A new polymorph of dichloridotriphenylantimony
MacDonald, Daniel J.; Jennings, Michael C.; Preuss, Kathryn E.; Acta Crystallographica Section C 66 (2010) m137–m140; doi:10.1107/S010827011001437X

data_2017646
_publ_section_title
;
 A new polymorph of dichloridotriphenylantimony
;
_journal_coeditor_code           FG3167
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m137
_journal_page_last               m140
_journal_paper_doi               10.1107/S010827011001437X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sb (C6 H5)3 Cl2]'
_chemical_formula_moiety         'C18 H15 Cl2 Sb'
_chemical_formula_sum            'C18 H15 Cl2 Sb'
_chemical_formula_weight         423.95
_chemical_name_systematic
;
dichloridotriphenylantimony
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 117.0080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8005(5)
_cell_length_b                   10.0348(3)
_cell_length_c                   13.4973(4)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.62
_cell_volume                     1665.33(9)
_computing_cell_refinement
;
APEX2 (Bruker Nonius, 2008) and SAINT (Bruker Nonius, 2008)
;
_computing_data_collection       'APEX2 (Bruker Nonius, 2008)'
_computing_data_reduction        'SAINT (Bruker Nonius, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
XP in SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27243
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.271
_refine_ls_abs_structure_details 'Flack (1983), with 3739 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0156
_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^)+(0.0158P)^2^+0.2589P] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                7687
_reflns_number_total             7897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3167.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2017646
_cod_database_fobs_code          2017646