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_2022353
_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
'[Sn4 (C4 H9)8 (C15 H13 N2 O3)4 O2], 2C2 H6 O'
_chemical_formula_moiety         'C92 H124 N8 O14 Sn4, 2(C2 H6 O)'
_chemical_formula_sum            'C96 H136 N8 O16 Sn4'
_chemical_formula_weight         2132.88
_chemical_name_systematic
'Octabutyltetrakis{\m-(<i>E</i>)-4-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]benzoato}di-\m~3~-oxido-tetratin(IV) ethanol disolvate'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.2962(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.83950(10)
_cell_length_b                   24.2855(3)
_cell_length_c                   17.3557(2)
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_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     4982.00(9)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), Mercury (Macrae <i>et al.</i>,
2020) and PLATON
(Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94026
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.048
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.829
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_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.932
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11371
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0331
_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/[\s^2^(Fo^2^)+(0.0278P)^2^+6.8029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                9553
_reflns_number_total             11376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3150sup1.cif
_cod_data_source_block           IV
_cod_depositor_comments
'Adding full bibliography for 2022350--2022354.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_cod_database_fobs_code          2022353
_shelx_hkl_checksum              44751
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