AnS= 2 Cyanide-Bridged Trinuclear FeIII2NiIISingle-Molecule Magnet
Li, Dongfeng; Clérac, Rodolphe; Parkin, Sean; Wang, Guangbin; Yee, Gordon T.; Holmes, Stephen M.; Inorganic Chemistry 45 (2006) 5251–5253; doi:10.1021/ic060379b

data_4332441
_publ_section_title
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 AnS= 2 Cyanide-Bridged Trinuclear FeIII2NiIISingle-Molecule Magnet
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5251
_journal_page_last               5253
_journal_paper_doi               10.1021/ic060379b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C38.5 H48 B2 Fe2 N26 Ni O0.5'
_chemical_formula_weight         1075.06
_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                76.425(5)
_cell_angle_beta                 76.377(5)
_cell_angle_gamma                87.918(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6821(8)
_cell_length_b                   16.6833(16)
_cell_length_c                   18.355(2)
_cell_measurement_reflns_used    5341
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      65.98
_cell_measurement_theta_min      2.28
_cell_volume                     2511.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker X8 Proteum CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26130
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    5.494
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0905
_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^)+(0.0853P)^2^+16.9951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                5580
_reflns_number_total             8309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060379bsup1.cif
_cod_data_source_block           x05169_[(pzTp)FeIII(CN)3]2[NiII(TAD)].1.2H2O(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        2511.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.50 H48 B2 Fe2 N26 Ni O0.50'
_cod_database_code               4332441