Dibromodiphenylstannane: isolated centrosymmetric dimers as a new structure motif for the intermolecular association of diorganotin(IV) dihalides
Ye, Fei; Reuter, Hans; Acta Crystallographica Section C 68 (2012) m104–m108; doi:10.1107/S0108270112012504

data_2018455
_publ_section_title
;
 Dibromodiphenylstannane: isolated centrosymmetric dimers as a new
 structure motif for the intermolecular association of diorganotin(IV)
 dihalides
;
_journal_coeditor_code           FG3245
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m104
_journal_page_last               m108
_journal_paper_doi               10.1107/S0108270112012504
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sn Br2 (C6 H5)2]'
_chemical_formula_moiety         'C12 H10 Br2 Sn'
_chemical_formula_sum            'C12 H10 Br2 Sn'
_chemical_formula_weight         432.71
_chemical_name_systematic
;
Dibromodiphenylstannane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.713(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9553(5)
_cell_length_b                   8.7468(5)
_cell_length_c                   17.0671(8)
_cell_measurement_reflns_used    8762
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.42
_cell_volume                     1317.71(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2006) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46736
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.970
_exptl_absorpt_correction_T_max  0.4193
_exptl_absorpt_correction_T_min  0.2615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    none
_exptl_crystal_description       bloc
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.9678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                2856
_reflns_number_total             3182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018455
_cod_database_fobs_code          2018455