1,10-Phenanthrolinium tetraiodo(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bismuthate(III) 1,10-phenanthroline
Feng Li; Han-Dong Yin; Jun Zhai; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) m1170–m1172; doi:10.1107/S1600536806014991

data_2209011
_publ_section_title
;
 1,10-Phenanthrolinium
 tetraiodo(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bismuthate(III)
 1,10-phenanthroline
;
_journal_coeditor_code           SJ2049
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1170
_journal_page_last               m1172
_journal_paper_doi               10.1107/S1600536806014991
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C12 H9 N2) [Bi I4 (C12 H8 N2)], C12 H8 N2'
_chemical_formula_moiety         'C12 H9 N2 +, C12 H8 Bi I4 N2 -, C12 H8 N2'
_chemical_formula_sum            'C36 H25 Bi I4 N6'
_chemical_formula_weight         1258.20
_chemical_name_systematic
;
1,10-Phenanthrolinium tetraiodo(1,10-phenanthroline-\k^2^N,N')bismuthate(III)
1,10-phenanthroline
;
_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                 110.629(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.732(3)
_cell_length_b                   17.414(4)
_cell_length_c                   15.424(3)
_cell_measurement_reflns_used    4041
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.186
_cell_measurement_theta_min      2.339
_cell_volume                     3703.2(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19288
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.130
_exptl_absorpt_correction_T_max  0.2263
_exptl_absorpt_correction_T_min  0.1941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.838
_refine_diff_density_min         -2.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0264P)^2^+15.5137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                4042
_reflns_number_total             6517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        3703.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209011
_cod_database_fobs_code          2209011