Syntheses, crystal structures and magnetic properties of cyano- and phenoxide-bridged Fe(III)Mn(III) tetramers containing fac-Fe(III) tricyanides and Mn(III) Schiff bases
Kwak, Hyun Young; Ryu, Dae Won; Kim, Hyoung Chan; Koh, Eui Kwan; Cho, Beong Ki; Hong, Chang Seop; Dalton Transactions  (2009) 1954–1961; doi:10.1039/b818559j

data_7000752
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of cyano- and
 phenoxide-bridged Fe(III)Mn(III) tetramers containing fac-Fe(III)
 tricyanides and Mn(III) Schiff bases
;
_journal_coden_ASTM              DTARAF
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1954
_journal_page_last               1961
_journal_paper_doi               10.1039/b818559j
_journal_year                    2009
_chemical_formula_sum            'C60 H56 B2 Fe2 Mn2 N22 O4'
_chemical_formula_weight         1392.47
_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                89.382(2)
_cell_angle_beta                 74.959(2)
_cell_angle_gamma                62.685(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2458(6)
_cell_length_b                   12.0481(7)
_cell_length_c                   13.3851(7)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.719
_cell_measurement_theta_min      2.3305
_cell_volume                     1543.69(15)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.1356
_diffrn_reflns_av_sigmaI/netI    0.1621
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25478
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0590P)^2^+1.8268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                3565
_reflns_number_total             7535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B818559j.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               7000752