Bis(μ-3,5-difluorobenzoato)bis[(3,5-difluorobenzoato)dimethyltin(IV)]
Liu, Hong; Yin, Han-Dong; Li, Jing; Wang, Da-Qi; Acta Crystallographica Section E 67 (2011) m148–; doi:10.1107/S1600536810054061

data_2229271
_publ_section_title
;
 Bis(\m-3,5-difluorobenzoato)bis[(3,5-difluorobenzoato)dimethyltin(IV)]
;
_journal_coeditor_code           XU5108
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m148
_journal_paper_doi               10.1107/S1600536810054061
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn2 (C7 H3 F2 O2)4 (C H3)4]'
_chemical_formula_moiety         'C32 H24 F8 O8 Sn2'
_chemical_formula_sum            'C32 H24 F8 O8 Sn2'
_chemical_formula_weight         925.90
_chemical_name_systematic
;
Bis(\m-3,5-difluorobenzoato)bis[(3,5-difluorobenzoato)dimethyltin(IV)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.6800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4635(15)
_cell_length_b                   7.5836(8)
_cell_length_c                   15.1123(14)
_cell_measurement_reflns_used    2614
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.6415
_cell_measurement_theta_min      2.6965
_cell_volume                     1700.4(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8140
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7664
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.6314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2020
_reflns_number_total             2987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5108.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2229271
_cod_database_fobs_code          2229271