Iodo(1,10-phenanthroline)bis(pyrrolidine-1-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')bismuth(III)
Feng Li; Han-Dong Yin; Jun Zhai; Daqi Wang; Acta Crystallographica Section E 62 (2006) m2041–m2042; doi:10.1107/S1600536806029424

data_2210220
_publ_section_title
Iodo(1,10-phenanthroline)bis(pyrrolidine-1-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')bismuth(III)
_journal_coeditor_code           FI2004
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2041
_journal_page_last               m2042
_journal_paper_doi               10.1107/S1600536806029424
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Bi (C4 H8 N S2)2 I (C12 H8 N2)]'
_chemical_formula_moiety         'C22 H24 Bi I N4 S4'
_chemical_formula_sum            'C22 H24 Bi I N4 S4'
_chemical_formula_weight         808.57
_chemical_name_systematic
;
Iodo(1,10-phenanthroline)bis(pyrrolidine-1-dithiocarboxylato-
\k^2^S,S')bismuth(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.155(17)
_cell_angle_beta                 84.521(17)
_cell_angle_gamma                65.523(14)
_cell_formula_units_Z            2
_cell_length_a                   10.284(12)
_cell_length_b                   10.560(13)
_cell_length_c                   13.545(16)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.032
_cell_measurement_theta_min      2.471
_cell_volume                     1315(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6845
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.216
_exptl_absorpt_correction_T_max  0.3356
_exptl_absorpt_correction_T_min  0.2773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3642
_reflns_number_total             4560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2004.cif
_cod_data_source_block           I
_cod_database_code               2210220
_cod_database_fobs_code          2210220