The crystal structure of the cocrystal di-μ2-chlorido-octamethyl-di-μ3-oxido-bis(2,3,4,5-tetrafluorobenzoato-κ2 O,O′)tetratin(IV) ─ octamethyl-di-μ3-oxido-bis(μ2-2,3,4,5-tetrafluorobenzoato-κ2 O:O′)-bis(μ2-2,3,4,5-tetrafluorobenzoato-κ2 O:O;O′)tetratin(IV) C58H54Cl2F24O16Sn8
Sun, Junshan; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1231–1233; doi:10.1515/ncrs-2021-0288

data_8104573
_publ_section_title
;
 The crystal structure of the cocrystal
 di-\m2-chlorido-octamethyl-di-\m3-oxido-bis(2,3,4,5-tetrafluorobenzoato-\k2
 O,O&#x2032;)tetratin(IV) &#x2500;
 octamethyl-di-\m3-oxido-bis(\m2-2,3,4,5-tetrafluorobenzoato-\k2
 O:O&#x2032;)-bis(\m2-2,3,4,5-tetrafluorobenzoato-\k2
 O:O;O&#x2032;)tetratin(IV) C58H54Cl2F24O16Sn8
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1231
_journal_page_last               1233
_journal_paper_doi               10.1515/ncrs-2021-0288
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C58 H54 Cl2 F24 O16 Sn8'
_chemical_formula_weight         2483.43
_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
_cell_angle_alpha                77.599(7)
_cell_angle_beta                 89.846(7)
_cell_angle_gamma                79.841(7)
_cell_formula_units_Z            1
_cell_length_a                   7.609(4)
_cell_length_b                   13.938(6)
_cell_length_c                   19.190(9)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.685
_cell_measurement_theta_min      2.722
_cell_volume                     1955.2(16)
_computing_cell_refinement       'SAINT [6]'
_computing_data_collection       'SMART [6]'
_computing_data_reduction        'SAINT [6]'
_computing_molecular_graphics    'SHELXL-2015 [7]'
_computing_structure_refinement  'SHELXL-2015 [7]'
_computing_structure_solution    'SHELXL-2015 [7]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10293
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+6.6088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4166
_reflns_number_total             6786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0288_suppl.cif
_cod_data_source_block           051101c
_cod_original_cell_volume        1955.2(15)
_cod_database_code               8104573
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.774
_shelx_res_checksum              21951
_shelx_hkl_checksum              82246