Hydrogen-Bond Directed Cyanide-Bridged Molecular Magnets Derived from Polycyanidemetalates and Schiff Base Manganese(III) Compounds: Synthesis, Structures, and Magnetic Properties
Daopeng Zhang; Hailong Wang; Yuting Chen; Zhong-Hai Ni; Laijin Tian; Jianzhuang Jiang; Inorganic Chemistry 48 (2009) 11215–11225; doi:10.1021/ic901530p

data_4303713
_publ_section_title
;
Hydrogen-Bond Directed Cyanide-Bridged Molecular Magnets Derived from
Polycyanidemetalates and Schiff Base Manganese(III) Compounds: Synthesis,
Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11215
_journal_page_last               11225
_journal_paper_doi               10.1021/ic901530p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C63 H68 Cl Fe Mn3 N13 O20.5'
_chemical_formula_weight         1591.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.804(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.589(3)
_cell_length_b                   12.969(3)
_cell_length_c                   40.134(9)
_cell_measurement_temperature    273(2)
_cell_volume                     7483(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0958
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35926
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         13055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                7069
_reflns_number_total             13055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901530p_si_001.cif
_cod_data_source_block           dp
_cod_original_formula_sum        'C63 H68 Cl Fe Mn3 N13 O20.50'
_cod_database_code               4303713