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_4309589
_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         'C36 H32 Mn N8 O6 Ru2, O H2'
_chemical_formula_sum            'C36 H34 Mn N8 O7 Ru2'
_chemical_formula_weight         947.79
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_audit_creation_date             'Tue May 17 14:59:58 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7990(9)
_cell_length_b                   14.7990(9)
_cell_length_c                   17.114(1)
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_cell_measurement_temperature    298(2)
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_cell_volume                     3748.1(4)
_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      298(2)
_diffrn_measurement_device       'Bruker AXS Smart 1000 CCD detector'
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_diffrn_orient_matrix_UB_11      0.00000
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_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'CCD Detector'
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23495
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_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0.00
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_refine_ls_number_reflns         1160
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_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
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_reflns_number_observed          1160
_reflns_number_total             2516
_reflns_threshold_expression     1.50
_cod_data_source_file            ic0506456si20050427_031455_3.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

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        3748.1(3)
_cod_original_sg_symbol_H-M      'P 4/n c c '
_cod_original_formula_sum        'C36 H34 Mn N8 O7 Ru2 '
_cod_database_code               4309589