Single chain magnet of a cyanide bridged FeII/FeIII complex
Mitsumoto, Kiyotaka; Ui, Mayumi; Nihei, Masayuki; Nishikawa, Hiroyuki; Oshio, Hiroki; CrystEngComm 12 (2010) 2697–; doi:10.1039/c004351f

data_7212717
_publ_section_title
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 Single chain magnet of a cyanide bridged FeII/FeIII complex
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2697
_journal_paper_doi               10.1039/c004351f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C48 H74 B2 Fe3 N22 O5'
_chemical_formula_weight         1228.46
_chemical_name_systematic
;
?
;
_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                105.457(6)
_cell_angle_beta                 105.167(6)
_cell_angle_gamma                91.229(7)
_cell_formula_units_Z            2
_cell_length_a                   11.590(3)
_cell_length_b                   13.984(4)
_cell_length_c                   20.498(6)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.266
_cell_measurement_theta_min      2.311
_cell_volume                     3075.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.1742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16148
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  720
_diffrn_standards_number         56
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8043
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.058
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                5386
_reflns_number_total             10808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004351f.txt
_cod_data_source_block           '[FeIIFeIII2(CN)6(tp*)2(DMF)2]'
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3075.7(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212717