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#$Date: 2022-04-06 11:34:41 +0300 (Wed, 06 Apr 2022) $
#$Revision: 274380 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105045.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_8105045
loop_
_publ_author_name
'Lo, Kong Mun'
'Lee, See Mun'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of
 catena-poly[tri(4-chlorophenyl)-(μ2-hydroxido)tin(IV)] -- 2-propanol
 (1/1), C21H21Cl3O2Sn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              159
_journal_page_last               161
_journal_paper_doi               10.1515/ncrs-2019-0552
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C18 H13 Cl3 O Sn, C3 H8 O'
_chemical_formula_sum            'C21 H21 Cl3 O2 Sn'
_chemical_formula_weight         530.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.0700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.33600(10)
_cell_length_b                   8.23320(10)
_cell_length_c                   20.2443(2)
_cell_measurement_reflns_used    26139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2010
_cell_measurement_theta_min      4.5040
_cell_volume                     2156.10(4)
_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-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49159
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         3.606
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.955
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+1.1987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3647
_reflns_number_total             3845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0552_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105045
_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   0.233
_shelx_estimated_absorpt_t_max   0.667
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.74641(2) 0.62820(2) 0.25099(2) 0.01366(6) Uani 1 1 d . . . . .
Cl1 Cl 0.85701(4) 0.45614(6) 0.58296(2) 0.02580(11) Uani 1 1 d . . . . .
Cl2 Cl 1.14436(5) 0.86190(7) 0.12846(4) 0.04162(15) Uani 1 1 d . . . . .
Cl3 Cl 0.29619(4) 0.47006(6) 0.03131(2) 0.03108(12) Uani 1 1 d . . . . .
O1 O 0.70141(10) 0.87677(13) 0.26734(7) 0.0165(3) Uani 1 1 d D . . . .
H1O H 0.6489(13) 0.881(3) 0.2829(12) 0.025 Uiso 1 1 d D U . . .
C1 C 0.78181(13) 0.5769(2) 0.35770(9) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.72610(15) 0.6470(2) 0.40081(10) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.6720 0.7214 0.3826 0.024 Uiso 1 1 calc R U . . .
C3 C 0.74872(16) 0.6094(2) 0.46977(10) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.7101 0.6568 0.4985 0.027 Uiso 1 1 calc R U . . .
C4 C 0.82802(14) 0.5023(2) 0.49600(9) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.88599(14) 0.4329(2) 0.45525(9) 0.0201(4) Uani 1 1 d . . . . .
H5 H 0.9410 0.3606 0.4741 0.024 Uiso 1 1 calc R U . . .
C6 C 0.86223(13) 0.4710(2) 0.38622(9) 0.0181(4) Uani 1 1 d . . . . .
H6 H 0.9017 0.4237 0.3579 0.022 Uiso 1 1 calc R U . . .
C7 C 0.87130(13) 0.7107(2) 0.21065(9) 0.0158(3) Uani 1 1 d . . . . .
C8 C 0.96992(14) 0.7304(2) 0.25384(9) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.9797 0.7115 0.3013 0.026 Uiso 1 1 calc R U . . .
C9 C 1.05356(15) 0.7768(2) 0.22895(10) 0.0270(4) Uani 1 1 d . . . . .
H9 H 1.1200 0.7897 0.2588 0.032 Uiso 1 1 calc R U . . .
C10 C 1.03870(16) 0.8041(2) 0.15984(11) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.94273(16) 0.7860(2) 0.11552(10) 0.0279(4) Uani 1 1 d . . . . .
H11 H 0.9337 0.8056 0.0682 0.033 Uiso 1 1 calc R U . . .
C12 C 0.85949(14) 0.7388(2) 0.14113(9) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.7934 0.7255 0.1108 0.026 Uiso 1 1 calc R U . . .
C13 C 0.60105(13) 0.5794(2) 0.18139(9) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.50882(15) 0.6493(2) 0.18890(10) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.5103 0.7214 0.2258 0.025 Uiso 1 1 calc R U . . .
C15 C 0.41476(16) 0.6150(2) 0.14327(11) 0.0232(4) Uani 1 1 d . . . . .
H15 H 0.3524 0.6619 0.1491 0.028 Uiso 1 1 calc R U . . .
C16 C 0.41373(14) 0.5117(2) 0.08945(9) 0.0222(4) Uani 1 1 d . . . . .
C17 C 0.50345(15) 0.4420(2) 0.08004(9) 0.0222(4) Uani 1 1 d . . . . .
H17 H 0.5015 0.3714 0.0426 0.027 Uiso 1 1 calc R U . . .
C18 C 0.59676(14) 0.4767(2) 0.12617(9) 0.0196(4) Uani 1 1 d . . . . .
H18 H 0.6587 0.4294 0.1198 0.024 Uiso 1 1 calc R U . . .
O2 O 0.52056(12) 0.88333(16) 0.32963(9) 0.0302(3) Uani 1 1 d D . . . .
H2O H 0.507(2) 0.9835(14) 0.3316(14) 0.045 Uiso 1 1 d D U . . .
C19 C 0.44785(16) 0.7908(3) 0.35541(11) 0.0300(4) Uani 1 1 d . . . . .
H19 H 0.4620 0.6733 0.3490 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4606(2) 0.8188(5) 0.43005(13) 0.0641(9) Uani 1 1 d . . . . .
H20A H 0.5318 0.7936 0.4544 0.096 Uiso 1 1 calc R U . . .
H20B H 0.4129 0.7484 0.4467 0.096 Uiso 1 1 calc R U . . .
H20C H 0.4455 0.9326 0.4379 0.096 Uiso 1 1 calc R U . . .
C21 C 0.33907(19) 0.8250(4) 0.31621(14) 0.0518(7) Uani 1 1 d . . . . .
H21A H 0.3217 0.9383 0.3234 0.078 Uiso 1 1 calc R U . . .
H21B H 0.2914 0.7527 0.3320 0.078 Uiso 1 1 calc R U . . .
H21C H 0.3331 0.8065 0.2676 0.078 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'
O O 0.0492 0.0322 '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
C7 Sn C13 118.28(7) . .
C7 Sn C1 116.61(6) . .
C13 Sn C1 124.79(7) . .
C7 Sn O1 91.63(6) . .
C13 Sn O1 92.15(6) . .
C1 Sn O1 91.91(6) . .
C7 Sn O1 85.88(6) . 2_645
C13 Sn O1 89.17(6) . 2_645
C1 Sn O1 89.07(6) . 2_645
O1 Sn O1 177.51(2) . 2_645
Sn O1 Sn 137.14(7) . 2_655
Sn O1 H1O 112.7(14) . .
Sn O1 H1O 110.1(14) 2_655 .
C6 C1 C2 118.09(16) . .
C6 C1 Sn 120.04(13) . .
C2 C1 Sn 121.87(13) . .
C3 C2 C1 121.05(17) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 119.19(18) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 121.43(17) . .
C5 C4 Cl1 119.42(14) . .
C3 C4 Cl1 119.15(15) . .
C4 C5 C6 118.82(17) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C5 C6 C1 121.41(17) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C12 C7 C8 117.94(16) . .
C12 C7 Sn 122.04(13) . .
C8 C7 Sn 119.95(13) . .
C9 C8 C7 121.47(17) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 118.88(18) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C11 C10 C9 121.47(18) . .
C11 C10 Cl2 119.69(16) . .
C9 C10 Cl2 118.84(16) . .
C10 C11 C12 119.06(18) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C11 C12 C7 121.17(17) . .
C11 C12 H12 119.4 . .
C7 C12 H12 119.4 . .
C18 C13 C14 118.13(16) . .
C18 C13 Sn 119.80(13) . .
C14 C13 Sn 122.07(13) . .
C15 C14 C13 121.19(18) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C16 C15 C14 118.87(19) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C17 C16 C15 121.50(17) . .
C17 C16 Cl3 119.34(15) . .
C15 C16 Cl3 119.16(15) . .
C16 C17 C18 119.01(17) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C13 C18 C17 121.29(17) . .
C13 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C19 O2 H2O 109(2) . .
O2 C19 C20 111.5(2) . .
O2 C19 C21 111.18(19) . .
C20 C19 C21 111.3(2) . .
O2 C19 H19 107.6 . .
C20 C19 H19 107.6 . .
C21 C19 H19 107.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn C7 2.1363(17) .
Sn C13 2.1393(17) .
Sn C1 2.1381(17) .
Sn O1 2.1805(11) .
Sn O1 2.2434(11) 2_645
Cl1 C4 1.7500(17) .
Cl2 C10 1.7467(19) .
Cl3 C16 1.7502(18) .
O1 Sn 2.2434(11) 2_655
O1 H1O 0.836(10) .
C1 C6 1.394(3) .
C1 C2 1.401(3) .
C2 C3 1.390(3) .
C2 H2 0.9500 .
C3 C4 1.380(3) .
C3 H3 0.9500 .
C4 C5 1.384(3) .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.397(2) .
C7 C8 1.401(2) .
C8 C9 1.385(3) .
C8 H8 0.9500 .
C9 C10 1.383(3) .
C9 H9 0.9500 .
C10 C11 1.381(3) .
C11 C12 1.390(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.391(3) .
C13 C14 1.399(3) .
C14 C15 1.394(3) .
C14 H14 0.9500 .
C15 C16 1.379(3) .
C15 H15 0.9500 .
C16 C17 1.381(3) .
C17 C18 1.392(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
O2 C19 1.428(3) .
O2 H2O 0.847(10) .
C19 C20 1.497(3) .
C19 C21 1.501(3) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
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 -1.4(3) . . . .
Sn C1 C2 C3 178.54(14) . . . .
C1 C2 C3 C4 0.6(3) . . . .
C2 C3 C4 C5 0.6(3) . . . .
C2 C3 C4 Cl1 179.57(15) . . . .
C3 C4 C5 C6 -0.9(3) . . . .
Cl1 C4 C5 C6 -179.87(14) . . . .
C4 C5 C6 C1 0.1(3) . . . .
C2 C1 C6 C5 1.1(3) . . . .
Sn C1 C6 C5 -178.86(13) . . . .
C12 C7 C8 C9 0.2(3) . . . .
Sn C7 C8 C9 177.14(15) . . . .
C7 C8 C9 C10 0.0(3) . . . .
C8 C9 C10 C11 0.0(3) . . . .
C8 C9 C10 Cl2 -179.76(15) . . . .
C9 C10 C11 C12 -0.2(3) . . . .
Cl2 C10 C11 C12 179.54(15) . . . .
C10 C11 C12 C7 0.4(3) . . . .
C8 C7 C12 C11 -0.4(3) . . . .
Sn C7 C12 C11 -177.30(14) . . . .
C18 C13 C14 C15 1.2(3) . . . .
Sn C13 C14 C15 -179.52(14) . . . .
C13 C14 C15 C16 -0.8(3) . . . .
C14 C15 C16 C17 0.1(3) . . . .
C14 C15 C16 Cl3 -179.19(15) . . . .
C15 C16 C17 C18 0.2(3) . . . .
Cl3 C16 C17 C18 179.49(14) . . . .
C14 C13 C18 C17 -0.9(3) . . . .
Sn C13 C18 C17 179.80(14) . . . .
C16 C17 C18 C13 0.2(3) . . . .
