Field-induced metamagnetic transition in the Fe(III)-Mn(III) bimetallic chain built by a new cyanide-bearing Fe(III) precursor.
Kim, Jae Il; Yoo, Houng Sik; Koh, Eui Kwan; Hong, Chang Seop; Inorganic chemistry 46 (2007) 10461–10463; doi:10.1021/ic702001q

data_4339348
_publ_section_title
;
 Field-induced metamagnetic transition in the Fe(III)-Mn(III) bimetallic
 chain built by a new cyanide-bearing Fe(III) precursor.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10461
_journal_page_last               10463
_journal_paper_doi               10.1021/ic702001q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H29 Fe Mn N9 O5'
_chemical_formula_weight         754.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 110.576(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7664(11)
_cell_length_b                   23.771(2)
_cell_length_c                   13.8319(15)
_cell_measurement_reflns_used    7442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.278
_cell_measurement_theta_min      2.331
_cell_volume                     3314.1(6)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega & phi scan'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16137
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.029(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                6663
_reflns_number_total             7303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702001q-file003.cif
_cod_data_source_block           cc
_cod_original_cell_volume        3314.2(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4339348