Tris(<i>N</i>,<i>N</i>-dibenzylcarbamato-κ^2^<i>S</i>,<i>S</i>')bismuth(III)
Feng Li; Han-Dong Yin; Jun Zhai; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) m2552–m2554; doi:10.1107/S1600536806036488

data_2210685
_publ_section_title
Tris(<i>N</i>,<i>N</i>-dibenzylcarbamato-\k^2^<i>S</i>,<i>S</i>')bismuth(III)
_journal_coeditor_code           KJ2019
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2552
_journal_page_last               m2554
_journal_paper_doi               10.1107/S1600536806036488
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Bi (C15 H14 N1 S2)3]'
_chemical_formula_moiety         'C45 H42 Bi N3 S6'
_chemical_formula_sum            'C45 H42 Bi N3 S6'
_chemical_formula_weight         1026.16
_chemical_name_systematic
;
Tris(N,N-dibenzylcarbamato-\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           SHELXL97
_cell_angle_alpha                93.785(13)
_cell_angle_beta                 99.392(13)
_cell_angle_gamma                106.116(13)
_cell_formula_units_Z            2
_cell_length_a                   10.004(9)
_cell_length_b                   13.319(12)
_cell_length_c                   17.439(16)
_cell_measurement_reflns_used    2088
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.620
_cell_measurement_theta_min      2.281
_cell_volume                     2187(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11052
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.352
_exptl_absorpt_correction_T_max  0.3551
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.436
_refine_diff_density_min         -2.831
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     864
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0799
_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^)+(0.092P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                3897
_reflns_number_total             7536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2019.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               2210685
_cod_database_fobs_code          2210685