Diruthenium Tetraacetate Monocation, [RuII/III2(O2CMe)4]+, Building Blocks for 3-D Molecule-Based Magnets
Thomas E. Vos; Yi Liao; William W. Shum; Jae-Hyuk Her; Peter W. Stephens; William M. Reiff; Joel S. Miller; Journal of the American Chemical Society 126 (2004) 11630–11639; doi:10.1021/ja048135i

data_4112952
_publ_section_title
;
 Diruthenium Tetraacetate Monocation, [RuII/III2(O2CMe)4]+, Building
 Blocks for 3-D Molecule-Based Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11630
_journal_page_last               11639
_journal_paper_doi               10.1021/ja048135i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C30 Cr N6 O24 Ru6'
_chemical_formula_weight         1486.76
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_audit_author_name
;
;
_audit_creation_date             2003-02-12T13:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2003-02-12T13:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.37556(24)
_cell_length_b                   13.37556
_cell_length_c                   13.37556
_cell_volume                     2392.96(4)
_computing_data_collection       Super
_computing_molecular_graphics    Mercury
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.699471
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2003-02-12T13:07|RUCR||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' Brookhaven National Laboratory'
_pd_meas_2theta_range_inc        2.0
_pd_meas_2theta_range_max        0.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        0
_pd_meas_scan_method             step
_pd_phase_name                   'Ru-dimer phase 1 : <I m -3 m>'
_pd_proc_2theta_range_inc        2.0
_pd_proc_2theta_range_max        0.005
_pd_proc_2theta_range_min        2.005
_pd_proc_info_datetime           2003-02-12T13:07:54
_pd_proc_info_excluded_regions   ' none'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    0.00000     2:    0.00000     3:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0492
_pd_proc_ls_prof_wR_expected     0.0330
_pd_proc_ls_prof_wR_factor       0.0678
_pd_proc_number_of_points        0
_refine_ls_goodness_of_fit_all   2.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05805
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.787
_reflns_d_resolution_low         9.458
_reflns_limit_h_max              7
_reflns_limit_h_min              1
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_observed          36
_cod_data_source_file            ja048135isi20040331_070535.cif
_cod_data_source_block           RUCR_publ
_cod_original_cell_volume        2392.96216
_cod_database_code               4112952
_cod_database_fobs_code          4112952