Rhombohedral Chlorotriphenyltin
Ng, S. W.; Acta Crystallographica Section C 51 (1995) 2292–2293; doi:10.1107/S0108270195006998

data_2004162
_publ_section_title
;
 Rhombohedral Chlorotriphenyltin
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2292
_journal_page_last               2293
_journal_paper_doi               10.1107/S0108270195006998
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H15 Cl Sn'
_chemical_formula_weight         385.44
_chemical_name_common            chlorotriphenyltin
_chemical_name_systematic
;
 chlorotriphenyltin
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   24.4935(4)
_cell_length_b                   24.4935(4)
_cell_length_c                   19.1219(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     9934.9(4)
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4189
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   '\y scans (Xtal3.0; Hall & Stewart, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       cube
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment
'H-atoms were located and refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0447P)^2^ + 6.3034P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_obs         0.0766
_reflns_number_observed          2853
_reflns_number_total             3887
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1190.cif
_cod_data_source_block           ipt145
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C18 H15 Cl1 Sn'
_cod_database_code               2004162