Iodotriphenyltin(IV): a monoclinic polymorph
Mao, Wu-Tao; Tian, Lai-Jin; Gu, Ke-Qiang; Sun, Yu-Xi; Acta Crystallographica Section E 62 (2006) m3054–m3055; doi:10.1107/S1600536806043285

data_2211032
_publ_section_title
;
 Iodotriphenyltin(IV): a monoclinic polymorph
;
_journal_coeditor_code           HB2177
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3054
_journal_page_last               m3055
_journal_paper_doi               10.1107/S1600536806043285
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C6 H5)3 I]'
_chemical_formula_moiety         'C18 H15 I Sn1'
_chemical_formula_sum            'C18 H15 I Sn'
_chemical_formula_weight         476.91
_chemical_name_systematic
;
Iodotriphenyltin(IV)
;
_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                 107.798(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.343(2)
_cell_length_b                   9.9221(12)
_cell_length_c                   18.996(2)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.18
_cell_volume                     3471.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26412
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+6.9063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                5225
_reflns_number_total             6820
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2177.cif
_cod_data_source_block           I
_cod_original_cell_volume        3471.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H15 I Sn1'
_cod_database_code               2211032
_cod_database_fobs_code          2211032