Heterometallic MIIRuIII2 Compounds Constructed from trans-[Ru(Salen)(CN)2]- and trans-[Ru(Acac)2(CN)2]-. Synthesis, Structures, Magnetic Properties, and Density Functional Theoretical Study
Wai-Fun Yeung; Pui-Ha Lau; Tai-Chu Lau; Hai-Yan Wei; Hao-Ling Sun; Song Gao; Zhi-Da Chen; Wing-Tak Wong; Inorganic Chemistry 44 (2005) 6579–6590; doi:10.1021/ic0506456

data_4309591
_publ_contact_author
;
    Tai-Chu Lau 
  City University of Hong Kong, Tat Chee Avenue, Kowloon Tong, Hong Kong, China
;
_publ_section_title
;
Heterometallic MIIRuIII2 Compounds Constructed
from trans-[Ru(Salen)(CN)2]- and trans-[Ru(Acac)2(CN)2]-. Synthesis,
Structures, Magnetic Properties, and Density Functional Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6579
_journal_page_last               6590
_journal_paper_doi               10.1021/ic0506456
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C24 H28 Co N4 O8 Ru2 '
_chemical_formula_sum            'C24 H28 Co N4 O8 Ru2'
_chemical_formula_weight         761.58
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_creation_date             'Wed May 18 21:26:13 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.425(2)
_cell_length_b                   13.425(2)
_cell_length_c                   8.224(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      5.0
_cell_volume                     1482.2(5)
_computing_cell_refinement       'Bruker AXS Smart 1000 CCD System'
_computing_data_collection       'Bruker AXS Smart 1000 CCD System'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       ' Bruker SMART 1K CCD Detector'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
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_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
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_diffrn_orient_matrix_UB_32      0.00000
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_diffrn_radiation_detector       'Bruker SMART 1K CCD Detector'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoKalpha
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9010
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.609
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_refine_ls_R_factor_obs          0.0312
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0444
_reflns_number_observed          1430
_reflns_number_total             1816
_reflns_observed_criterion       1.50
_cod_data_source_file            ic0506456si20050427_031455_5.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 24 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1482.2(4)
_cod_original_sg_symbol_H-M      'P 42/n '
_cod_original_formula_sum        'C24 H28 Co N4 O8 Ru2 '
_cod_database_code               4309591