Synthesis, Structure, and Magnetic Properties of Three 1D Chain Complexes Based on High-Spin Metal-Cyanide Clusters: [MnIII6MIII] (M = Cr, Fe, Co)
Hong-Bo Zhou; Jun Wang; Hui-Sheng Wang; Yong-Lu Xu; Xiao-Jiao Song; You Song; Xiao-Zeng You; Inorganic Chemistry 50 (2011) 6868–6877; doi:10.1021/ic102527h

data_4325726
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Three 1D Chain Complexes
 Based on High-Spin Metal-Cyanide Clusters: [MnIII6MIII] (M = Cr, Fe, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6868
_journal_page_last               6877
_journal_paper_doi               10.1021/ic102527h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C62 H67 Fe Mn3 N13 O11'
_chemical_formula_weight         1390.96
_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                70.277(2)
_cell_angle_beta                 76.339(2)
_cell_angle_gamma                86.548(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5618(15)
_cell_length_b                   15.2016(17)
_cell_length_c                   17.6478(19)
_cell_measurement_temperature    293(2)
_cell_volume                     3327.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.8181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         11499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                8294
_reflns_number_total             11499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102527h_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4325726