Tris(<i>O</i>-isobutyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline)bismuth(III)
Feng Li; Xian-Xiu Pan; Han-Dong Yin; Jun Zhai; Daqi Wang; Acta Crystallographica Section E 62 (2006) m3475–m3476; doi:10.1107/S1600536806048732

data_2211632
_publ_section_title
;
 Tris(<i>O</i>-isobutyl
 dithiocarbonato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline)bismuth(III)
;
_journal_coeditor_code           SJ2170
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3475
_journal_page_last               m3476
_journal_paper_doi               10.1107/S1600536806048732
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Bi (C5 H9 O S2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C27 H35 Bi N2 O3 S6'
_chemical_formula_sum            'C27 H35 Bi N2 O3 S6'
_chemical_formula_weight         836.91
_chemical_name_systematic
;
Tris(O-isobutyl dithiocarbonato-\k^2^S,S')(1,10-phenanthroline)bismuth(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.367(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.366(3)
_cell_length_b                   13.130(3)
_cell_length_c                   30.986(7)
_cell_measurement_reflns_used    4023
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.423
_cell_measurement_theta_min      2.166
_cell_volume                     6874(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens 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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17747
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_T_max  0.3389
_exptl_absorpt_correction_T_min  0.3277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     749
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0463P)^2^+31.3228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                4260
_reflns_number_total             6050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2170.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211632
_cod_database_fobs_code          2211632