Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')iodo(1,10-phenanthroline)bismuth(III)
Feng Li; Han-Dong Yin; Da-Qi Wang; Acta Crystallographica Section E 61 (2005) m2541–m2543; doi:10.1107/S1600536805035580

data_2207638
_publ_section_title
Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')iodo(1,10-phenanthroline)bismuth(III)
_journal_coeditor_code           SJ6144
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2541
_journal_page_last               m2543
_journal_paper_doi               10.1107/S1600536805035580
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Bi (C5 H10 N S2)2 I (C12 H8 N2)]'
_chemical_formula_moiety         'C22 H28 Bi I N4 S4'
_chemical_formula_sum            'C22 H28 Bi I N4 S4'
_chemical_formula_weight         812.60
_chemical_name_systematic
Bis(N,N-diethyldithiocarbamato-\k^2^S,S')iodo(1,10-phenanthroline)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                 100.993(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.174(6)
_cell_length_b                   10.506(5)
_cell_length_c                   20.259(8)
_cell_measurement_reflns_used    2669
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.457
_cell_measurement_theta_min      2.498
_cell_volume                     2753(2)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.1104
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13358
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.848
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         2.284
_refine_diff_density_min         -1.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0498P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2671
_reflns_number_total             4740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6144.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      'P 21/c'
_cod_database_code               2207638
_cod_database_fobs_code          2207638