A Novel One-Dimensional Cyano-Bridged Ni3Fe2 Ferromagnet Constructed from Bimetallic Molecular Squares
Enrique Colacio; José M. Domínguez-Vera; Francesc Lloret; Antonio Rodríguez; Helen Stoeckli-Evans; Inorganic Chemistry 42 (2003) 6962–6964; doi:10.1021/ic034307l

data_4312379
_publ_section_title
;
 A Novel One-Dimensional Cyano-Bridged Ni3Fe2 Ferromagnet Constructed from
 Bimetallic Molecular Squares
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6962
_journal_page_last               6964
_journal_paper_doi               10.1021/ic034307l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C60 H108 Fe2 N24 Ni3, 1.5(H2 O)'
_chemical_formula_sum            'C60 H111 Fe2 N24 Ni3 O1.5'
_chemical_formula_weight         1480.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.194(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.224(2)
_cell_length_b                   16.1250(15)
_cell_length_c                   16.851(3)
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.00
_cell_volume                     4081.8(11)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.1775
_diffrn_reflns_av_sigmaI/netI    0.2967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31721
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (PLATON, Spek 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.2775
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                1149
_reflns_number_total             7969
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic034307lsi20030527_012050.cif
_cod_data_source_block           a180
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4081.8(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60 H111 Fe2 N24 Ni3 O1.50'
_cod_database_code               4312379