Interpenetrating diruthenium tetraformate monocation, [RuII/III2(O2CH)4]+, based 3-D molecule-based magnets
Kennon, Bretni S.; Stone, Kevin H.; Stephens, Peter W.; Miller, Joel S.; CrystEngComm 11 (2009) 2185–; doi:10.1039/b906437k

data_7201246
_publ_section_title
;
 Interpenetrating diruthenium tetraformate monocation,
 [RuII/III2(O2CH)4]+, based 3-D molecule-based magnets
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2185
_journal_paper_doi               10.1039/b906437k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '(C4 O8 Ru2 1+)3, C6 Fe N6 1-'
_chemical_formula_structural     '(Ru2(O2CH)4)3 (Fe(CN)6)'
_chemical_formula_sum            'C18 Fe N6 O24 Ru6'
_chemical_formula_weight         1346.48
_chemical_name_systematic        ?
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.70707(75)
_cell_length_b                   12.70707(75)
_cell_length_c                   12.70707(75)
_cell_volume                     2051.8(2)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       EPICS
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    'TOPAS Academic'
_diffrn_ambient_temperature      298
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69864
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       BK3031
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        31
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        5600
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        31
_pd_proc_2theta_range_min        3
_pd_proc_ls_background_function
;
Chebyshev polynomial with 8 coeffecients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_Model(6.89(7)) function with Rp=9999,Rs=300 in TOPAS-Academic
;
_pd_proc_ls_prof_wR_expected     3.248
_pd_proc_ls_prof_wR_factor       7.193
_pd_proc_wavelength              0.69864
_pd_spec_mounting
;
Sample was loaded into a nominal 1.0mm diameter thin-walled glass capillary.
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              4
_pd_spec_size_equat              1.0
_refine_ls_goodness_of_fit_all   2.215
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     18
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b906437k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' 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 
;
_cod_original_cell_volume        2051.80(36)
_cod_original_sg_symbol_Hall     -I423
_cod_database_code               7201246