Three anionic polymeric networks: sodium(I)–ruthenium(III), sodium(I)–rhodium(III) and sodium(I)–aluminium(III) μ-oxalato complexes with tris(2,2'-bipyridine)ruthenium(II) cations
Pellaux, Rene; Decurtins, Silvio; Schmalle, Helmut W.; Acta Crystallographica Section C 55 (1999) 1075–1079; doi:10.1107/S0108270199003339

data_2008724
_publ_section_title
;
 Three anionic polymeric networks: sodium(I)--ruthenium(III),
 sodium(I)--rhodium(III) and sodium(I)--aluminium(III) \m-oxalato
 complexes with tris(2,2'-bipyridine)ruthenium(II) cations
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1075
_journal_page_last               1079
_journal_paper_doi               10.1107/S0108270199003339
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ru (C10 H8 N2)3] [Na Ru (C2 O4)3]'
_chemical_formula_moiety         'C6 O12 Na Ru, C30 H24 N6 Ru'
_chemical_formula_sum            'C36 H24 N6 Na O12 Ru2'
_chemical_formula_weight         957.74
_chemical_name_systematic
;
Ruthenium(II)-tris(bipyridine)-sodium(I)-tris(\m-oxalato)ruthenate(III)
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5560(12)
_cell_length_b                   15.5560(12)
_cell_length_c                   15.5560(12)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.4
_cell_volume                     3764.4(5)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997b)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997a)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1997c)'
_computing_molecular_graphics    'PLUTON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 27
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f-rotation
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27319
_diffrn_reflns_theta_full        30.79
_diffrn_reflns_theta_max         30.79
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      1.67
_exptl_crystal_density_method    'flotation in diiodomethane/toluene'
_exptl_crystal_description       Tetrahedral
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.507
_refine_diff_density_min         -1.030
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                3210
_reflns_number_total             3922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1212.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 'Cubic' changed to 'cubic' 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               2008724