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_4332442
_publ_section_title
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 AnS= 2 Cyanide-Bridged Trinuclear FeIII2NiIISingle-Molecule Magnet
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_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            'C50 H44 B2 Fe2 N26 Ni O2'
_chemical_formula_weight         1233.14
_chemical_name_systematic
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 ? 
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_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 105.0590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7275(2)
_cell_length_b                   22.6306(6)
_cell_length_c                   15.3268(4)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.99
_cell_measurement_theta_min      2.99
_cell_volume                     2923.22(13)
_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      90.0(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       '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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30933
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    4.822
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, BRUKER SAINT'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0912P)^2^+10.5343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                4355
_reflns_number_total             5314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060379bsup1.cif
_cod_data_source_block           x05060_[(pzTp)FeIII(CN)3]2[NiII(bipy)2].2H2O(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4332442