<i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-diethyldithiocarbamato-κ^2^<i>S</i>:<i>S</i>')phenylbismuth(III)]-μ-chlorido]
Cui, Liansheng; Yin, Handong; Yang, Minglei; Quan, Li; Wang, Daqi; Acta Crystallographica Section E 64 (2008) m1452–; doi:10.1107/S1600536808032820

data_2220000
_publ_section_title
<i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-diethyldithiocarbamato-\k^2^<i>S</i>:<i>S</i>')phenylbismuth(III)]-\m-chlorido]
_journal_coeditor_code           SU2063
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1452
_journal_paper_doi               10.1107/S1600536808032820
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Bi (C6 H5) (C5 H10 N S2) Cl]'
_chemical_formula_moiety         'C11 H15 Bi Cl N S2'
_chemical_formula_sum            'C11 H15 Bi Cl N S2'
_chemical_formula_weight         469.79
_chemical_name_systematic
;
catena-Poly[[(<i>N</i>,<i>N</i>-diethyldithiocarbamato-
\k^2^<i>S</i>:<i>S</i>')phenylbismuth(III)]-\m-chlorido]
;
_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                 106.811(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2029(9)
_cell_length_b                   18.1432(17)
_cell_length_c                   9.0779(8)
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.318
_cell_volume                     1451.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.598
_exptl_absorpt_correction_T_max  0.1773
_exptl_absorpt_correction_T_min  0.1597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.036
_refine_diff_density_min         -2.836
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                1877
_reflns_number_total             2444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2063.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220000
_cod_database_fobs_code          2220000