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_4309587
_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         'C16 H36 N1, C18 H14 N4 O2 Ru'
_chemical_formula_sum            'C34 H50 N5 O2 Ru'
_chemical_formula_weight         661.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sun May 24 02:09:10 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.051(4)
_cell_length_b                   13.227(6)
_cell_length_c                   21.673(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      13.5
_cell_volume                     3443(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      301.2
_diffrn_measured_fraction_theta_full 1.01
_diffrn_measured_fraction_theta_max 1.01
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_orient_matrix_UB_11      -0.04460
_diffrn_orient_matrix_UB_12      -0.02307
_diffrn_orient_matrix_UB_13      -0.03840
_diffrn_orient_matrix_UB_21      -0.07018
_diffrn_orient_matrix_UB_22      0.01027
_diffrn_orient_matrix_UB_23      0.02077
_diffrn_orient_matrix_UB_31      -0.00432
_diffrn_orient_matrix_UB_32      0.07126
_diffrn_orient_matrix_UB_33      -0.01543
_diffrn_radiation_detector       'Scintillation counter'
_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  0.061
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4984
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -1.25
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             1396.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.566
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2374
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0960
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1001
_reflns_number_observed          2374
_reflns_number_total             4721
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            ic0506456si20050427_031455_1.cif
_cod_data_source_block           Compound1
_cod_original_cell_volume        3442(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C34 H50 N5 O2 Ru '
_cod_database_code               4309587