Di-μ-iodo-1:2κ^4^<i>I</i>:<i>I</i>-diiodo-2κ^2^<i>I</i>-tris(1,10-phenanthroline)-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>,<i>N</i>'-bismuth(III)sodium(I)
Feng Li; Handong Yin; Daqi Wang; Acta Crystallographica Section E 62 (2006) m437–m439; doi:10.1107/S1600536806003229

data_2208332
_publ_section_title
Di-\m-iodo-1:2\k^4^<i>I</i>:<i>I</i>-diiodo-2\k^2^<i>I</i>-tris(1,10-phenanthroline)-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-bismuth(III)sodium(I)
_journal_coeditor_code           HB6317
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m437
_journal_page_last               m439
_journal_paper_doi               10.1107/S1600536806003229
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Bi Na I4 (C12 H8 N2)3]'
_chemical_formula_moiety         'C36 H24 Bi I4 N6 Na'
_chemical_formula_sum            'C36 H24 Bi I4 N6 Na'
_chemical_formula_weight         1280.18
_chemical_name_systematic
;
Di-\m-iodo-1:2\k^4^I:I-diiodo-2\k^2^I-tris(1,10'-phenanthroline)-
1\k^2^N,N';2\k^2^N,N'-bismuth(III)sodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.464(2)
_cell_length_b                   15.579(2)
_cell_length_c                   17.467(3)
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.49
_cell_volume                     3803.5(10)
_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 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19705
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.928
_exptl_absorpt_correction_T_max  0.093
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0325P)^2^+0.5298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4689
_reflns_number_total             6685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6317.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_cell_volume        3803.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208332
_cod_database_fobs_code          2208332