Crystal structure of bis(μ3-oxido)-bis(μ2–2,3,4,5-tetrafluorobenzoato-κ2O:O′)-bis(2,3,4,5-tetrafluorobenzoato-κO)-oktakis(3-chlorobenzyl-κC)tetratin(IV), C84H52Cl8F16O10Sn4
Sun, Junshan; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 291–292; doi:10.1515/ncrs-2019-0613

data_8105086
_publ_section_title
;
 Crystal structure of
 bis(\m3-oxido)-bis(\m2--2,3,4,5-tetrafluorobenzoato-\k2O:O&#x2032;)-bis(2,3,4,5-tetrafluorobenzoato-\kO)-oktakis(3-chlorobenzyl-\kC)tetratin(IV),
 C84H52Cl8F16O10Sn4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              291
_journal_page_last               292
_journal_paper_doi               10.1515/ncrs-2019-0613
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C84 H52 Cl8 F16 O10 Sn4'
_chemical_formula_weight         2283.61
_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-2015/1
_cell_angle_alpha                67.6560(10)
_cell_angle_beta                 72.1150(10)
_cell_angle_gamma                69.7300(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2999(9)
_cell_length_b                   14.1471(11)
_cell_length_c                   15.2378(12)
_cell_measurement_reflns_used    7305
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.851
_cell_measurement_theta_min      2.191
_cell_volume                     2069.9(3)
_computing_cell_refinement       'SHELXL-2015 [6]'
_computing_data_collection       'SHELXL-2015 [6]'
_computing_data_reduction        'SHELXL-2015 [6]'
_computing_molecular_graphics    'SHELXL-2015 [7]'
_computing_structure_refinement  'SHELXL-2015 [7]'
_computing_structure_solution    'SHELXL-2015 [7]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14986
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.475
_exptl_absorpt_coefficient_mu    1.547
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_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/[\s^2^(Fo^2^)+(0.0365P)^2^+1.2101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6227
_reflns_number_total             7212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0613_suppl.cif
_cod_data_source_block           A
_cod_database_code               8105086
_shelx_shelxl_version_number     2015/1
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.848