Structural diversity among some dialkyltin(IV) benzoate and related derivatives
Linden, Anthony; Basu Baul, Tushar S.; Acta Crystallographica Section C 77 (2021) 209–220; doi:10.1107/S2053229621003545

data_2022351
_publ_section_title
;
 Structural diversity among some dialkyltin(IV) benzoate and related
 derivatives
;
_journal_coeditor_code           OV3150
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              209
_journal_page_last               220
_journal_paper_doi               10.1107/S2053229621003545
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sn (C7 H7)2 (C13 H8 Br N2 O3)2]'
_chemical_formula_moiety         'C40 H30 Br2 N4 O6 Sn'
_chemical_formula_sum            'C40 H30 Br2 N4 O6 Sn'
_chemical_formula_weight         941.19
_chemical_name_systematic
;
Dibenzylbis{(<i>E</i>)-5-[(4-bromophenyl)diazenyl]-2-hydroxybenzoato}tin(IV)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 107.0174(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.68160(10)
_cell_length_b                   12.57670(10)
_cell_length_c                   22.5401(2)
_cell_measurement_reflns_used    89697
_cell_measurement_temperature    160(2)
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_cell_volume                     3708.65(5)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)
;
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;
ORTEPII (Johnson, 1976)
;
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SHELXL2018 (Sheldrick, 2015), Mercury (Macrae <i>et al.</i>,
2020) and PLATON
(Spek, 2020)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            107473
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         2.044
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_T_max  0.843
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_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            orange
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_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.873
_refine_ls_extinction_coef       0.00044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0316
_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/[\s^2^(Fo^2^)+(0.0342P)^2^+2.2611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                8598
_reflns_number_total             10845
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2022350--2022354.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_hkl_checksum              60149
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