Bromotriphenyltin‒Triphenylphosphine Oxide (1/1)
Ng, S. W.; Acta Crystallographica Section C 51 (1995) 2563–2565; doi:10.1107/S0108270195007359

data_2004264
_publ_section_title
;
 Bromotriphenyltin--Triphenylphosphine Oxide (1/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2563
_journal_page_last               2565
_journal_paper_doi               10.1107/S0108270195007359
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C36 H30 Br O P Sn'
_chemical_formula_structural     '(C6H5)3SnBr (C6H5)3PO'
_chemical_formula_sum            'C36 H30 Br O P Sn'
_chemical_formula_weight         708.17
_chemical_name_systematic
;
 bromotriphenyltin.triphenylphosphine oxide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 105.869(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.200(3)
_cell_length_b                   15.0884(13)
_cell_length_c                   16.570(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     3174.4(12)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7507
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8425
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.734
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.035(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0691P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1139
_refine_ls_wR_factor_obs         0.1034
_reflns_number_observed          5956
_reflns_number_total             7247
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1056.cif
_cod_data_source_block           ipt155
_cod_original_cell_volume        3174.4(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2004264