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_2008726
_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 Al (C2 O4)3]'
_chemical_formula_moiety         'Al C6 O12 Na, C30 H24 N6 Ru'
_chemical_formula_sum            'C36 H24 Al N6 Na O12 Ru'
_chemical_formula_weight         883.65
_chemical_name_systematic
;
 Ruthenium(II)-tris(bipyridine)-sodium(I)-tris(\m-oxalato)aluminate(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                   15.407(4)
_cell_length_b                   15.407(4)
_cell_length_c                   15.407(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      8.0
_cell_volume                     3657.2(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.083
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10055
_diffrn_reflns_theta_full        33.94
_diffrn_reflns_theta_max         33.94
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    'flotation in diiodomethane/toluene'
_exptl_crystal_description       Tetrahedral
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.787
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.041
_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^)+(0.0334P)^2^+2.9632P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2089
_reflns_number_total             3207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1212.cif
_cod_data_source_block           3
_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               2008726