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_4301806
_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 H32 Br2 Fe Mn N8 O5'
_chemical_formula_weight         975.35
_chemical_name_systematic
;
 ?
;
_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                 90.805(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0064(2)
_cell_length_b                   14.2657(3)
_cell_length_c                   26.9395(7)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.969
_cell_measurement_theta_min      2.462
_cell_volume                     3845.19(15)
_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    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1435
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36828
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                4542
_reflns_number_total             9560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802033q_si_004.cif
_cod_data_source_block           p2(1)-c
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301806