Iodidobis(morpholine-4-carbodithioato-κ^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bismuth(III)
Li, Feng; Yin, Handong; Wu, Guoxing; Acta Crystallographica Section E 70 (2014) m20–; doi:10.1107/S1600536813033515

data_2239105
_publ_section_title
;
 Iodidobis(morpholine-4-carbodithioato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bismuth(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m20
_journal_paper_doi               10.1107/S1600536813033515
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Bi (C4 H8 N O S2)2 I (C12 H8 N2)]'
_chemical_formula_moiety         'C24 H28 Bi I N4 S4'
_chemical_formula_sum            'C24 H28 Bi I N4 S4'
_chemical_formula_weight         836.62
_chemical_name_systematic
Iodidobis(morpholine-4-carbodithioato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bismuth(III)
_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                 100.035(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.782(4)
_cell_length_b                   10.883(3)
_cell_length_c                   18.030(4)
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.754
_cell_measurement_theta_min      2.195
_cell_volume                     2856.2(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.567
_exptl_absorpt_correction_T_max  0.4396
_exptl_absorpt_correction_T_min  0.1106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.137
_refine_diff_density_min         -1.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.7329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                3883
_reflns_number_total             5013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5375sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2856.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239105
_cod_database_fobs_code          2239105