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_4309588
_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         'C40 H44 Mn N8 O8 Ru2, 6(C H4 O), 2 (H2 O) '
_chemical_formula_sum            'C46 H72 Mn N8 O16 Ru2'
_chemical_formula_weight         1250.20
_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'
_cell_angle_alpha                90
_cell_angle_beta                 103.853(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4134(7)
_cell_length_b                   18.1077(9)
_cell_length_c                   12.8645(6)
_cell_measurement_reflns_used    37906
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     3033.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP-3 (Ferrugia, 1999)'
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9643
_diffrn_measured_fraction_theta_max 0.9643
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37906
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1290.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       63.9(88)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4613
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^) + 0.0350]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                4593
_reflns_number_total             6951
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0506456si20050427_031455_2.cif
_cod_data_source_block           '_Compound2'
_cod_original_formula_sum        'C46 H72 Mn N8 O16 Ru2 '
_cod_database_code               4309588