The Pseudo-Racemic Complex Bis[tris(2,2'-bipyridine)ruthenium(II)] Hexacyanocobaltate(III) Chloride Octahydrate, [Ru(bpy)~3~]~2~[Co(CN)~6~]Cl.8H~2~O
Tamura, H.; Ikeda, N.; Iguro, T.; Ohno, T.; Matsubayashi, G.-E.; Acta Crystallographica Section C 52 (1996) 1394–1399; doi:10.1107/S0108270196000042

data_2005064
_publ_contact_author
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   Hatsue Tamura
   Department of Applied Chemistry
   Faculty of Engineering
   Osaka University
   1-16 Machikaneyama, Toyonaka, Osaka 560
   Japan
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_publ_section_title
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 The Pseudo-Racemic Complex Bis[tris(2,2'-bipyridine)ruthenium(II)]
 Hexacyanocobaltate(III) Chloride Octahydrate,
 [Ru(bpy)~3~]~2~[Co(CN)~6~]Cl.8H~2~O
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1394
_journal_page_last               1399
_journal_paper_doi               10.1107/S0108270196000042
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ru (C10 H8 N2)3]2 [Co(C N)6] Cl , 8H2 O'
_chemical_formula_moiety
'(C30 H24 N6 R2 2+)2,  (C6 Co N6 3-),  Cl 1-, 8(H2 O)'
_chemical_formula_sum            'C66 H64 Cl Co N18 O8 Ru2'
_chemical_formula_weight         1533.87
_chemical_name_systematic
;
bis[tris(2,2'-bipyridine)ruthenium(II)] hexacyanocobaltate(III) chloride
octahydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.201(5)
_cell_length_b                   13.667(3)
_cell_length_c                   22.087(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      19.61
_cell_volume                     6701(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1992)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10396
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        -2.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.80
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details
' \y scans (North, Phillips & Mathews, 1968) '
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      1.52
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     866
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.14
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0009F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          8740
_reflns_number_total             10151
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            ta1068.cif
_cod_data_source_block           RUCO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~)+0.0009F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~)+0.0009F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2005064