Liebertseder'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;

;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 Ag Cl3 Hg N4'
_chemical_formula_sum            'C16 H28 Ag Cl3 Hg N4'
_chemical_formula_weight         691.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0963 3.3589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.6188 6.4847 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   14.2028(5)
_cell_length_b                   9.0399(3)
_cell_length_c                   17.3181(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.080(3)
_cell_angle_gamma                90
_cell_volume                     2182.06(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14459
_cell_measurement_temperature    150
_cell_measurement_theta_max      59.43
_cell_measurement_theta_min      5.07
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.206
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1320
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9679
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.496
_diffrn_reflns_theta_min         5.074
_diffrn_ambient_temperature      150
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
 1256 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_d_resolution_high        0.795
_reflns_d_resolution_low         7.584
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              17
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              21
_reflns_limit_l_min              -19
_reflns_number_gt                2087
_reflns_number_total             2261
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.1166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.500000 0.99514(2) 0.250000 0.01817(8) Uani 1 2 d S T P . .
Ag1 Ag 0.500000 0.62513(3) 0.250000 0.02985(10) Uani 1 2 d S T P . .
Cl1 Cl 0.43101(5) 0.76056(8) 0.12587(4) 0.02763(16) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 0.35193(13) 0.250000 0.0314(2) Uani 1 2 d S T P . .
N1 N 0.69924(18) 0.9666(3) 0.20130(15) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.6072(2) 1.0119(3) 0.18477(19) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.59323(17) 1.0702(2) 0.11232(13) 0.0219(5) Uani 1 1 d . . . . .
C5 C 0.7800(2) 1.0301(3) 0.3367(2) 0.0263(6) Uani 1 1 d . . . . .
H5A H 0.820373 1.099878 0.315701 0.032 Uiso 1 1 calc R U . . .
H5B H 0.723600 1.082744 0.345869 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5027(2) 1.1342(3) 0.07140(16) 0.0280(6) Uani 1 1 d . . . . .
H8A H 0.453319 1.060340 0.065467 0.042 Uiso 1 1 calc R U . . .
H8B H 0.510067 1.168657 0.020453 0.042 Uiso 1 1 calc R U . . .
H8C H 0.485447 1.215634 0.101427 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7436(3) 0.9998(3) 0.1389(2) 0.0296(8) Uani 1 1 d . . . . .
H3 H 0.807327 0.981692 0.136249 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6770(2) 1.0634(4) 0.08290(19) 0.0297(6) Uani 1 1 d . . . . .
H2 H 0.685728 1.096307 0.033882 0.036 Uiso 1 1 calc R U . . .
C4 C 0.74932(19) 0.9079(3) 0.27707(16) 0.0234(6) Uani 1 1 d . . . . .
H4A H 0.805512 0.853249 0.269230 0.028 Uiso 1 1 calc R U . . .
H4B H 0.707330 0.839743 0.297483 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8342(3) 0.9693(4) 0.4139(2) 0.0315(7) Uani 1 1 d . . . . .
H6A H 0.793571 0.899392 0.434644 0.038 Uiso 1 1 calc R U . . .
H6B H 0.890221 0.916165 0.404433 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8659(3) 1.0885(4) 0.47449(19) 0.0407(8) Uani 1 1 d . . . . .
H7A H 0.907383 1.156746 0.454840 0.061 Uiso 1 1 calc R U . . .
H7B H 0.899674 1.044190 0.522210 0.061 Uiso 1 1 calc R U . . .
H7C H 0.810609 1.140261 0.484909 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Ag1 3.3448(4) . ?
Hg1 C1 2.069(3) . ?
Hg1 C1 2.069(3) 2_655 ?
Ag1 Cl1 2.5040(7) . ?
Ag1 Cl1 2.5040(7) 2_655 ?
Ag1 Cl2 2.4697(13) . ?
N1 C1 1.347(4) . ?
N1 C3 1.384(4) . ?
N1 C4 1.467(4) . ?
C1 N2 1.340(4) . ?
N2 C8 1.462(4) . ?
N2 C2 1.383(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.518(4) . ?
C5 C6 1.512(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.346(5) . ?
C2 H2 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.511(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Hg1 Ag1 94.20(7) . . ?
C1 Hg1 Ag1 94.20(7) 2_655 . ?
C1 Hg1 C1 171.59(13) . 2_655 ?
Cl1 Ag1 Hg1 60.731(17) . . ?
Cl1 Ag1 Hg1 60.731(17) 2_655 . ?
Cl1 Ag1 Cl1 121.46(3) . 2_655 ?
Cl2 Ag1 Hg1 180.0 . . ?
Cl2 Ag1 Cl1 119.269(17) . 2_655 ?
Cl2 Ag1 Cl1 119.269(17) . . ?
C1 N1 C3 109.7(3) . . ?
C1 N1 C4 125.7(3) . . ?
C3 N1 C4 124.2(3) . . ?
N1 C1 Hg1 130.4(2) . . ?
N2 C1 Hg1 123.2(2) . . ?
N2 C1 N1 106.4(3) . . ?
C1 N2 C8 124.6(2) . . ?
C1 N2 C2 110.1(3) . . ?
C2 N2 C8 125.3(2) . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C6 C5 C4 111.6(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C3 H3 126.5 . . ?
C2 C3 N1 107.1(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C4 C5 111.8(2) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.8(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 C1 N2 C8 2.5(4) . . . . ?
Hg1 C1 N2 C2 -178.61(19) . . . . ?
N1 C1 N2 C8 -179.5(2) . . . . ?
N1 C1 N2 C2 -0.6(3) . . . . ?
N1 C3 C2 N2 0.9(3) . . . . ?
C1 N1 C3 C2 -1.3(3) . . . . ?
C1 N1 C4 C5 -78.2(3) . . . . ?
C1 N2 C2 C3 -0.2(3) . . . . ?
C8 N2 C2 C3 178.7(3) . . . . ?
C3 N1 C1 Hg1 179.0(2) . . . . ?
C3 N1 C1 N2 1.2(3) . . . . ?
C3 N1 C4 C5 93.8(3) . . . . ?
C4 N1 C1 Hg1 -8.0(4) . . . . ?
C4 N1 C1 N2 174.1(2) . . . . ?
C4 N1 C3 C2 -174.4(3) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C6 C5 C4 N1 -178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(c6h10n2)(agi)
_database_code_depnum_ccdc_archive 'CCDC 2220642'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C8 H14 Ag N2'
_chemical_formula_sum            'C8 H14 Ag I N2'
_chemical_formula_weight         372.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0963 3.3589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.4741(6)
_cell_length_b                   6.5845(3)
_cell_length_c                   12.3744(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.701(3)
_cell_angle_gamma                90
_cell_volume                     1207.63(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16835
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.36
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.215
_exptl_absorpt_coefficient_mu    22.204
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5771
_diffrn_reflns_point_group_measured_fraction_full 0.648
_diffrn_reflns_point_group_measured_fraction_max 0.637
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         59.244
_diffrn_reflns_theta_min         5.193
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   ?
_reflns_Friedel_coverage         0.277
_reflns_Friedel_fraction_full    0.298
_reflns_Friedel_fraction_max     0.277
_reflns_number_gt                1690
_reflns_number_total             1693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.422
_refine_diff_density_min         -2.703
_refine_diff_density_rms         0.329
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1806P)²+2.8858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.1985
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(5)
 0.38(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C008(H00C,H00D), C00B(H00I,H00J)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00H)
3.c Idealised Me refined as rotating group:
 C009(H00E,H00F,H00G), C00C(H00K,H00L,H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.35410(10) -0.16481(14) 0.31131(14) 0.0472(4) Uani 1 1 d . . . . .
Ag00 Ag 0.42314(8) 0.24071(13) 0.47334(10) 0.0367(4) Uani 1 1 d . . . . .
N003 N 0.4354(12) 0.625(2) 0.6227(15) 0.043(3) Uani 1 1 d . . . . .
N004 N 0.5666(11) 0.550(2) 0.6007(16) 0.045(3) Uani 1 1 d . . . . .
C005 C 0.6358(11) 0.449(3) 0.561(2) 0.051(4) Uani 1 1 d . . . . .
H00A H 0.625735 0.300396 0.558701 0.061 Uiso 1 1 calc R U . . .
H00B H 0.696011 0.476566 0.614452 0.061 Uiso 1 1 calc R U . . .
C006 C 0.576(2) 0.724(4) 0.670(2) 0.054(5) Uani 1 1 d . . . . .
H006 H 0.630568 0.797158 0.701144 0.065 Uiso 1 1 calc R U . . .
C007 C 0.4781(12) 0.496(2) 0.5741(16) 0.041(3) Uani 1 1 d . . . . .
C008 C 0.6323(14) 0.529(3) 0.442(2) 0.049(4) Uani 1 1 d . . . . .
H00C H 0.572257 0.498021 0.389053 0.059 Uiso 1 1 calc R U . . .
H00D H 0.678099 0.456007 0.414597 0.059 Uiso 1 1 calc R U . . .
C009 C 0.655(3) 0.828(5) 0.331(3) 0.079(9) Uani 1 1 d . . . . .
H00E H 0.596696 0.801287 0.275019 0.118 Uiso 1 1 calc R U . . .
H00F H 0.702471 0.752586 0.311273 0.118 Uiso 1 1 calc R U . . .
H00G H 0.667856 0.973804 0.332750 0.118 Uiso 1 1 calc R U . . .
C00A C 0.4989(18) 0.766(2) 0.685(2) 0.048(5) Uani 1 1 d . . . . .
H00H H 0.486899 0.873456 0.729414 0.058 Uiso 1 1 calc R U . . .
C00B C 0.6501(17) 0.764(4) 0.441(3) 0.062(7) Uani 1 1 d . . . . .
H00I H 0.601025 0.838497 0.460198 0.074 Uiso 1 1 calc R U . . .
H00J H 0.707625 0.797541 0.498055 0.074 Uiso 1 1 calc R U . . .
C00C C 0.3382(11) 0.631(4) 0.613(2) 0.051(4) Uani 1 1 d . . . . .
H00K H 0.303374 0.619668 0.533610 0.077 Uiso 1 1 calc R U . . .
H00L H 0.323751 0.760152 0.643606 0.077 Uiso 1 1 calc R U . . .
H00M H 0.323030 0.518245 0.655819 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag00 C007 2.119(15) . ?
N003 C007 1.33(2) . ?
N003 C00A 1.41(3) . ?
N003 C00C 1.47(2) . ?
N004 C005 1.46(2) . ?
N004 C006 1.41(3) . ?
N004 C007 1.36(2) . ?
C005 H00A 0.9900 . ?
C005 H00B 0.9900 . ?
C005 C008 1.56(3) . ?
C006 H006 0.9500 . ?
C006 C00A 1.29(4) . ?
C008 H00C 0.9900 . ?
C008 H00D 0.9900 . ?
C008 C00B 1.58(3) . ?
C009 H00E 0.9800 . ?
C009 H00F 0.9800 . ?
C009 H00G 0.9800 . ?
C009 C00B 1.44(5) . ?
C00A H00H 0.9500 . ?
C00B H00I 0.9900 . ?
C00B H00J 0.9900 . ?
C00C H00K 0.9800 . ?
C00C H00L 0.9800 . ?
C00C H00M 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 N003 C00A 108.1(16) . . ?
C007 N003 C00C 127.7(18) . . ?
C00A N003 C00C 124.2(17) . . ?
C006 N004 C005 127.7(19) . . ?
C007 N004 C005 125.8(16) . . ?
C007 N004 C006 106.4(18) . . ?
N004 C005 H00A 109.7 . . ?
N004 C005 H00B 109.7 . . ?
N004 C005 C008 109.6(16) . . ?
H00A C005 H00B 108.2 . . ?
C008 C005 H00A 109.7 . . ?
C008 C005 H00B 109.7 . . ?
N004 C006 H006 125.7 . . ?
C00A C006 N004 109(2) . . ?
C00A C006 H006 125.7 . . ?
N003 C007 Ag00 127.5(13) . . ?
N003 C007 N004 108.7(15) . . ?
N004 C007 Ag00 123.8(13) . . ?
C005 C008 H00C 109.1 . . ?
C005 C008 H00D 109.1 . . ?
C005 C008 C00B 112(2) . . ?
H00C C008 H00D 107.9 . . ?
C00B C008 H00C 109.1 . . ?
C00B C008 H00D 109.1 . . ?
H00E C009 H00F 109.5 . . ?
H00E C009 H00G 109.5 . . ?
H00F C009 H00G 109.5 . . ?
C00B C009 H00E 109.5 . . ?
C00B C009 H00F 109.5 . . ?
C00B C009 H00G 109.5 . . ?
N003 C00A H00H 125.9 . . ?
C006 C00A N003 108.3(17) . . ?
C006 C00A H00H 125.9 . . ?
C008 C00B H00I 109.5 . . ?
C008 C00B H00J 109.5 . . ?
C009 C00B C008 111(3) . . ?
C009 C00B H00I 109.5 . . ?
C009 C00B H00J 109.5 . . ?
H00I C00B H00J 108.1 . . ?
N003 C00C H00K 109.5 . . ?
N003 C00C H00L 109.5 . . ?
N003 C00C H00M 109.5 . . ?
H00K C00C H00L 109.5 . . ?
H00K C00C H00M 109.5 . . ?
H00L C00C H00M 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N004 C005 C008 C00B 61(2) . . . . ?
N004 C006 C00A N003 -2(3) . . . . ?
C005 N004 C006 C00A 179(2) . . . . ?
C005 N004 C007 Ag00 3(3) . . . . ?
C005 N004 C007 N003 -178.3(19) . . . . ?
C005 C008 C00B C009 175(2) . . . . ?
C006 N004 C005 C008 -95(3) . . . . ?
C006 N004 C007 Ag00 -178.8(15) . . . . ?
C006 N004 C007 N003 0(2) . . . . ?
C007 N003 C00A C006 2(3) . . . . ?
C007 N004 C005 C008 83(2) . . . . ?
C007 N004 C006 C00A 1(3) . . . . ?
C00A N003 C007 Ag00 177.8(14) . . . . ?
C00A N003 C007 N004 -1(2) . . . . ?
C00C N003 C007 Ag00 -4(3) . . . . ?
C00C N003 C007 N004 177.0(19) . . . . ?
C00C N003 C00A C006 -176(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(5)
2 0.38(5)

# start Validation Reply Form
_vrf_PLAT342_c6h10n2agi          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0375 Ang.  
RESPONSE: Due to physical twinning, a small & slightly overgrown cryst. was used.
;
_vrf_PLAT972_c6h10n2agi          
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Ag00           -2.59 eA-3  
RESPONSE: Due to physical twinning, a small & slightly overgrown cryst. was used.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C8H14N2)2(HgCuCl3)
_database_code_depnum_ccdc_archive 'CCDC 2104800'
loop_
_audit_author_name
_audit_author_address
'Mareike Liebertseder'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;

;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 Hg N4, Cl3 Cu'
_chemical_formula_sum            'C16 H28 Cl3 Cu Hg N4'
_chemical_formula_weight         646.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.584(3)
_cell_length_b                   8.8898(16)
_cell_length_c                   17.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.395(14)
_cell_angle_gamma                90
_cell_volume                     2184.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    213
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    8.366
_exptl_absorpt_correction_T_max  0.3054
_exptl_absorpt_correction_T_min  0.1768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12650
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 360 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_d_resolution_high        0.726
_reflns_d_resolution_low         8.426
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                1396
_reflns_number_total             1816
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
?
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      0.832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H5BC)=Sof(H5BD)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,H5BD), C6(H6A,H6B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.500000 0.55373(5) 0.250000 0.04136(12) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.16642(14) 0.250000 0.0476(3) Uani 1 2 d S T P . .
Cl1 Cl 0.43241(10) 0.29819(18) 0.13876(9) 0.0447(4) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 -0.0835(3) 0.250000 0.0710(8) Uani 1 2 d S T P . .
N2 N 0.5831(3) 0.6177(5) 0.1090(3) 0.0396(11) Uani 1 1 d . . . . .
N1 N 0.6948(3) 0.5414(6) 0.2045(2) 0.0373(10) Uani 1 1 d . . . . .
C1 C 0.6018(3) 0.5729(7) 0.1840(3) 0.0340(12) Uani 1 1 d . . . . .
C2 C 0.6646(4) 0.6156(7) 0.0805(4) 0.0481(16) Uani 1 1 d . . . . .
H2 H 0.669921 0.642194 0.029160 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7336(4) 0.5685(8) 0.1398(3) 0.0472(15) Uani 1 1 d . . . . .
H3 H 0.797136 0.555824 0.138327 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7487(4) 0.4999(6) 0.2837(3) 0.0434(15) Uani 1 1 d . . . . .
H4A H 0.801924 0.436029 0.278968 0.052 Uiso 1 1 calc R U . . .
H4B H 0.708502 0.441969 0.310933 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4912(4) 0.6655(8) 0.0638(4) 0.0548(17) Uani 1 1 d . . . . .
H8A H 0.444690 0.589427 0.067414 0.082 Uiso 1 1 calc R U . . .
H8B H 0.493256 0.679220 0.008650 0.082 Uiso 1 1 calc R U . . .
H8C H 0.474196 0.759720 0.085004 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7851(5) 0.6374(9) 0.3319(4) 0.075(2) Uani 1 1 d . . . . .
H5AA H 0.732608 0.689563 0.346882 0.090 Uiso 0.67(3) 1 calc R U P A 1
H5AB H 0.813406 0.706392 0.299896 0.090 Uiso 0.67(3) 1 calc R U P A 1
H5BC H 0.739554 0.719507 0.317261 0.090 Uiso 0.33(3) 1 calc R U P A 2
H5BD H 0.844486 0.669291 0.319695 0.090 Uiso 0.33(3) 1 calc R U P A 2
C7 C 0.8110(13) 0.533(3) 0.4664(10) 0.088(6) Uani 0.67(3) 1 d . . P A 1
H7A H 0.773434 0.446066 0.444780 0.132 Uiso 0.67(3) 1 calc R U P A 1
H7B H 0.770438 0.609535 0.480499 0.132 Uiso 0.67(3) 1 calc R U P A 1
H7C H 0.858016 0.503311 0.513239 0.132 Uiso 0.67(3) 1 calc R U P A 1
C6 C 0.8583(12) 0.594(3) 0.4063(9) 0.094(9) Uani 0.67(3) 1 d . . P A 1
H6A H 0.900865 0.517447 0.393136 0.113 Uiso 0.67(3) 1 calc R U P A 1
H6B H 0.895913 0.681807 0.427782 0.113 Uiso 0.67(3) 1 calc R U P A 1
C10 C 0.890(2) 0.513(3) 0.448(2) 0.072(11) Uani 0.33(3) 1 d . . P A 2
H10A H 0.878053 0.416000 0.422114 0.108 Uiso 0.33(3) 1 calc R U P A 2
H10B H 0.908351 0.499398 0.504928 0.108 Uiso 0.33(3) 1 calc R U P A 2
H10C H 0.939458 0.564578 0.429792 0.108 Uiso 0.33(3) 1 calc R U P A 2
C9 C 0.803(2) 0.604(4) 0.428(2) 0.065(10) Uani 0.33(3) 1 d . . P A 2
H9A H 0.810704 0.698928 0.457867 0.078 Uiso 0.33(3) 1 calc R U P A 2
H9B H 0.749370 0.549181 0.439682 0.078 Uiso 0.33(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C1 2.079(5) . ?
Hg1 C1 2.079(5) 2_655 ?
Cu1 Cl1 2.2753(17) . ?
Cu1 Cl1 2.2753(17) 2_655 ?
Cu1 Cl2 2.222(3) . ?
N2 C1 1.326(6) . ?
N2 C2 1.390(7) . ?
N2 C8 1.450(7) . ?
N1 C1 1.349(6) . ?
N1 C3 1.388(6) . ?
N1 C4 1.462(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.329(8) . ?
C3 H3 0.9400 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.506(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C5 H5AA 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5BC 0.9800 . ?
C5 H5BD 0.9800 . ?
C5 C6 1.52(2) . ?
C5 C9 1.65(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 C6 1.48(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 C9 1.48(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Hg1 C1 170.6(3) . 2_655 ?
Cl1 Cu1 Cl1 118.03(10) 2_655 . ?
Cl2 Cu1 Cl1 120.99(5) . 2_655 ?
Cl2 Cu1 Cl1 120.99(5) . . ?
C1 N2 C2 110.2(4) . . ?
C1 N2 C8 124.9(4) . . ?
C2 N2 C8 124.8(5) . . ?
C1 N1 C3 109.0(4) . . ?
C1 N1 C4 126.1(4) . . ?
C3 N1 C4 124.7(4) . . ?
N2 C1 Hg1 123.5(3) . . ?
N2 C1 N1 106.6(4) . . ?
N1 C1 Hg1 129.8(4) . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.6(5) . . ?
C3 C2 H2 126.7 . . ?
N1 C3 H3 126.2 . . ?
C2 C3 N1 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.1(5) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 H5AA 109.6 . . ?
C4 C5 H5AB 109.6 . . ?
C4 C5 H5BC 109.3 . . ?
C4 C5 H5BD 109.3 . . ?
C4 C5 C6 110.5(10) . . ?
C4 C5 C9 111.6(12) . . ?
H5AA C5 H5AB 108.1 . . ?
H5BC C5 H5BD 108.0 . . ?
C6 C5 H5AA 109.6 . . ?
C6 C5 H5AB 109.6 . . ?
C9 C5 H5BC 109.3 . . ?
C9 C5 H5BD 109.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 C5 109.8(15) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C5 C9 H9A 110.8 . . ?
C5 C9 H9B 110.8 . . ?
C10 C9 C5 105(3) . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
H9A C9 H9B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 0.2(7) . . . . ?
N1 C4 C5 C6 -167.4(8) . . . . ?
N1 C4 C5 C9 154.4(12) . . . . ?
C1 N2 C2 C3 0.0(7) . . . . ?
C1 N1 C3 C2 -0.2(7) . . . . ?
C1 N1 C4 C5 -87.7(7) . . . . ?
C2 N2 C1 Hg1 -178.5(4) . . . . ?
C2 N2 C1 N1 -0.1(6) . . . . ?
C3 N1 C1 Hg1 178.5(4) . . . . ?
C3 N1 C1 N2 0.2(7) . . . . ?
C3 N1 C4 C5 85.9(7) . . . . ?
C4 N1 C1 Hg1 -7.1(9) . . . . ?
C4 N1 C1 N2 174.6(5) . . . . ?
C4 N1 C3 C2 -174.7(5) . . . . ?
C4 C5 C6 C7 -77.8(18) . . . . ?
C4 C5 C9 C10 75(2) . . . . ?
C8 N2 C1 Hg1 2.8(8) . . . . ?
C8 N2 C1 N1 -178.8(5) . . . . ?
C8 N2 C2 C3 178.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
