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_4309590
_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         'C34 H52 N8 Ni O8 Ru2, 2(C H4 O), 2(H2 O) '
_chemical_formula_sum            'C36 H64 N8 Ni O12 Ru2'
_chemical_formula_weight         1061.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Jan 27 10:15:10 2004'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                70.41(1)
_cell_angle_beta                 81.31(1)
_cell_angle_gamma                87.32(1)
_cell_formula_units_Z            1
_cell_length_a                   7.622(1)
_cell_length_b                   11.908(1)
_cell_length_c                   14.448(1)
_cell_measurement_reflns_used    7678
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.51
_cell_volume                     1221.2(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'DIRDIF92-PATTY (Beurskens et al, 1992)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'Bruker SMART 1K CCD Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_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
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Bruker SMART 1K CCD Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7678
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[(\s)^2^(Fo)+0.0005(Fo)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3210
_reflns_number_total             5310
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            ic0506456si20050427_031455_4.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 56 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 H64 N8 Ni O12 Ru2 '
_cod_database_code               4309590
_computing_structure_graphics    'ORTEP-II (Johnson, 1976)'