# 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_NH3CH26NH3ZnCl4_250K_a
_audit_block_doi                 10.5517/ccdc.csd.cc2ghbt4
_database_code_depnum_ccdc_archive 'CCDC 2278866'
loop_
_audit_author_name
_audit_author_address
'Ae Ran Lim'
;Jeonju University
South Korea
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 N2, Cl4 Zn'
_chemical_formula_sum            'C6 H18 Cl4 N2 Zn'
_chemical_formula_weight         325.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2757(4)
_cell_length_b                   10.0165(6)
_cell_length_c                   10.0348(6)
_cell_angle_alpha                75.028(2)
_cell_angle_beta                 86.496(2)
_cell_angle_gamma                88.354(2)
_cell_volume                     705.10(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    7784
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.40

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.465
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14848
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         28.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3539
_reflns_number_gt                2961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+0.3207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3539
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.73916(3) 0.55934(2) 0.70623(3) 0.04190(9) Uani 1 1 d . . . . .
Cl1 Cl 0.76054(11) 0.61905(6) 0.47427(6) 0.06230(17) Uani 1 1 d . . . . .
Cl2 Cl 0.49849(7) 0.66922(6) 0.79104(6) 0.04700(13) Uani 1 1 d . . . . .
Cl3 Cl 0.68989(7) 0.32788(5) 0.78931(6) 0.04536(13) Uani 1 1 d . . . . .
Cl4 Cl 0.99318(7) 0.62211(6) 0.79444(6) 0.05088(14) Uani 1 1 d . . . . .
N1 N 0.2778(3) 0.36543(19) 0.9184(2) 0.0478(4) Uani 1 1 d . . . . .
H1NA H 0.228641 0.449086 0.880319 0.072 Uiso 1 1 calc R U . . .
H1NB H 0.294111 0.357421 1.008317 0.072 Uiso 1 1 calc R U . . .
H1NC H 0.387103 0.356015 0.874474 0.072 Uiso 1 1 calc R U . . .
N2 N 0.7450(3) 0.28325(19) 0.4845(2) 0.0502(5) Uani 1 1 d . . . . .
H2NA H 0.823825 0.340040 0.424984 0.075 Uiso 1 1 calc R U . . .
H2NB H 0.635401 0.286485 0.446733 0.075 Uiso 1 1 calc R U . . .
H2NC H 0.730663 0.310232 0.563396 0.075 Uiso 1 1 calc R U . . .
C1 C 0.1520(3) 0.2565(2) 0.9053(2) 0.0511(5) Uani 1 1 d . . . . .
H1A H 0.032425 0.268518 0.951608 0.061 Uiso 1 1 calc R U . . .
H1AB H 0.132655 0.267003 0.807348 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2241(4) 0.1158(3) 0.9659(4) 0.0736(8) Uani 1 1 d . . . . .
H2A H 0.247454 0.106083 1.063107 0.088 Uiso 1 1 calc R U . . .
H2AB H 0.341436 0.102332 0.917389 0.088 Uiso 1 1 calc R U . . .
C3 C 0.0873(4) 0.0026(3) 0.9560(4) 0.0790(9) Uani 1 1 d . . . . .
H3A H 0.055935 0.018478 0.859494 0.095 Uiso 1 1 calc R U . . .
H3AB H 0.149513 -0.087678 0.982464 0.095 Uiso 1 1 calc R U . . .
C4 C 0.8198(4) 0.1394(3) 0.5148(3) 0.0638(7) Uani 1 1 d . . . . .
H4A H 0.940349 0.136917 0.553987 0.077 Uiso 1 1 calc R U . . .
H4AB H 0.837668 0.111321 0.428238 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6947(5) 0.0382(3) 0.6141(3) 0.0725(8) Uani 1 1 d . . . . .
H5A H 0.680838 0.065494 0.701226 0.087 Uiso 1 1 calc R U . . .
H5AB H 0.754119 -0.053259 0.633444 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5007(4) 0.0265(3) 0.5632(3) 0.0625(7) Uani 1 1 d . . . . .
H6A H 0.427023 -0.035030 0.637894 0.075 Uiso 1 1 calc R U . . .
H6AB H 0.441093 0.117990 0.543795 0.075 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
Zn1 Cl1 2.2454(7) . ?
Zn1 Cl4 2.2691(6) . ?
Zn1 Cl2 2.2787(6) . ?
Zn1 Cl3 2.2828(6) . ?
N1 C1 1.480(3) . ?
N1 H1NA 0.9000 . ?
N1 H1NB 0.9000 . ?
N1 H1NC 0.9000 . ?
N2 C4 1.487(3) . ?
N2 H2NA 0.9000 . ?
N2 H2NB 0.9000 . ?
N2 H2NC 0.9000 . ?
C1 C2 1.479(4) . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C2 C3 1.556(4) . ?
C2 H2A 0.9800 . ?
C2 H2AB 0.9800 . ?
C3 C3 1.496(6) 2_557 ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C4 C5 1.507(4) . ?
C4 H4A 0.9800 . ?
C4 H4AB 0.9800 . ?
C5 C6 1.547(4) . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C6 C6 1.498(6) 2_656 ?
C6 H6A 0.9800 . ?
C6 H6AB 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
Cl1 Zn1 Cl4 111.39(3) . . ?
Cl1 Zn1 Cl2 111.72(3) . . ?
Cl4 Zn1 Cl2 105.40(2) . . ?
Cl1 Zn1 Cl3 110.77(2) . . ?
Cl4 Zn1 Cl3 110.71(2) . . ?
Cl2 Zn1 Cl3 106.64(2) . . ?
C1 N1 H1NA 109.5 . . ?
C1 N1 H1NB 109.5 . . ?
H1NA N1 H1NB 109.5 . . ?
C1 N1 H1NC 109.5 . . ?
H1NA N1 H1NC 109.5 . . ?
H1NB N1 H1NC 109.5 . . ?
C4 N2 H2NA 109.5 . . ?
C4 N2 H2NB 109.5 . . ?
H2NA N2 H2NB 109.5 . . ?
C4 N2 H2NC 109.5 . . ?
H2NA N2 H2NC 109.5 . . ?
H2NB N2 H2NC 109.5 . . ?
C2 C1 N1 112.5(2) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1AB 109.1 . . ?
N1 C1 H1AB 109.1 . . ?
H1A C1 H1AB 107.8 . . ?
C1 C2 C3 111.9(2) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2AB 109.2 . . ?
C3 C2 H2AB 109.2 . . ?
H2A C2 H2AB 107.9 . . ?
C3 C3 C2 114.8(3) 2_557 . ?
C3 C3 H3A 108.6 2_557 . ?
C2 C3 H3A 108.6 . . ?
C3 C3 H3AB 108.6 2_557 . ?
C2 C3 H3AB 108.6 . . ?
H3A C3 H3AB 107.6 . . ?
N2 C4 C5 112.4(2) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4AB 109.1 . . ?
C5 C4 H4AB 109.1 . . ?
H4A C4 H4AB 107.8 . . ?
C4 C5 C6 115.0(2) . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5AB 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
H5A C5 H5AB 107.5 . . ?
C6 C6 C5 114.6(3) 2_656 . ?
C6 C6 H6A 108.6 2_656 . ?
C5 C6 H6A 108.6 . . ?
C6 C6 H6AB 108.6 2_656 . ?
C5 C6 H6AB 108.6 . . ?
H6A C6 H6AB 107.6 . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_NH3CH26NH3ZnCl4_300K_a
_audit_block_doi                 10.5517/ccdc.csd.cc2h9bsy
_database_code_depnum_ccdc_archive 'CCDC 2302890'
loop_
_audit_author_name
_audit_author_address
'Ae Ran Lim'
;Jeonju University
South Korea
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 N2, Cl4 Zn '
_chemical_formula_sum            'C6 H18 Cl4 N2 Zn'
_chemical_formula_weight         325.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2844(2)
_cell_length_b                   10.1024(3)
_cell_length_c                   10.1051(3)
_cell_angle_alpha                74.3060(10)
_cell_angle_beta                 85.9270(10)
_cell_angle_gamma                88.0170(10)
_cell_volume                     714.01(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.89

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.435
_shelx_estimated_absorpt_T_min   0.544
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26702
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3538
_reflns_number_gt                2812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.4098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3538
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.73899(4) 0.55837(3) 0.70665(3) 0.05434(13) Uani 1 1 d . . . . .
Cl1 Cl 0.69059(11) 0.32813(7) 0.78936(8) 0.06071(19) Uani 1 1 d . . . . .
Cl2 Cl 0.49803(10) 0.66676(8) 0.79203(8) 0.0618(2) Uani 1 1 d . . . . .
Cl3 Cl 0.99294(10) 0.61848(9) 0.79303(9) 0.0675(2) Uani 1 1 d . . . . .
Cl4 Cl 0.75919(15) 0.62047(9) 0.47549(8) 0.0785(3) Uani 1 1 d . . . . .
N1 N 0.7406(4) 0.2854(3) 0.4856(3) 0.0656(7) Uani 1 1 d . . . . .
H1NA H 0.819754 0.341400 0.427509 0.098 Uiso 1 1 calc R U . . .
H1NB H 0.633601 0.289061 0.447277 0.098 Uiso 1 1 calc R U . . .
H1NC H 0.723610 0.311458 0.563053 0.098 Uiso 1 1 calc R U . . .
N2 N 0.2777(3) 0.3632(3) 0.9222(3) 0.0630(6) Uani 1 1 d . . . . .
H2NA H 0.229304 0.444924 0.881579 0.095 Uiso 1 1 calc R U . . .
H2NB H 0.287118 0.356290 1.011188 0.095 Uiso 1 1 calc R U . . .
H2NC H 0.388829 0.354247 0.882687 0.095 Uiso 1 1 calc R U . . .
C1 C 0.8150(6) 0.1430(4) 0.5173(5) 0.0861(11) Uani 1 1 d . . . . .
H1A H 0.933041 0.140641 0.556765 0.103 Uiso 1 1 calc R U . . .
H1AB H 0.836035 0.116503 0.431989 0.103 Uiso 1 1 calc R U . . .
C2 C 0.6929(8) 0.0413(4) 0.6137(6) 0.1079(16) Uani 1 1 d . . . . .
H2A H 0.674582 0.067170 0.699454 0.130 Uiso 1 1 calc R U . . .
H2AB H 0.755014 -0.047727 0.633655 0.130 Uiso 1 1 calc R U . . .
C3 C 0.4984(7) 0.0262(4) 0.5604(5) 0.0961(13) Uani 1 1 d . . . . .
H3A H 0.425146 -0.034760 0.634429 0.115 Uiso 1 1 calc R U . . .
H3AB H 0.437167 0.115559 0.539140 0.115 Uiso 1 1 calc R U . . .
C4 C 0.1585(6) 0.2543(4) 0.9079(4) 0.0749(9) Uani 1 1 d . . . . .
H4A H 0.036915 0.266453 0.949133 0.090 Uiso 1 1 calc R U . . .
H4AB H 0.146521 0.264252 0.810659 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2246(8) 0.1178(5) 0.9703(6) 0.1138(17) Uani 1 1 d . . . . .
H5A H 0.242113 0.108665 1.066675 0.137 Uiso 1 1 calc R U . . .
H5AB H 0.343282 0.103452 0.925890 0.137 Uiso 1 1 calc R U . . .
C6 C 0.0878(7) 0.0035(5) 0.9591(7) 0.1186(18) Uani 1 1 d . . . . .
H6A H 0.061922 0.019319 0.863199 0.142 Uiso 1 1 calc R U . . .
H6AB H 0.149700 -0.085298 0.987118 0.142 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
Zn1 Cl4 2.2442(9) . ?
Zn1 Cl3 2.2686(8) . ?
Zn1 Cl2 2.2776(8) . ?
Zn1 Cl1 2.2795(8) . ?
N1 C1 1.479(4) . ?
N1 H1NA 0.8900 . ?
N1 H1NB 0.8900 . ?
N1 H1NC 0.8900 . ?
N2 C4 1.467(4) . ?
N2 H2NA 0.8900 . ?
N2 H2NB 0.8900 . ?
N2 H2NC 0.8900 . ?
C1 C2 1.482(6) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
C2 C3 1.578(7) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C3 1.454(9) 2_656 ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
C4 C5 1.435(6) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 C6 1.584(7) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C6 C6 1.465(11) 2_557 ?
C6 H6A 0.9700 . ?
C6 H6AB 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
Cl4 Zn1 Cl3 111.62(4) . . ?
Cl4 Zn1 Cl2 111.39(4) . . ?
Cl3 Zn1 Cl2 105.62(3) . . ?
Cl4 Zn1 Cl1 110.65(3) . . ?
Cl3 Zn1 Cl1 110.55(3) . . ?
Cl2 Zn1 Cl1 106.80(3) . . ?
C1 N1 H1NA 109.5 . . ?
C1 N1 H1NB 109.5 . . ?
H1NA N1 H1NB 109.5 . . ?
C1 N1 H1NC 109.5 . . ?
H1NA N1 H1NC 109.5 . . ?
H1NB N1 H1NC 109.5 . . ?
C4 N2 H2NA 109.5 . . ?
C4 N2 H2NB 109.5 . . ?
H2NA N2 H2NB 109.5 . . ?
C4 N2 H2NC 109.5 . . ?
H2NA N2 H2NC 109.5 . . ?
H2NB N2 H2NC 109.5 . . ?
N1 C1 C2 113.7(4) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1AB 108.8 . . ?
C2 C1 H1AB 108.8 . . ?
H1A C1 H1AB 107.7 . . ?
C1 C2 C3 115.1(4) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2AB 108.5 . . ?
C3 C2 H2AB 108.5 . . ?
H2A C2 H2AB 107.5 . . ?
C3 C3 C2 115.3(5) 2_656 . ?
C3 C3 H3A 108.4 2_656 . ?
C2 C3 H3A 108.4 . . ?
C3 C3 H3AB 108.4 2_656 . ?
C2 C3 H3AB 108.4 . . ?
H3A C3 H3AB 107.5 . . ?
C5 C4 N2 113.9(4) . . ?
C5 C4 H4A 108.8 . . ?
N2 C4 H4A 108.8 . . ?
C5 C4 H4AB 108.8 . . ?
N2 C4 H4AB 108.8 . . ?
H4A C4 H4AB 107.7 . . ?
C4 C5 C6 112.4(4) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5AB 109.1 . . ?
C6 C5 H5AB 109.1 . . ?
H5A C5 H5AB 107.9 . . ?
C6 C6 C5 115.9(6) 2_557 . ?
C6 C6 H6A 108.3 2_557 . ?
C5 C6 H6A 108.3 . . ?
C6 C6 H6AB 108.3 2_557 . ?
C5 C6 H6AB 108.3 . . ?
H6A C6 H6AB 107.4 . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_NH3CH26NH3ZnCl4_350K_a
_audit_block_doi                 10.5517/ccdc.csd.cc2h9btz
_database_code_depnum_ccdc_archive 'CCDC 2302891'
loop_
_audit_author_name
_audit_author_address
'Ae Ran Lim'
;Jeonju University
South Korea
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 N2, Cl4 Zn'
_chemical_formula_sum            'C6 H18 Cl4 N2 Zn'
_chemical_formula_weight         325.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2972(3)
_cell_length_b                   10.1542(4)
_cell_length_c                   10.1812(3)
_cell_angle_alpha                73.8420(10)
_cell_angle_beta                 87.9390(10)
_cell_angle_gamma                85.6380(10)
_cell_volume                     722.41(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    8829
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.33

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.406
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      350(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27217
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3595
_reflns_number_gt                2553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²+0.2857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3595
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.26205(5) 0.29267(4) 0.44256(4) 0.06770(19) Uani 1 1 d . . . . .
Cl1 Cl 0.50276(13) 0.20707(12) 0.33592(11) 0.0778(3) Uani 1 1 d . . . . .
Cl2 Cl 0.30983(15) 0.21063(11) 0.67151(10) 0.0780(3) Uani 1 1 d . . . . .
Cl3 Cl 0.2416(2) 0.52338(11) 0.37862(12) 0.0948(4) Uani 1 1 d . . . . .
Cl4 Cl 0.00762(13) 0.20741(12) 0.38440(13) 0.0857(3) Uani 1 1 d . . . . .
N1 N 0.7230(5) 0.0755(4) 0.6385(4) 0.0812(9) Uani 1 1 d . . . . .
H1NA H 0.770644 0.120612 0.558362 0.122 Uiso 1 1 calc R U . . .
H1NB H 0.720429 -0.012971 0.642287 0.122 Uiso 1 1 calc R U . . .
H1NC H 0.609118 0.110464 0.647455 0.122 Uiso 1 1 calc R U . . .
N2 N 0.2612(6) 0.5139(4) 0.7126(3) 0.0804(9) Uani 1 1 d . . . . .
H2NA H 0.180897 0.571630 0.657258 0.121 Uiso 1 1 calc R U . . .
H2NB H 0.367169 0.552913 0.708486 0.121 Uiso 1 1 calc R U . . .
H2NC H 0.279461 0.437064 0.686728 0.121 Uiso 1 1 calc R U . . .
C1 C 0.8354(9) 0.0893(6) 0.7487(5) 0.1030(15) Uani 1 1 d . . . . .
H1A H 0.959717 0.053593 0.735506 0.124 Uiso 1 1 calc R U . . .
H1AB H 0.839974 0.186378 0.741065 0.124 Uiso 1 1 calc R U . . .
C2 C 0.7784(15) 0.0249(10) 0.8784(7) 0.170(4) Uani 1 1 d . . . . .
H2A H 0.770223 -0.071915 0.886239 0.204 Uiso 1 1 calc R U . . .
H2AB H 0.656099 0.062869 0.893865 0.204 Uiso 1 1 calc R U . . .
C3 C 0.9098(13) 0.0393(12) 0.9935(9) 0.170(4) Uani 1 1 d . . . . .
H3A H 0.931253 0.135784 0.976436 0.205 Uiso 1 1 calc R U . . .
H3AB H 0.845300 0.011469 1.080701 0.205 Uiso 1 1 calc R U . . .
C4 C 0.1886(8) 0.4811(7) 0.8533(5) 0.1131(18) Uani 1 1 d . . . . .
H4A H 0.165655 0.566207 0.878653 0.136 Uiso 1 1 calc R U . . .
H4AB H 0.071295 0.441572 0.855245 0.136 Uiso 1 1 calc R U . . .
C5 C 0.3033(13) 0.3887(10) 0.9545(7) 0.153(3) Uani 1 1 d . . . . .
H5A H 0.324115 0.302685 0.930630 0.184 Uiso 1 1 calc R U . . .
H5AB H 0.237981 0.369664 1.041699 0.184 Uiso 1 1 calc R U . . .
C6 C 0.5009(11) 0.4437(9) 0.9730(6) 0.140(3) Uani 1 1 d . . . . .
H6A H 0.574641 0.368252 1.031949 0.168 Uiso 1 1 calc R U . . .
H6AB H 0.562291 0.467965 0.884318 0.168 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
Zn1 Cl3 2.2449(12) . ?
Zn1 Cl4 2.2707(11) . ?
Zn1 Cl1 2.2749(10) . ?
Zn1 Cl2 2.2765(11) . ?
N1 C1 1.458(6) . ?
N1 H1NA 0.8900 . ?
N1 H1NB 0.8900 . ?
N1 H1NC 0.8900 . ?
N2 C4 1.466(6) . ?
N2 H2NA 0.8900 . ?
N2 H2NB 0.8900 . ?
N2 H2NC 0.8900 . ?
C1 C2 1.365(9) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
C2 C3 1.585(11) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C3 1.476(19) 2_757 ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
C4 C5 1.431(10) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 C6 1.620(12) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C6 C6 1.399(15) 2_667 ?
C6 H6A 0.9700 . ?
C6 H6AB 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
Cl3 Zn1 Cl4 111.51(5) . . ?
Cl3 Zn1 Cl1 111.30(5) . . ?
Cl4 Zn1 Cl1 105.94(4) . . ?
Cl3 Zn1 Cl2 110.61(4) . . ?
Cl4 Zn1 Cl2 110.37(5) . . ?
Cl1 Zn1 Cl2 106.92(4) . . ?
C1 N1 H1NA 109.5 . . ?
C1 N1 H1NB 109.5 . . ?
H1NA N1 H1NB 109.5 . . ?
C1 N1 H1NC 109.5 . . ?
H1NA N1 H1NC 109.5 . . ?
H1NB N1 H1NC 109.5 . . ?
C4 N2 H2NA 109.5 . . ?
C4 N2 H2NB 109.5 . . ?
H2NA N2 H2NB 109.5 . . ?
C4 N2 H2NC 109.5 . . ?
H2NA N2 H2NC 109.5 . . ?
H2NB N2 H2NC 109.5 . . ?
C2 C1 N1 116.0(6) . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1AB 108.3 . . ?
N1 C1 H1AB 108.3 . . ?
H1A C1 H1AB 107.4 . . ?
C1 C2 C3 113.6(8) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2AB 108.8 . . ?
C3 C2 H2AB 108.8 . . ?
H2A C2 H2AB 107.7 . . ?
C3 C3 C2 117.0(10) 2_757 . ?
C3 C3 H3A 108.0 2_757 . ?
C2 C3 H3A 108.0 . . ?
C3 C3 H3AB 108.0 2_757 . ?
C2 C3 H3AB 108.0 . . ?
H3A C3 H3AB 107.3 . . ?
C5 C4 N2 115.9(6) . . ?
C5 C4 H4A 108.3 . . ?
N2 C4 H4A 108.3 . . ?
C5 C4 H4AB 108.3 . . ?
N2 C4 H4AB 108.3 . . ?
H4A C4 H4AB 107.4 . . ?
C4 C5 C6 115.0(7) . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5AB 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
H5A C5 H5AB 107.5 . . ?
C6 C6 C5 116.8(9) 2_667 . ?
C6 C6 H6A 108.1 2_667 . ?
C5 C6 H6A 108.1 . . ?
C6 C6 H6AB 108.1 2_667 . ?
C5 C6 H6AB 108.1 . . ?
H6A C6 H6AB 107.3 . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.068

