Cyanide-Bridged FeIII-MnIII Bimetallic Complexes with Dimeric and Chain Structures Constructed from a Newly Mademer-Fe Tricyanide: Structures and Magnetic Properties
Jae Il Kim; Hyun Young Kwak; Jung Hee Yoon; Dae Won Ryu; In Young Yoo; Namgeun Yang; Beong Ki Cho; Je-Geun Park; Hyosug Lee; Chang Seop Hong; Inorganic Chemistry 48 (2009) 2956–2966; doi:10.1021/ic802033q

data_4301807
_publ_section_title
;
Cyanide-Bridged FeIII-MnIII Bimetallic Complexes with Dimeric and Chain
Structures Constructed from a Newly Mademer-Fe Tricyanide: Structures and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2956
_journal_page_last               2966
_journal_paper_doi               10.1021/ic802033q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C40 H29 Fe Mn N9 O3'
_chemical_formula_weight         794.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0638(4)
_cell_length_b                   13.5574(3)
_cell_length_c                   20.3649(5)
_cell_measurement_reflns_used    5917
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.020
_cell_measurement_theta_min      2.165
_cell_volume                     3606.85(16)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        SAINT
_computing_molecular_graphics    WingX
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17598
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0783
_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^)+(0.1657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                6577
_reflns_number_total             8484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802033q_si_005.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4301807