Heterometallic Complexes Based on the Mixed Bridging Ligands of Tricyanometalate and Terephthalate: Syntheses, Structures, and Magnetic Properties
Xiao-Ming Li; Cai-Feng Wang; Yong Ji; Ling-Chen Kang; Xin-Hui Zhou; Jing-Lin Zuo; Xiao-Zeng You; Inorganic Chemistry 48 (2009) 9166–9173; doi:10.1021/ic900757s

data_4303223
_publ_section_title
;
Heterometallic Complexes Based on the Mixed Bridging Ligands of
Tricyanometalate and Terephthalate: Syntheses, Structures, and Magnetic
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9166
_journal_page_last               9173
_journal_paper_doi               10.1021/ic900757s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C70 H78 B2 Cu2 Fe2 N22 O9'
_chemical_formula_weight         1631.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.490(4)
_cell_angle_beta                 92.007(4)
_cell_angle_gamma                110.561(4)
_cell_formula_units_Z            1
_cell_length_a                   9.569(2)
_cell_length_b                   12.246(3)
_cell_length_c                   16.744(4)
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     1809.0(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10495
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                6164
_reflns_number_total             7590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900757s_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4303223