# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_[BMIm][Pb(AlCl4)3]
_database_code_depnum_ccdc_archive 'CCDC 2041327'
loop_
_audit_author_name
_audit_author_address
'Silke Wolf'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;


#============================================================================== 

_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al3 Cl12 Pb, 2(C5 H9 N)'
_chemical_formula_sum            'C10 H18 Al3 Cl12 N2 Pb'
_chemical_formula_weight         879.79
_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'
Al Al 0.0645 0.0514 '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'
Pb Pb -3.3944 10.1111 '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                   15.056(12)
_cell_length_b                   15.530(13)
_cell_length_c                   11.876(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.00(7)
_cell_angle_gamma                90
_cell_volume                     2735(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    362
_cell_measurement_temperature    213
_cell_measurement_theta_max      15.70
_cell_measurement_theta_min      1.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.443
_exptl_absorpt_correction_T_max  0.3204
_exptl_absorpt_correction_T_min  0.0669
_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.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.983
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ?
_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                1752
_reflns_number_total             2689
_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       ?
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.940
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0974
_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. Uiso/Uaniso restraints and constraints
C4 \\sim N2 \\sim C2 \\sim C1 \\sim C8 \\sim C3 \\sim N1 \\sim C5 \\sim C6
\\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
3. Rigid body (RIGU) restrains
 C4, N2, C2, C1, C8, C3, N1, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N2(0.5) C3(0.5) H3(0.5) N1(0.5) C1(0.5) H1(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1)
5.c Fitted pentagon refined as free rotating group:
 N2(C2,C3,N1,C1)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pb01 Pb 0.500000 0.42496(3) 0.750000 0.04825(16) Uani 1 2 d S T P . .
Cl1 Cl 0.44294(13) 0.58060(13) 0.59862(18) 0.0596(5) Uani 1 1 d . . . . .
Cl2 Cl 0.32937(13) 0.52126(15) 0.33200(17) 0.0650(6) Uani 1 1 d . . . . .
Cl4 Cl 0.34349(14) 0.38723(13) 0.56552(17) 0.0586(5) Uani 1 1 d . . . . .
Cl5 Cl 0.55755(15) 0.26852(13) 0.64214(19) 0.0658(6) Uani 1 1 d . . . . .
Al1 Al 0.32592(14) 0.51750(15) 0.50860(19) 0.0486(5) Uani 1 1 d . . . . .
Al2 Al 0.500000 0.1821(2) 0.750000 0.0548(8) Uani 1 2 d S T P . .
Cl3 Cl 0.20702(14) 0.57107(16) 0.5426(2) 0.0782(7) Uani 1 1 d . . . . .
Cl6 Cl 0.39978(18) 0.10760(16) 0.6540(2) 0.0856(7) Uani 1 1 d . . . . .
N2 N 0.1424(11) 0.7129(10) 0.2214(13) 0.097(7) Uani 0.5 1 d G U P A -1
C2 C 0.1121(11) 0.6477(12) 0.1399(11) 0.181(8) Uani 1 1 d G U . A -1
H2 H 0.131904 0.639349 0.070709 0.217 Uiso 1 1 calc R U . A -1
C3 C 0.0464(10) 0.5976(10) 0.1825(13) 0.157(11) Uani 0.5 1 d G U P A -1
H3 H 0.015505 0.550655 0.146143 0.189 Uiso 0.5 1 calc R U P A -1
N1 N 0.0360(8) 0.6318(8) 0.2903(11) 0.076(4) Uani 0.5 1 d G U P A -1
C1 C 0.0954(10) 0.7031(8) 0.3144(10) 0.071(4) Uani 0.5 1 d G U P A -1
H1 H 0.102263 0.737324 0.379561 0.085 Uiso 0.5 1 calc R U P A -1
C5 C -0.125(2) 0.629(2) 0.288(3) 0.146(9) Uani 0.5 1 d . U P A -1
H5A H -0.141027 0.591046 0.222307 0.175 Uiso 0.5 1 calc R U P A -1
H5B H -0.168362 0.619566 0.338266 0.175 Uiso 0.5 1 calc R U P A -1
C8 C 0.2098(15) 0.766(2) 0.233(3) 0.077(9) Uani 0.5 1 d . U P A -1
H8A H 0.247746 0.753038 0.178605 0.116 Uiso 0.5 1 calc R U P A -1
H8B H 0.243936 0.761535 0.309214 0.116 Uiso 0.5 1 calc R U P A -1
H8C H 0.187349 0.824106 0.220999 0.116 Uiso 0.5 1 calc R U P A -1
C6 C -0.129(2) 0.706(2) 0.255(3) 0.134(10) Uani 0.5 1 d . U P A -1
H6A H -0.151672 0.705513 0.172959 0.161 Uiso 0.5 1 calc R U P A -1
H6B H -0.067464 0.727386 0.264308 0.161 Uiso 0.5 1 calc R U P A -1
C4 C -0.0273(11) 0.6032(10) 0.3537(19) 0.159(6) Uani 1 1 d . U . A -1
H4A H -0.016352 0.629577 0.428880 0.190 Uiso 1 1 calc R U . A -1
H4B H -0.022842 0.541225 0.363189 0.190 Uiso 1 1 calc R U . A -1
C7 C -0.183(3) 0.773(3) 0.306(4) 0.153(16) Uani 0.5 1 d . U P A -1
H7A H -0.192612 0.822228 0.256062 0.230 Uiso 0.5 1 calc R U P A -1
H7B H -0.150567 0.790410 0.379067 0.230 Uiso 0.5 1 calc R U P A -1
H7C H -0.240131 0.749098 0.314587 0.230 Uiso 0.5 1 calc R U P A -1


_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
Pb01 Cl1 3.046(3) . ?
Pb01 Cl1 3.046(3) 2_656 ?
Pb01 Cl2 3.019(3) 6_566 ?
Pb01 Cl2 3.019(3) 5_666 ?
Pb01 Cl4 2.984(3) 2_656 ?
Pb01 Cl4 2.984(3) . ?
Pb01 Cl5 2.946(3) . ?
Pb01 Cl5 2.946(3) 2_656 ?
Cl1 Al1 2.134(3) . ?
Cl2 Al1 2.108(3) . ?
Cl4 Al1 2.135(3) . ?
Cl5 Al2 2.140(3) . ?
Al1 Cl3 2.076(3) . ?
Al2 Cl6 2.078(3) . ?
Al2 Cl6 2.078(3) 2_656 ?
N2 C2 1.4200 . ?
N2 C1 1.4200 . ?
N2 C8 1.30(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.4200 . ?
C3 H3 0.9300 . ?
C3 N1 1.4200 . ?
N1 C1 1.4200 . ?
N1 C4 1.386(15) . ?
C1 H1 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.27(4) . ?
C5 C4 1.59(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.51(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
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
Cl1 Pb01 Cl1 74.95(10) 2_656 . ?
Cl2 Pb01 Cl1 78.60(7) 6_566 . ?
Cl2 Pb01 Cl1 76.03(7) 5_666 . ?
Cl2 Pb01 Cl1 78.60(7) 5_666 2_656 ?
Cl2 Pb01 Cl1 76.03(7) 6_566 2_656 ?
Cl2 Pb01 Cl2 147.88(10) 5_666 6_566 ?
Cl4 Pb01 Cl1 134.04(6) 2_656 . ?
Cl4 Pb01 Cl1 134.04(6) . 2_656 ?
Cl4 Pb01 Cl1 67.46(7) . . ?
Cl4 Pb01 Cl1 67.46(7) 2_656 2_656 ?
Cl4 Pb01 Cl2 115.16(8) 2_656 6_566 ?
Cl4 Pb01 Cl2 115.16(8) . 5_666 ?
Cl4 Pb01 Cl2 71.55(8) 2_656 5_666 ?
Cl4 Pb01 Cl2 71.55(8) . 6_566 ?
Cl4 Pb01 Cl4 157.35(9) 2_656 . ?
Cl5 Pb01 Cl1 118.16(8) 2_656 2_656 ?
Cl5 Pb01 Cl1 146.83(7) . 2_656 ?
Cl5 Pb01 Cl1 118.16(8) . . ?
Cl5 Pb01 Cl1 146.83(7) 2_656 . ?
Cl5 Pb01 Cl2 134.38(6) . 6_566 ?
Cl5 Pb01 Cl2 134.38(6) 2_656 5_666 ?
Cl5 Pb01 Cl2 75.93(8) 2_656 6_566 ?
Cl5 Pb01 Cl2 75.93(7) . 5_666 ?
Cl5 Pb01 Cl4 76.89(7) 2_656 2_656 ?
Cl5 Pb01 Cl4 84.43(7) 2_656 . ?
Cl5 Pb01 Cl4 76.89(7) . . ?
Cl5 Pb01 Cl4 84.43(7) . 2_656 ?
Cl5 Pb01 Cl5 68.90(10) . 2_656 ?
Al1 Cl1 Pb01 93.15(11) . . ?
Al1 Cl2 Pb01 119.87(12) . 5_666 ?
Al1 Cl4 Pb01 94.88(10) . . ?
Al2 Cl5 Pb01 94.40(11) . . ?
Cl1 Al1 Cl4 103.33(13) . . ?
Cl2 Al1 Cl1 108.96(13) . . ?
Cl2 Al1 Cl4 108.55(13) . . ?
Cl3 Al1 Cl1 112.54(14) . . ?
Cl3 Al1 Cl2 110.70(14) . . ?
Cl3 Al1 Cl4 112.44(13) . . ?
Cl5 Al2 Cl5 102.30(18) 2_656 . ?
Cl6 Al2 Cl5 110.30(11) . 2_656 ?
Cl6 Al2 Cl5 110.58(12) . . ?
Cl6 Al2 Cl5 110.58(11) 2_656 2_656 ?
Cl6 Al2 Cl5 110.30(11) 2_656 . ?
Cl6 Al2 Cl6 112.3(2) 2_656 . ?
C2 N2 C1 108.0 . . ?
C8 N2 C2 133(2) . . ?
C8 N2 C1 118(2) . . ?
N2 C2 H2 126.0 . . ?
N2 C2 C3 108.0 . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 126.0 . . ?
N1 C3 C2 108.0 . . ?
N1 C3 H3 126.0 . . ?
C3 N1 C1 108.0 . . ?
C4 N1 C3 124.3(12) . . ?
C4 N1 C1 127.5(12) . . ?
N2 C1 H1 126.0 . . ?
N1 C1 N2 108.0 . . ?
N1 C1 H1 126.0 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C6 C5 C4 112(3) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
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 . . ?
C5 C6 H6A 106.9 . . ?
C5 C6 H6B 106.9 . . ?
C5 C6 C7 122(4) . . ?
H6A C6 H6B 106.7 . . ?
C7 C6 H6A 106.9 . . ?
C7 C6 H6B 106.9 . . ?
N1 C4 C5 108.5(17) . . ?
N1 C4 H4A 110.0 . . ?
N1 C4 H4B 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
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
N2 C2 C3 N1 0.0 . . . . ?
C2 N2 C1 N1 0.0 . . . . ?
C2 C3 N1 C1 0.0 . . . . ?
C2 C3 N1 C4 175.1(17) . . . . ?
C3 N1 C1 N2 0.0 . . . . ?
C3 N1 C4 C5 -68(2) . . . . ?
C1 N2 C2 C3 0.0 . . . . ?
C1 N1 C4 C5 106(2) . . . . ?
C8 N2 C2 C3 168(3) . . . . ?
C8 N2 C1 N1 -170(3) . . . . ?
C6 C5 C4 N1 -47(4) . . . . ?
C4 N1 C1 N2 -174.9(18) . . . . ?
C4 C5 C6 C7 -112(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_[BMPyr][Sn(AlCl4)3]
_database_code_depnum_ccdc_archive 'CCDC 2041328'
loop_
_audit_author_name
_audit_author_address
'Silke Wolf'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;


#============================================================================== 






_audit_creation_date             2020-04-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Cl4 Sn, 2(Al Cl4), C9 H20 N'
_chemical_formula_sum            'C9 H20 Al3 Cl12 N Sn'
_chemical_formula_weight         767.29
_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'
Al Al 0.1764 0.1845 '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'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1615 4.3614 '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                   15.1104(5)
_cell_length_b                   15.5634(4)
_cell_length_c                   11.9715(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.519(3)
_cell_angle_gamma                90
_cell_volume                     2797.12(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22006
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.18
_cell_measurement_theta_min      3.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.404
_exptl_absorpt_correction_T_max  0.1149
_exptl_absorpt_correction_T_min  0.0397
_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            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16727
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.482
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_temperature      180
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 1483 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           '1.34143, 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         10.810
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              10
_reflns_limit_h_min              -19
_reflns_limit_k_max              20
_reflns_limit_k_min              -18
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                3063
_reflns_number_total             3119
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         13384
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.079
_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)+(0.0459P)²+2.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C6
 1.47 with sigma of 0.02
 N1-C2
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
;
_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
Sn1 Sn 0.500000 0.57900(2) 0.250000 0.03563(9) Uani 1 2 d S T P . .
Cl1 Cl 0.43557(5) 0.72929(4) 0.35506(6) 0.04716(16) Uani 1 1 d . . . . .
Cl2 Cl 0.59600(8) 0.89205(6) 0.34706(9) 0.0803(3) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.81828(7) 0.250000 0.0472(3) Uani 1 2 d S T P . .
Cl3 Cl 0.65177(4) 0.61839(4) 0.42150(5) 0.04209(15) Uani 1 1 d . . . . .
Cl4 Cl 0.78912(5) 0.43446(6) 0.43807(6) 0.05566(19) Uani 1 1 d . . . . .
Cl5 Cl 0.55498(4) 0.42242(4) 0.40110(5) 0.03706(14) Uani 1 1 d . . . . .
Cl6 Cl 0.66741(4) 0.48641(4) 0.65927(4) 0.03977(14) Uani 1 1 d . . . . .
Al2 Al 0.67070(4) 0.48792(5) 0.48098(5) 0.03160(15) Uani 1 1 d . . . . .
N1 N 1.0614(5) 0.3427(4) 0.6873(5) 0.0338(12) Uani 0.5 1 d D . P A -1
C1 C 1.0229(6) 0.4173(4) 0.6192(7) 0.0650(18) Uani 0.5 1 d . . P A -1
H1A H 1.069555 0.446425 0.586119 0.098 Uiso 0.5 1 calc R U P A -1
H1B H 0.995449 0.456298 0.666862 0.098 Uiso 0.5 1 calc R U P A -1
H1C H 0.979173 0.396884 0.560774 0.098 Uiso 0.5 1 calc R U P A -1
C2 C 1.1273(4) 0.3707(4) 0.7803(6) 0.0581(15) Uani 0.5 1 d D . P A -1
H2A H 1.098096 0.393203 0.842255 0.070 Uiso 0.5 1 calc R U P A -1
H2B H 1.166233 0.414561 0.755446 0.070 Uiso 0.5 1 calc R U P A -1
C3 C 1.1798(4) 0.2882(4) 0.8153(7) 0.0606(17) Uani 0.5 1 d . . P A -1
H3A H 1.241733 0.301436 0.839390 0.073 Uiso 0.5 1 calc R U P A -1
H3B H 1.154525 0.259486 0.876196 0.073 Uiso 0.5 1 calc R U P A -1
C4 C 1.1714(8) 0.2320(8) 0.7098(10) 0.055(2) Uani 0.5 1 d . . P A -1
H4A H 1.229350 0.220604 0.685516 0.066 Uiso 0.5 1 calc R U P A -1
H4B H 1.142767 0.177719 0.723184 0.066 Uiso 0.5 1 calc R U P A -1
C5 C 1.1154(9) 0.2841(7) 0.6251(9) 0.0503(19) Uani 0.5 1 d . . P A -1
H5A H 1.152723 0.316881 0.579816 0.060 Uiso 0.5 1 calc R U P A -1
H5B H 1.076946 0.247112 0.575716 0.060 Uiso 0.5 1 calc R U P A -1
C6 C 1.0169(6) 0.2942(4) 0.7668(14) 0.067(4) Uani 0.5 1 d D . P A -1
H6A H 1.056956 0.284639 0.834939 0.080 Uiso 0.5 1 calc R U P A -1
H6B H 0.998489 0.238804 0.735198 0.080 Uiso 0.5 1 calc R U P A -1
C7 C 0.9297(12) 0.3490(13) 0.7957(18) 0.129(7) Uani 0.5 1 d . U P A -1
H7A H 0.897095 0.371296 0.727355 0.155 Uiso 0.5 1 calc R U P A -1
H7B H 0.947614 0.396742 0.845225 0.155 Uiso 0.5 1 calc R U P A -1
C8 C 0.8668(16) 0.2797(17) 0.859(2) 0.130(8) Uani 0.5 1 d . U P A -1
H8A H 0.904366 0.234274 0.893470 0.156 Uiso 0.5 1 calc R U P A -1
H8B H 0.839873 0.309286 0.917672 0.156 Uiso 0.5 1 calc R U P A -1
C9 C 0.7999(9) 0.2436(12) 0.7831(19) 0.102(7) Uani 0.5 1 d . U P A -1
H9A H 0.826074 0.204904 0.733708 0.154 Uiso 0.5 1 calc R U P A -1
H9B H 0.768722 0.288363 0.739744 0.154 Uiso 0.5 1 calc R U P A -1
H9C H 0.758945 0.212681 0.823884 0.154 Uiso 0.5 1 calc R U P A -1


_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
Sn1 Cl1 2.8773(7) . ?
Sn1 Cl1 2.8773(7) 2_655 ?
Cl1 Al1 2.1740(10) . ?
Cl2 Al1 2.0951(11) . ?
Cl3 Al2 2.1601(9) . ?
Cl4 Al2 2.0898(9) . ?
Cl5 Al2 2.1520(9) . ?
Cl6 Al2 2.1407(8) . ?
N1 C1 1.497(9) . ?
N1 C2 1.473(8) . ?
N1 C5 1.480(13) . ?
N1 C6 1.440(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.542(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.530(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.486(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.64(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.67(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.40(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
Cl1 Sn1 Cl1 71.23(3) . 2_655 ?
Al1 Cl1 Sn1 93.96(3) . . ?
Cl1 Al1 Cl1 100.85(6) 2_655 . ?
Cl2 Al1 Cl1 110.03(4) 2_655 . ?
Cl2 Al1 Cl1 110.83(4) . . ?
Cl2 Al1 Cl1 110.03(4) . 2_655 ?
Cl2 Al1 Cl1 110.83(4) 2_655 2_655 ?
Cl2 Al1 Cl2 113.55(8) 2_655 . ?
Cl4 Al2 Cl3 112.23(4) . . ?
Cl4 Al2 Cl5 112.17(4) . . ?
Cl4 Al2 Cl6 110.99(4) . . ?
Cl5 Al2 Cl3 103.20(4) . . ?
Cl6 Al2 Cl3 108.77(4) . . ?
Cl6 Al2 Cl5 109.16(4) . . ?
C2 N1 C1 111.7(6) . . ?
C2 N1 C5 101.5(7) . . ?
C5 N1 C1 113.9(6) . . ?
C6 N1 C1 125.8(7) . . ?
C6 N1 C2 88.9(6) . . ?
C6 N1 C5 109.6(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 111.0 . . ?
N1 C2 H2B 111.0 . . ?
N1 C2 C3 104.0(5) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 C2 105.1(7) . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C3 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C5 C4 C3 103.8(9) . . ?
C5 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
N1 C5 C4 107.3(8) . . ?
N1 C5 H5A 110.3 . . ?
N1 C5 H5B 110.3 . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
N1 C6 C7 108.3(7) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
C6 C7 C8 105.7(15) . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 111.9(18) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
N1 C2 C3 C4 26.0(9) . . . . ?
N1 C6 C7 C8 165.0(13) . . . . ?
C1 N1 C2 C3 -162.4(7) . . . . ?
C1 N1 C5 C4 162.1(8) . . . . ?
C1 N1 C6 C7 -15.2(15) . . . . ?
C2 N1 C5 C4 41.9(10) . . . . ?
C2 N1 C6 C7 101.1(12) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
C3 C4 C5 N1 -25.1(11) . . . . ?
C5 N1 C2 C3 -40.7(7) . . . . ?
C5 N1 C6 C7 -157.1(10) . . . . ?
C6 N1 C2 C3 69.0(7) . . . . ?
C6 N1 C5 C4 -51.1(11) . . . . ?
C6 C7 C8 C9 -96(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[BMIm][Sn(AlCl4)3]
_database_code_depnum_ccdc_archive 'CCDC 2041329'
loop_
_audit_author_name
_audit_author_address
'Silke Wolf'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;


#============================================================================== 

_audit_creation_date             2020-04-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Sn, 3(Al Cl4), C8 H15 N2'
_chemical_formula_sum            'C8 H15 Al3 Cl12 N2 Sn'
_chemical_formula_weight         764.25
_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'
Al Al 0.0645 0.0514 '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'
Sn Sn -0.6537 1.4246 '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                   15.063(3)
_cell_length_b                   15.569(2)
_cell_length_c                   11.9859(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.182(12)
_cell_angle_gamma                90
_cell_volume                     2766.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3538
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      58.8
_cell_measurement_theta_min      3.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  1.232
_exptl_absorpt_correction_T_min  0.561
_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            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.412
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       ?
_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                2703
_reflns_number_total             3758
_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       ?
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00179(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.030
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0833
_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. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.08
within 1.7A
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.08 within 1.7A
3. Others
 Fixed Sof: N1(0.5) N2(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2(0.5)
 C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sn1 Sn 0.000000 0.07587(2) 0.250000 0.05524(10) Uani 1 2 d S T P . .
Cl1 Cl -0.09943(7) 0.39025(6) 0.15247(9) 0.0927(3) Uani 1 1 d . . . . .
Cl2 Cl 0.05885(6) 0.22815(5) 0.14468(7) 0.07270(19) Uani 1 1 d . . . . .
Al1 Al 0.000000 0.31615(7) 0.250000 0.0605(3) Uani 1 2 d S T P . .
Cl3 Cl 0.16910(5) 0.01987(5) 0.16642(5) 0.06963(19) Uani 1 1 d . . . . .
Cl4 Cl 0.29264(5) 0.07025(6) -0.04271(8) 0.0854(3) Uani 1 1 d . . . . .
Cl5 Cl 0.15452(5) -0.11261(4) -0.06847(5) 0.06359(17) Uani 1 1 d . . . . .
Cl6 Cl 0.05678(5) 0.08126(4) -0.09997(6) 0.06537(17) Uani 1 1 d . . . . .
Al2 Al 0.17281(5) 0.01748(5) -0.00990(6) 0.05288(17) Uani 1 1 d . . . . .
N1 N 0.3694(8) 0.2123(11) 0.2884(11) 0.092(3) Uani 0.5 1 d . U P A -1
N2 N 0.4623(3) 0.1314(3) 0.2126(5) 0.0722(11) Uani 0.5 1 d . U P A -1
C1 C 0.2911(6) 0.2666(9) 0.2726(14) 0.100(4) Uani 0.5 1 d . U P A -1
H1A H 0.309593 0.325672 0.277548 0.150 Uiso 0.5 1 calc R U P A -1
H1B H 0.256063 0.254558 0.330388 0.150 Uiso 0.5 1 calc R U P A -1
H1C H 0.255272 0.255830 0.199433 0.150 Uiso 0.5 1 calc R U P A -1
C2 C 0.4061(4) 0.1950(4) 0.1880(6) 0.0718(14) Uani 0.5 1 d . U P A -1
H2 H 0.392452 0.223552 0.118973 0.086 Uiso 0.5 1 calc R U P A -1
C3 C 0.3952(8) 0.1519(7) 0.3565(8) 0.091(2) Uani 0.5 1 d . U P A -1
H3 H 0.377637 0.144922 0.426546 0.110 Uiso 0.5 1 calc R U P A -1
C4 C 0.4515(8) 0.0990(8) 0.3146(10) 0.088(2) Uani 0.5 1 d . U P A -1
H4 H 0.478051 0.049473 0.348839 0.106 Uiso 0.5 1 calc R U P A -1
C5 C 0.5228(7) 0.1047(8) 0.1404(10) 0.090(3) Uani 0.5 1 d . U P A -1
H5A H 0.507398 0.133557 0.067820 0.108 Uiso 0.5 1 calc R U P A -1
H5B H 0.516525 0.043342 0.127244 0.108 Uiso 0.5 1 calc R U P A -1
C6 C 0.6201(7) 0.1253(7) 0.1929(11) 0.101(3) Uani 0.5 1 d . U P A -1
H6A H 0.639436 0.080832 0.248624 0.121 Uiso 0.5 1 calc R U P A -1
H6B H 0.655448 0.117951 0.133400 0.121 Uiso 0.5 1 calc R U P A -1
C7 C 0.6468(11) 0.2047(12) 0.2462(13) 0.088(4) Uani 0.5 1 d . U P A -1
H7A H 0.594697 0.226848 0.274158 0.106 Uiso 0.5 1 calc R U P A -1
H7B H 0.691688 0.191234 0.312494 0.106 Uiso 0.5 1 calc R U P A -1
C8 C 0.6808(15) 0.2715(13) 0.193(2) 0.196(11) Uani 0.5 1 d . U P A -1
H8A H 0.657311 0.269091 0.113006 0.294 Uiso 0.5 1 calc R U P A -1
H8B H 0.745416 0.267576 0.204874 0.294 Uiso 0.5 1 calc R U P A -1
H8C H 0.663584 0.324900 0.222989 0.294 Uiso 0.5 1 calc R U P A -1


_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
Cl1 Al1 2.0788(11) . ?
Cl2 Al1 2.1569(10) . ?
Cl3 Al2 2.1243(10) . ?
Cl4 Al2 2.0830(11) . ?
Cl5 Al2 2.1454(11) . ?
Cl6 Al2 2.1304(10) . ?
N1 C1 1.436(16) . ?
N1 C2 1.436(15) . ?
N1 C3 1.261(15) . ?
N2 C2 1.301(8) . ?
N2 C4 1.359(12) . ?
N2 C5 1.425(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.341(17) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.524(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.42(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.37(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
Cl1 Al1 Cl1 112.58(8) 2 . ?
Cl1 Al1 Cl2 110.68(4) . . ?
Cl1 Al1 Cl2 110.60(4) . 2 ?
Cl1 Al1 Cl2 110.60(4) 2 . ?
Cl1 Al1 Cl2 110.68(4) 2 2 ?
Cl2 Al1 Cl2 101.13(6) . 2 ?
Cl3 Al2 Cl5 108.52(4) . . ?
Cl3 Al2 Cl6 109.42(4) . . ?
Cl4 Al2 Cl3 110.92(5) . . ?
Cl4 Al2 Cl5 112.09(5) . . ?
Cl4 Al2 Cl6 112.41(5) . . ?
Cl6 Al2 Cl5 103.17(4) . . ?
C2 N1 C1 115.4(11) . . ?
C3 N1 C1 132.6(13) . . ?
C3 N1 C2 106.4(11) . . ?
C2 N2 C4 108.1(7) . . ?
C2 N2 C5 123.0(7) . . ?
C4 N2 C5 129.0(6) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 126.7 . . ?
N2 C2 N1 106.5(7) . . ?
N2 C2 H2 126.7 . . ?
N1 C3 H3 124.5 . . ?
N1 C3 C4 111.0(10) . . ?
C4 C3 H3 124.5 . . ?
N2 C4 H4 126.5 . . ?
C3 C4 N2 107.0(9) . . ?
C3 C4 H4 126.5 . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
N2 C5 C6 111.0(10) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 106.5 . . ?
C5 C6 H6B 106.5 . . ?
H6A C6 H6B 106.5 . . ?
C7 C6 C5 123.1(10) . . ?
C7 C6 H6A 106.5 . . ?
C7 C6 H6B 106.5 . . ?
C6 C7 H7A 106.4 . . ?
C6 C7 H7B 106.4 . . ?
H7A C7 H7B 106.5 . . ?
C8 C7 C6 123.6(18) . . ?
C8 C7 H7A 106.4 . . ?
C8 C7 H7B 106.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
N1 C3 C4 N2 1.5(15) . . . . ?
N2 C5 C6 C7 -43.9(17) . . . . ?
C1 N1 C2 N2 -166.3(11) . . . . ?
C1 N1 C3 C4 156.0(16) . . . . ?
C2 N1 C3 C4 4.6(15) . . . . ?
C2 N2 C4 C3 -7.6(12) . . . . ?
C2 N2 C5 C6 110.8(10) . . . . ?
C3 N1 C2 N2 -9.3(12) . . . . ?
C4 N2 C2 N1 10.1(11) . . . . ?
C4 N2 C5 C6 -69.0(12) . . . . ?
C5 N2 C2 N1 -169.7(10) . . . . ?
C5 N2 C4 C3 172.3(10) . . . . ?
C5 C6 C7 C8 -96(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
