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_4303221
_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            'C56 H62 B2 Cu2 Fe2 N22 O11'
_chemical_formula_weight         1479.68
_chemical_name_systematic
; 
 ? 
;
_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                84.083(3)
_cell_angle_beta                 65.274(2)
_cell_angle_gamma                69.814(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9584(16)
_cell_length_b                   12.3382(17)
_cell_length_c                   13.2513(18)
_cell_measurement_reflns_used    1823
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      1.9
_cell_volume                     1664.9(4)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8989
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.8487
_exptl_absorpt_correction_T_min  0.8398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                4656
_reflns_number_total             6373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900757s_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4303221