Tris(ethylxanthato-κ^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline)bismuth(III)
Feng Li; Han-Dong Yin; Jun Zhai; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m1544–m1544; doi:10.1107/S1600536807020338

data_2213576
_publ_section_title
;
 Tris(ethylxanthato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline)bismuth(III)
;
_journal_coeditor_code           SJ2303
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1544
_journal_page_last               m1544
_journal_paper_doi               10.1107/S1600536807020338
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Bi (C3 H5 O S2)3 (C12 H8 N2)]'
_chemical_formula_moiety         'C21 H23 Bi N2 O3 S6'
_chemical_formula_sum            'C21 H23 Bi N2 O3 S6'
_chemical_formula_weight         752.75
_chemical_name_common
;
Tris(ethylxanthato-\k^2^S,S')(1,10-phenanthroline)bismuth(III)
;
_chemical_name_systematic
;
tris(ethoxymethanedithioato-\k^2^S,S')(1,10-phenanthroline)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                96.306(2)
_cell_angle_beta                 91.127(2)
_cell_angle_gamma                91.737(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7569(16)
_cell_length_b                   11.1985(17)
_cell_length_c                   11.2494(17)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.622
_cell_measurement_theta_min      2.436
_cell_volume                     1345.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7132
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.041
_exptl_absorpt_correction_T_max  0.3638
_exptl_absorpt_correction_T_min  0.3480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.992
_refine_diff_density_min         -3.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1041P)^2^+18.5625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                3872
_reflns_number_total             4698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2303.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2213576
_cod_database_fobs_code          2213576