Diruthenium Tetracarbonate Trianion, [RuII/III2(O2CO)4]3-, Based Molecule-Based Magnets: Three-Dimensional Network Structure and Two-Dimensional Magnetic Ordering
Bretni S. Kennon; Jae-Hyuk Her; Peter W. Stephens; Joel S. Miller; Inorganic Chemistry 48 (2009) 6117–6123; doi:10.1021/ic900470h

data_4302508
_publ_contact_author_address
; 
Department of Chemistry
University of Utah
315 S. 1400 E. RM 2124
Salt Lake City
Utah 84112-0850
USA
;
_publ_contact_author_email       jsmiller@chem.utah.edu
_publ_contact_author_fax         801-581-8433
_publ_contact_author_name        'Joel S. Miller'
_publ_contact_author_phone       801-585-5455
_publ_section_title
;
Diruthenium Tetracarbonate Trianion, [RuII/III2(O2CO)4]3-, Based
Molecule-Based Magnets: Three-Dimensional Network Structure and
Two-Dimensional Magnetic Ordering
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6117
_journal_page_last               6123
_journal_paper_doi               10.1021/ic900470h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C4 H8 Mn O16 Ru2 solvent'
_chemical_formula_structural     'Mn (H2 O)4 [Ru2 (C O3)4] solvent'
_chemical_formula_sum            'C4 H8 Mn O16 Ru2 en lv so t'
_chemical_name_systematic
;
Manganese diruthenium(II,III) tetracarbonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.77290(16)
_cell_length_b                   9.369720(86)
_cell_length_c                   10.094610(88)
_cell_measurement_temperature    293
_cell_volume                     1775.61(3)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      300
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.696677
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    29.1757
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       C4H8MnO16Ru2-profile
_pd_char_colour                  red-brown
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        52.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        10001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        52.0
_pd_proc_2theta_range_min        2.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 15 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic.
;
_pd_proc_ls_prof_R_factor        0.042
_pd_proc_ls_prof_wR_expected     0.029
_pd_proc_ls_prof_wR_factor       0.052
_pd_proc_wavelength              0.696677
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.813
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     87
_refine_ls_R_I_factor            0.015
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic900470h_si_002.cif
_cod_data_source_block           C4H8MnO16Ru2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' 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        1775.610(27)
_cod_original_formula_sum        'C4 H8 Mn O16 Ru2 solvent'
_cod_database_code               4302508