Ancillary Ligand Functionalization of Cyanide-BridgedS= 6 FeIII4NiII4Complexes for Molecule-Based Electronics
Li, Dongfeng; Parkin, Sean; Clérac, Rodolphe; Holmes, Stephen M.; Inorganic Chemistry 45 (2006) 7569–7571; doi:10.1021/ic060695q

data_4332696
_publ_section_title
;
 Ancillary Ligand Functionalization of Cyanide-BridgedS= 6
 FeIII4NiII4Complexes for Molecule-Based Electronics
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7569
_journal_page_last               7571
_journal_paper_doi               10.1021/ic060695q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C160 H208 B4 F12 Fe4 N76 Ni4 O28 S8'
_chemical_formula_weight         4629.98
_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                 104.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.918(7)
_cell_length_b                   24.258(5)
_cell_length_c                   28.472(6)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      57.38
_cell_measurement_theta_min      2.44
_cell_volume                     22702(9)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker X8 Proteum CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            161070
_diffrn_reflns_theta_full        67.15
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4660
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             9584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2960
_refine_ls_number_reflns         36449
_refine_ls_number_restraints     860
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1978P)^2^+117.3861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2993
_refine_ls_wR_factor_ref         0.3345
_reflns_number_gt                24904
_reflns_number_total             36449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060695qsup1.cif
_cod_data_source_block
x05003_[pzTpFe(CN)3-Ni(pz)3C(CH2)6SAc]4(OTf)4.8DMF.4H2O
_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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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        22702(8)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               4332696