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#$Date: 2022-02-09 12:37:07 +0200 (Wed, 09 Feb 2022) $
#$Revision: 272881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104561.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_8104561
loop_
_publ_author_name
'Lo, Kong Mun'
'Lee, See Mun'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Crystal structure of dichlorido-bis(4-chlorophenyl-\kC 1)tin(IV),
 C12H8Cl4Sn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1183
_journal_page_last               1185
_journal_paper_doi               10.1515/ncrs-2021-0271
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C12 H8 Cl4 Sn'
_chemical_formula_sum            'C12 H8 Cl4 Sn'
_chemical_formula_weight         412.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.5060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.42380(10)
_cell_length_b                   18.2079(2)
_cell_length_c                   5.76170(10)
_cell_measurement_reflns_used    12918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3130
_cell_measurement_theta_min      3.2850
_cell_volume                     1401.77(3)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         4.858
_exptl_absorpt_coefficient_mu    21.300
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro [1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+0.5886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2456
_reflns_number_total             2491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0271_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104561
_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.
;
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.454
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Sn Sn 0.69707(2) 0.38500(2) 0.14457(3) 0.01743(11) Uani 1 1 d . . . . .
Cl1 Cl 0.71380(5) 0.30683(3) -0.17040(10) 0.02162(16) Uani 1 1 d . . . . .
Cl2 Cl 0.68098(5) 0.50129(3) -0.02919(11) 0.02462(17) Uani 1 1 d . . . . .
Cl3 Cl 1.08960(6) 0.37999(4) 0.92412(15) 0.0347(2) Uani 1 1 d . . . . .
Cl4 Cl 0.23910(5) 0.34664(4) 0.45676(14) 0.03184(19) Uani 1 1 d . . . . .
C1 C 0.8316(3) 0.38803(14) 0.3654(5) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.8474(2) 0.44579(16) 0.5220(5) 0.0253(6) Uani 1 1 d . . . . .
H2 H 0.802879 0.486491 0.512635 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9282(2) 0.44429(17) 0.6928(5) 0.0288(6) Uani 1 1 d . . . . .
H3 H 0.939041 0.483496 0.801085 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9923(2) 0.38482(15) 0.7019(6) 0.0234(7) Uani 1 1 d . . . . .
C5 C 0.9801(2) 0.32818(16) 0.5405(5) 0.0232(6) Uani 1 1 d . . . . .
H5 H 1.026672 0.288785 0.544848 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8990(2) 0.33008(15) 0.3729(5) 0.0211(5) Uani 1 1 d . . . . .
H6 H 0.889385 0.291425 0.262309 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5536(2) 0.36617(15) 0.2538(5) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.4833(2) 0.32459(15) 0.1188(5) 0.0210(6) Uani 1 1 d . . . . .
H8 H 0.501629 0.300018 -0.016197 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3858(2) 0.31884(15) 0.1809(5) 0.0232(6) Uani 1 1 d . . . . .
H9 H 0.337130 0.291553 0.086473 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3607(2) 0.35287(15) 0.3795(5) 0.0238(6) Uani 1 1 d . . . . .
C11 C 0.4306(3) 0.39390(16) 0.5203(6) 0.0235(6) Uani 1 1 d . . . . .
H11 H 0.412298 0.416897 0.658026 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5269(2) 0.40051(17) 0.4558(5) 0.0217(6) Uani 1 1 d . . . . .
H12 H 0.575122 0.428522 0.549389 0.026 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
C1 Sn C7 125.29(11) . .
C1 Sn Cl1 110.15(8) . .
C7 Sn Cl1 106.94(8) . .
C1 Sn Cl2 105.83(7) . .
C7 Sn Cl2 102.99(8) . .
Cl1 Sn Cl2 103.33(2) . .
C6 C1 C2 119.8(3) . .
C6 C1 Sn 121.1(2) . .
C2 C1 Sn 118.7(2) . .
C1 C2 C3 120.2(3) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 118.8(3) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 121.7(3) . .
C3 C4 Cl3 119.2(2) . .
C5 C4 Cl3 119.1(2) . .
C6 C5 C4 118.8(3) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C1 120.5(3) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C8 C7 C12 119.7(3) . .
C8 C7 Sn 120.8(2) . .
C12 C7 Sn 119.3(2) . .
C7 C8 C9 120.1(3) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C10 C9 C8 119.5(3) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 121.4(3) . .
C9 C10 Cl4 119.8(2) . .
C11 C10 Cl4 118.8(2) . .
C12 C11 C10 118.9(3) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C7 120.3(3) . .
C11 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn C1 2.108(4) .
Sn C7 2.111(3) .
Sn Cl1 2.3341(6) .
Sn Cl2 2.3432(6) .
Cl3 C4 1.742(3) .
Cl4 C10 1.737(3) .
C1 C6 1.388(4) .
C1 C2 1.389(4) .
C2 C3 1.394(4) .
C2 H2 0.9500 .
C3 C4 1.380(5) .
C3 H3 0.9500 .
C4 C5 1.388(4) .
C5 C6 1.385(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.389(4) .
C7 C12 1.398(4) .
C8 C9 1.393(4) .
C8 H8 0.9500 .
C9 C10 1.371(4) .
C9 H9 0.9500 .
C10 C11 1.396(5) .
C11 C12 1.385(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
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
C6 C1 C2 C3 -2.7(5) . . . .
Sn C1 C2 C3 170.8(2) . . . .
C1 C2 C3 C4 0.5(5) . . . .
C2 C3 C4 C5 2.4(5) . . . .
C2 C3 C4 Cl3 -176.6(2) . . . .
C3 C4 C5 C6 -2.9(5) . . . .
Cl3 C4 C5 C6 176.0(2) . . . .
C4 C5 C6 C1 0.6(4) . . . .
C2 C1 C6 C5 2.2(4) . . . .
Sn C1 C6 C5 -171.2(2) . . . .
C12 C7 C8 C9 1.8(4) . . . .
Sn C7 C8 C9 -173.5(2) . . . .
C7 C8 C9 C10 -1.8(4) . . . .
C8 C9 C10 C11 0.6(4) . . . .
C8 C9 C10 Cl4 179.4(2) . . . .
C9 C10 C11 C12 0.5(4) . . . .
Cl4 C10 C11 C12 -178.4(2) . . . .
C10 C11 C12 C7 -0.4(4) . . . .
C8 C7 C12 C11 -0.7(4) . . . .
Sn C7 C12 C11 174.6(2) . . . .
