Cyanide-Bridged Molecular Squares with Ferromagnetically Coupled dπ, dσ, and pπ Spin System
Hiroki Oshio; Masashi Yamamoto; Tasuku Ito; Inorganic Chemistry 41 (2002) 5817–5820; doi:10.1021/ic0256112

data_4318785
_publ_section_title
;
 Cyanide-Bridged Molecular Squares with Ferromagnetically Coupled d\p,
 d\s, and p\p Spin System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5817
_journal_page_last               5820
_journal_paper_doi               10.1021/ic0256112
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C86 H102 Cl4 Cu2 Fe2 N18 O22'
_chemical_formula_weight         2120.44
_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                113.078(3)
_cell_angle_beta                 94.366(3)
_cell_angle_gamma                92.654(4)
_cell_formula_units_Z            1
_cell_length_a                   11.9749(14)
_cell_length_b                   13.6852(16)
_cell_length_c                   17.163(2)
_cell_measurement_temperature    223.15
_cell_volume                     2571.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18170
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11201
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          2.612
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                6930
_reflns_number_total             11201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256112_s1_1.cif
_cod_data_source_block
'[FeII2CuII2(_-CN)4(dmbpy)4(impy)2](ClO4)4_4CH3OH_C6H6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-50' was changed to '223.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2571.2(5)
_cod_database_code               4318785