Tetrakis[2-(2-pyridyl)pyridinium] tetra-μ~3~-iodo-hexa-μ~2~-iodo-dodecaiodohexabismuthate and bis[tris(2,2'-bipyridine)ruthenium(II)] di-μ~4~-iodo-octa-μ~2~-iodo-dodecaiodohexabismuthate
Goforth, Andrea M.; Tershansy, Meredith A.; Smith, Mark D.; Peterson Jr, LeRoy; Loye, Hans-Conrad zur; Acta Crystallographica Section C 62 (2006) m381–m385; doi:10.1107/S0108270106025972

data_2015583
_publ_section_title
;
 Tetrakis[2-(2-pyridyl)pyridinium]
 tetra-\m~3~-iodo-hexa-\m~2~-iodo-dodecaiodohexabismuthate and
 bis[tris(2,2'-bipyridine)ruthenium(II)]
 di-\m~4~-iodo-octa-\m~2~-iodo-dodecaiodohexabismuthate
;
_journal_coeditor_code           SQ3025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m381
_journal_page_last               m385
_journal_paper_doi               10.1107/S0108270106025972
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C10 H8 N2)3] [Bi6 I22]'
_chemical_formula_moiety         '2C30 H24 N6 Ru 2+ , Bi6 I22 2-'
_chemical_formula_sum            'C60 H48 Bi6 I22 N12 Ru2'
_chemical_formula_weight         5184.92
_chemical_name_systematic
;
Bis[tris(2,2'-bipyridine)ruthenium(II)]
di-\m~4~-iodo-octa-\m~2~-iodo-dodecaiodohexabismuthate
;
_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                91.3800(10)
_cell_angle_beta                 100.0770(10)
_cell_angle_gamma                92.0100(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7346(7)
_cell_length_b                   13.6135(7)
_cell_length_c                   14.5978(8)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      2.338
_cell_volume                     2489.0(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23253
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    17.722
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.369
_refine_ls_extinction_coef       0.000139(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         10135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0252P)^2^+2.3445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                8993
_reflns_number_total             10135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3025.cif
_cod_data_source_block           II
_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               2015583
_cod_database_fobs_code          2015583