#------------------------------------------------------------------------------
#$Date: 2022-09-21 18:44:46 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/12/7201246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201246
loop_
_publ_author_name
'Kennon, Bretni S.'
'Stone, Kevin H.'
'Stephens, Peter W.'
'Miller, Joel S.'
_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
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-y+1/2, z+1/2, x+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'z+1/2, -x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, x+1/2, y+1/2'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'y+1/2, z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ru1a Ru 12 7.758007e-018 0.4104081 9.700077e-034 1 4.694(69)
Fe1 Fe 2 0 0 0 1 4.694(69)
O1a O 48 0.1127003 0.4127505 -0.1127003 1 4.694(69)
C1a C 24 0.1504033 0.5 -0.1504033 1 4.694(69)
N1 N 12 0.23071(82) 0 0 1 4.694(69)
C3 C 12 0.15016(91) 0 0 1 4.694(69)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_length_neutron
? ? ? ? ? ?
