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#$Date: 2023-06-12 12:22:57 +0300 (Mon, 12 Jun 2023) $
#$Revision: 284454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107351.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_8107351
loop_
_publ_author_name
'Zhang, Shaoliang'
'Li, Shanshan'
_publ_section_title
;
 Crystal structure of [2-hydroxy-3-methyl-benzoato-k1 O-triphenyltin(IV)],
 C26H22O3Sn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               56
_journal_paper_doi               10.1515/ncrs-2022-0420
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C26 H22 O3 Sn'
_chemical_formula_sum            'C26 H22 O3 Sn'
_chemical_formula_weight         501.12
_chemical_name_common            complex1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                114.431(3)
_cell_angle_beta                 96.994(2)
_cell_angle_gamma                108.207(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8480(9)
_cell_length_b                   11.3511(11)
_cell_length_c                   11.4109(12)
_cell_measurement_reflns_used    2373
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.012
_cell_measurement_theta_min      2.308
_cell_volume                     1162.9(2)
_computing_cell_refinement       'SMART [1]'
_computing_data_collection       'SMART [1]'
_computing_data_reduction        'SMART [1]'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)[2]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5986
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'fine-focus sealed'
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.826
_exptl_transmission_factor_min   0.785
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0357
_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)+(0.0177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3222
_reflns_number_total             4050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0420_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1162.94(19)
_cod_database_code               8107351
_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   0.709
_shelx_estimated_absorpt_t_max   0.832
_shelxl_version_number           2014-3
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.73573(3) 0.44222(3) 0.11642(3) 0.05462(11) Uani 1 1 d . . . . .
O1 O 0.5917(2) 0.4799(3) 0.2110(2) 0.0571(6) Uani 1 1 d . . . . .
O2 O 0.7714(3) 0.6196(3) 0.3887(3) 0.0635(7) Uani 1 1 d . . . . .
O3 O 0.7399(3) 0.7707(3) 0.6184(3) 0.0778(8) Uani 1 1 d . . . . .
H3 H 0.7810 0.7402 0.5655 0.117 Uiso 1 1 calc R U . . .
C1 C 0.6461(4) 0.5700(4) 0.3383(4) 0.0523(9) Uani 1 1 d . . . . .
C2 C 0.5545(4) 0.6118(4) 0.4175(4) 0.0471(9) Uani 1 1 d . . . . .
C3 C 0.6062(4) 0.7108(4) 0.5534(4) 0.0530(9) Uani 1 1 d . . . . .
C4 C 0.5204(4) 0.7511(4) 0.6285(4) 0.0625(11) Uani 1 1 d . . . . .
C5 C 0.3850(5) 0.6936(5) 0.5633(5) 0.0709(12) Uani 1 1 d . . . . .
H5 H 0.3269 0.7213 0.6116 0.085 Uiso 1 1 calc R U . . .
C6 C 0.3316(4) 0.5958(5) 0.4287(5) 0.0792(13) Uani 1 1 d . . . . .
H6 H 0.2389 0.5584 0.3874 0.095 Uiso 1 1 calc R U . . .
C7 C 0.4163(4) 0.5537(4) 0.3555(4) 0.0664(11) Uani 1 1 d . . . . .
H7 H 0.3808 0.4867 0.2649 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5785(5) 0.8542(5) 0.7770(4) 0.0998(16) Uani 1 1 d . . . . .
H8A H 0.6145 0.8122 0.8226 0.150 Uiso 1 1 calc R U . . .
H8B H 0.5085 0.8775 0.8123 0.150 Uiso 1 1 calc R U . . .
H8C H 0.6497 0.9386 0.7907 0.150 Uiso 1 1 calc R U . . .
C9 C 0.8689(4) 0.6306(4) 0.1263(4) 0.0595(10) Uani 1 1 d . . . . .
C10 C 0.9660(4) 0.7441(4) 0.2423(5) 0.0751(12) Uani 1 1 d . . . . .
H10 H 0.9783 0.7385 0.3216 0.090 Uiso 1 1 calc R U . . .
C11 C 1.0448(5) 0.8654(5) 0.2410(6) 0.0933(16) Uani 1 1 d . . . . .
H11 H 1.1083 0.9414 0.3199 0.112 Uiso 1 1 calc R U . . .
C12 C 1.0304(5) 0.8745(6) 0.1258(7) 0.0998(18) Uani 1 1 d . . . . .
H12 H 1.0845 0.9563 0.1259 0.120 Uiso 1 1 calc R U . . .
C13 C 0.9371(6) 0.7642(6) 0.0099(6) 0.0983(17) Uani 1 1 d . . . . .
H13 H 0.9277 0.7706 -0.0691 0.118 Uiso 1 1 calc R U . . .
C14 C 0.8558(4) 0.6421(5) 0.0098(5) 0.0782(13) Uani 1 1 d . . . . .
H14 H 0.7918 0.5673 -0.0695 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5959(4) 0.3020(4) -0.0796(4) 0.0532(9) Uani 1 1 d . . . . .
C16 C 0.4600(4) 0.2799(4) -0.1049(4) 0.0644(11) Uani 1 1 d . . . . .
H16 H 0.4294 0.3299 -0.0357 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3697(5) 0.1857(5) -0.2301(5) 0.0767(12) Uani 1 1 d . . . . .
H17 H 0.2788 0.1718 -0.2448 0.092 Uiso 1 1 calc R U . . .
C18 C 0.4127(6) 0.1133(5) -0.3320(5) 0.0913(15) Uani 1 1 d . . . . .
H18 H 0.3518 0.0497 -0.4170 0.110 Uiso 1 1 calc R U . . .
C19 C 0.5463(6) 0.1339(6) -0.3093(5) 0.1081(18) Uani 1 1 d . . . . .
H19 H 0.5757 0.0833 -0.3792 0.130 Uiso 1 1 calc R U . . .
C20 C 0.6380(5) 0.2289(5) -0.1843(4) 0.0833(13) Uani 1 1 d . . . . .
H20 H 0.7289 0.2434 -0.1710 0.100 Uiso 1 1 calc R U . . .
C21 C 0.8147(4) 0.3260(4) 0.1859(4) 0.0507(9) Uani 1 1 d . . . . .
C22 C 0.9232(4) 0.3904(4) 0.2995(4) 0.0713(12) Uani 1 1 d . . . . .
H22 H 0.9656 0.4885 0.3478 0.086 Uiso 1 1 calc R U . . .
C23 C 0.9689(5) 0.3101(6) 0.3418(5) 0.0888(14) Uani 1 1 d . . . . .
H23 H 1.0421 0.3544 0.4183 0.107 Uiso 1 1 calc R U . . .
C24 C 0.9078(5) 0.1661(6) 0.2725(5) 0.0863(14) Uani 1 1 d . . . . .
H24 H 0.9391 0.1128 0.3020 0.104 Uiso 1 1 calc R U . . .
C25 C 0.8001(5) 0.1003(5) 0.1593(5) 0.0776(13) Uani 1 1 d . . . . .
H25 H 0.7583 0.0022 0.1114 0.093 Uiso 1 1 calc R U . . .
C26 C 0.7543(4) 0.1804(4) 0.1168(4) 0.0633(11) Uani 1 1 d . . . . .
H26 H 0.6811 0.1354 0.0401 0.076 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 0.0033 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'
O O 0.0106 0.0060 '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
O1 Sn1 C21 107.57(11) . .
O1 Sn1 C9 110.26(11) . .
C21 Sn1 C9 120.14(14) . .
O1 Sn1 C15 95.48(12) . .
C21 Sn1 C15 109.20(13) . .
C9 Sn1 C15 111.32(15) . .
C1 O1 Sn1 111.7(2) . .
C3 O3 H3 109.5 . .
O2 C1 O1 120.0(3) . .
O2 C1 C2 122.6(4) . .
O1 C1 C2 117.4(3) . .
C7 C2 C3 119.6(3) . .
C7 C2 C1 119.8(3) . .
C3 C2 C1 120.5(3) . .
O3 C3 C4 117.3(4) . .
O3 C3 C2 121.9(3) . .
C4 C3 C2 120.8(4) . .
C5 C4 C3 117.9(4) . .
C5 C4 C8 122.5(4) . .
C3 C4 C8 119.6(4) . .
C4 C5 C6 122.3(4) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C7 119.6(4) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C2 119.7(4) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C14 C9 C10 117.9(4) . .
C14 C9 Sn1 117.7(3) . .
C10 C9 Sn1 124.4(3) . .
C11 C10 C9 120.6(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 120.6(5) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 120.2(5) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 119.9(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C9 C14 C13 120.8(5) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C20 C15 C16 117.9(4) . .
C20 C15 Sn1 120.5(3) . .
C16 C15 Sn1 121.6(3) . .
C17 C16 C15 121.2(4) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 119.6(5) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C18 C19 C20 120.8(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C15 C20 C19 120.4(4) . .
C15 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C26 C21 C22 118.3(4) . .
C26 C21 Sn1 119.1(3) . .
C22 C21 Sn1 122.6(3) . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C22 120.7(4) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.8(4) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C24 C25 C26 119.6(4) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C21 C26 C25 121.3(4) . .
C21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.058(2) .
Sn1 C21 2.124(3) .
Sn1 C9 2.122(4) .
Sn1 C15 2.135(4) .
O1 C1 1.300(4) .
O2 C1 1.249(4) .
O3 C3 1.350(4) .
O3 H3 0.8200 .
C1 C2 1.479(5) .
C2 C7 1.386(5) .
C2 C3 1.391(5) .
C3 C4 1.395(5) .
C4 C5 1.367(5) .
C4 C8 1.510(5) .
C5 C6 1.378(6) .
C5 H5 0.9300 .
C6 C7 1.379(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C14 1.383(5) .
C9 C10 1.387(5) .
C10 C11 1.382(6) .
C10 H10 0.9300 .
C11 C12 1.354(6) .
C11 H11 0.9300 .
C12 C13 1.362(7) .
C12 H12 0.9300 .
C13 C14 1.390(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.369(5) .
C15 C16 1.388(5) .
C16 C17 1.373(5) .
C16 H16 0.9300 .
C17 C18 1.352(6) .
C17 H17 0.9300 .
C18 C19 1.367(6) .
C18 H18 0.9300 .
C19 C20 1.378(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.379(5) .
C21 C22 1.381(5) .
C22 C23 1.378(5) .
C22 H22 0.9300 .
C23 C24 1.364(6) .
C23 H23 0.9300 .
C24 C25 1.372(6) .
C24 H24 0.9300 .
C25 C26 1.377(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
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
Sn1 O1 C1 O2 -1.4(4) . . . .
Sn1 O1 C1 C2 177.3(2) . . . .
O2 C1 C2 C7 179.4(3) . . . .
O1 C1 C2 C7 0.8(5) . . . .
O2 C1 C2 C3 0.5(5) . . . .
O1 C1 C2 C3 -178.1(3) . . . .
C7 C2 C3 O3 -179.8(3) . . . .
C1 C2 C3 O3 -0.9(5) . . . .
C7 C2 C3 C4 0.7(5) . . . .
C1 C2 C3 C4 179.7(3) . . . .
O3 C3 C4 C5 178.6(3) . . . .
C2 C3 C4 C5 -1.9(5) . . . .
O3 C3 C4 C8 -2.0(5) . . . .
C2 C3 C4 C8 177.5(3) . . . .
C3 C4 C5 C6 1.6(6) . . . .
C8 C4 C5 C6 -177.7(4) . . . .
C4 C5 C6 C7 -0.2(6) . . . .
C5 C6 C7 C2 -1.0(6) . . . .
C3 C2 C7 C6 0.7(6) . . . .
C1 C2 C7 C6 -178.2(3) . . . .
C14 C9 C10 C11 1.3(6) . . . .
Sn1 C9 C10 C11 -177.2(3) . . . .
C9 C10 C11 C12 -1.4(7) . . . .
C10 C11 C12 C13 0.6(8) . . . .
C11 C12 C13 C14 0.3(8) . . . .
C10 C9 C14 C13 -0.5(6) . . . .
Sn1 C9 C14 C13 178.2(3) . . . .
C12 C13 C14 C9 -0.3(7) . . . .
C20 C15 C16 C17 1.3(6) . . . .
Sn1 C15 C16 C17 -177.6(3) . . . .
C15 C16 C17 C18 -0.6(6) . . . .
C16 C17 C18 C19 0.3(7) . . . .
C17 C18 C19 C20 -0.7(8) . . . .
C16 C15 C20 C19 -1.7(6) . . . .
Sn1 C15 C20 C19 177.2(4) . . . .
C18 C19 C20 C15 1.5(8) . . . .
C26 C21 C22 C23 0.0(6) . . . .
Sn1 C21 C22 C23 178.7(3) . . . .
C21 C22 C23 C24 -0.2(7) . . . .
C22 C23 C24 C25 0.3(7) . . . .
C23 C24 C25 C26 -0.3(7) . . . .
C22 C21 C26 C25 0.0(5) . . . .
Sn1 C21 C26 C25 -178.8(3) . . . .
C24 C25 C26 C21 0.1(6) . . . .
