#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102725
loop_
_publ_author_name
'Zhi Liu'
'Hong-Xia Dai'
'Dan Zhao'
'Wen-Tao Yu'
'De-Liang Cui'
'Xu-Tang Tao'
'Min-Hua Jiang'
_publ_section_title
;
 Crystal structure of tetrakis(4-bromoanilinium) hexachlorotin(IV)
 dichloride, (BrC6H4NH3)4[SnCl6]Cl2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              389
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         '4(C6 H7 Br N), Cl6 Sn, 2(Cl)'
_chemical_formula_sum            'C24 H28 Br4 Cl8 N4 Sn'
_chemical_formula_weight         1094.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.8250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.1444(4)
_cell_length_b                   8.04090(10)
_cell_length_c                   20.8965(3)
_cell_measurement_reflns_used    3905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.69
_cell_volume                     3785.43(10)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17394
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.485
_exptl_absorpt_correction_T_max  0.5204
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+5.0940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2944
_reflns_number_total             4352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3010.cff
_cod_data_source_block           liuzhic06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3785.43(9)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               8102725
loop_
_symmetry_equiv_pos_as_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_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20917(2) 0.55606(9) 0.18342(4) 0.0844(2) Uani 1 1 d . . .
Br2 Br 0.17555(3) 1.00387(10) 0.03345(5) 0.1066(3) Uani 1 1 d . . .
C1 C 0.40428(18) 0.4265(6) 0.2982(2) 0.0463(10) Uani 1 1 d . . .
C2 C 0.3603(2) 0.3380(6) 0.2334(3) 0.0589(12) Uani 1 1 d . . .
H2 H 0.3698 0.2524 0.2129 0.071 Uiso 1 1 calc R . .
C3 C 0.3020(2) 0.3762(6) 0.1987(3) 0.0614(13) Uani 1 1 d . . .
H3 H 0.2715 0.3162 0.1550 0.074 Uiso 1 1 calc R . .
C4 C 0.2895(2) 0.5049(6) 0.2299(3) 0.0526(11) Uani 1 1 d . . .
C5 C 0.3336(2) 0.5925(6) 0.2947(3) 0.0587(12) Uani 1 1 d . . .
H5 H 0.3243 0.6781 0.3153 0.070 Uiso 1 1 calc R . .
C6 C 0.3920(2) 0.5542(6) 0.3297(3) 0.0564(12) Uani 1 1 d . . .
H6 H 0.4225 0.6136 0.3737 0.068 Uiso 1 1 calc R . .
C7 C 0.3504(2) 0.8682(7) 0.1493(3) 0.0706(15) Uani 1 1 d . . .
H7 H 0.3801 0.8203 0.1981 0.085 Uiso 1 1 calc R . .
C8 C 0.2948(2) 0.8972(8) 0.1303(4) 0.0782(16) Uani 1 1 d . . .
H8 H 0.2872 0.8711 0.1668 0.094 Uiso 1 1 calc R . .
C9 C 0.2516(2) 0.9634(7) 0.0587(3) 0.0624(13) Uani 1 1 d . . .
C10 C 0.2617(3) 1.0037(10) 0.0063(4) 0.113(3) Uani 1 1 d . . .
H10 H 0.2316 1.0498 -0.0427 0.136 Uiso 1 1 calc R . .
C11 C 0.3174(3) 0.9769(9) 0.0245(4) 0.102(2) Uani 1 1 d . . .
H11 H 0.3246 1.0045 -0.0122 0.123 Uiso 1 1 calc R . .
C12 C 0.36114(19) 0.9100(6) 0.0965(2) 0.0499(10) Uani 1 1 d . . .
Cl1 Cl 0.43893(5) -0.01587(15) 0.35678(6) 0.0571(3) Uani 1 1 d . . .
Cl2 Cl 0.44827(5) 0.25279(15) 0.49188(7) 0.0606(3) Uani 1 1 d . . .
Cl3 Cl 0.57032(4) 0.17237(14) 0.49751(6) 0.0499(3) Uani 1 1 d . . .
Cl4 Cl 0.5000 0.1452(2) 0.2500 0.0649(5) Uani 1 2 d S . .
Cl5 Cl 0.5000 0.6233(2) 0.2500 0.0627(4) Uani 1 2 d S . .
N1 N 0.46660(16) 0.3844(5) 0.3359(2) 0.0574(10) Uani 1 1 d . . .
H1A H 0.4683 0.2967 0.3113 0.086 Uiso 1 1 calc R . .
H1B H 0.4847 0.3604 0.3872 0.086 Uiso 1 1 calc R . .
H1C H 0.4846 0.4706 0.3319 0.086 Uiso 1 1 calc R . .
N2 N 0.42057(16) 0.8864(5) 0.1176(2) 0.0606(10) Uani 1 1 d . . .
H2A H 0.4424 0.9768 0.1425 0.091 Uiso 1 1 calc R . .
H2B H 0.4178 0.8693 0.0734 0.091 Uiso 1 1 calc R . .
H2C H 0.4377 0.7988 0.1498 0.091 Uiso 1 1 calc R . .
Sn1 Sn 0.5000 0.0000 0.5000 0.03703(14) Uani 1 2 d S . .
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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'
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
C2 C1 C6 121.8(4) . . ?
C2 C1 N1 119.5(4) . . ?
C6 C1 N1 118.6(4) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 Br1 119.6(4) . . ?
C3 C4 Br1 119.0(4) . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C12 C7 C8 119.5(5) . . ?
C12 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 Br2 119.5(4) . . ?
C8 C9 Br2 119.5(4) . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 N2 119.8(4) . . ?
C11 C12 N2 119.9(4) . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C12 N2 H2A 109.5 . . ?
C12 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C12 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Cl1 Sn1 Cl1 180.0 5_656 . ?
Cl1 Sn1 Cl3 89.28(4) 5_656 5_656 ?
Cl1 Sn1 Cl3 90.72(4) . 5_656 ?
Cl1 Sn1 Cl3 90.72(4) 5_656 . ?
Cl1 Sn1 Cl3 89.28(4) . . ?
Cl3 Sn1 Cl3 180.00(3) 5_656 . ?
Cl1 Sn1 Cl2 89.65(4) 5_656 . ?
Cl1 Sn1 Cl2 90.35(4) . . ?
Cl3 Sn1 Cl2 90.96(4) 5_656 . ?
Cl3 Sn1 Cl2 89.04(4) . . ?
Cl1 Sn1 Cl2 90.35(4) 5_656 5_656 ?
Cl1 Sn1 Cl2 89.65(4) . 5_656 ?
Cl3 Sn1 Cl2 89.04(4) 5_656 5_656 ?
Cl3 Sn1 Cl2 90.96(4) . 5_656 ?
Cl2 Sn1 Cl2 180.000(1) . 5_656 ?
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
Br1 C4 1.896(5) . ?
Br2 C9 1.899(5) . ?
C1 C2 1.365(6) . ?
C1 C6 1.370(6) . ?
C1 N1 1.468(5) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(7) . ?
C5 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.351(6) . ?
C7 C8 1.384(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.349(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.328(8) . ?
C10 C11 1.389(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(7) . ?
C11 H11 0.9300 . ?
C12 N2 1.464(5) . ?
Cl1 Sn1 2.4002(10) . ?
Cl2 Sn1 2.4462(11) . ?
Cl3 Sn1 2.4421(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
Sn1 Cl1 2.4002(10) 5_656 ?
Sn1 Cl3 2.4421(10) 5_656 ?
Sn1 Cl2 2.4462(11) 5_656 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl4 0.89 2.27 3.093(4) 154.0 1_565
N2 H2B Cl2 0.89 2.52 3.349(4) 155.2 6_565
N2 H2B Cl3 0.89 2.97 3.446(4) 115.1 2_665
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
C6 C1 C2 C3 -0.5(7) . . . . ?
N1 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C2 C3 C4 Br1 -179.0(4) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
Br1 C4 C5 C6 178.8(4) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
N1 C1 C6 C5 -179.5(4) . . . . ?
C4 C5 C6 C1 -0.4(8) . . . . ?
C12 C7 C8 C9 1.4(9) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C7 C8 C9 Br2 -179.7(5) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
Br2 C9 C10 C11 179.1(6) . . . . ?
C9 C10 C11 C12 -0.3(12) . . . . ?
C8 C7 C12 C11 -1.3(9) . . . . ?
C8 C7 C12 N2 177.3(5) . . . . ?
C10 C11 C12 C7 0.8(11) . . . . ?
C10 C11 C12 N2 -177.9(6) . . . . ?
