Cyano-Bridged Hexanuclear Fe4M2 (M = Ni, Co, Mn) Clusters: Spin-Canted Antiferromagnetic Ordering of Fe4Ni2 Cluster
Jinkwon Kim; Sujin Han; Konstantin I. Pokhodnya; Jesse M. Migliori; Joel S. Miller; Inorganic Chemistry 44 (2005) 6983–6988; doi:10.1021/ic0500356

data_4309632
_publ_section_title
;
Cyano-Bridged Hexanuclear Fe4M2 (M = Ni, Co, Mn) Clusters: Spin-Canted
Antiferromagnetic Ordering of Fe4Ni2 Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6983
_journal_page_last               6988
_journal_paper_doi               10.1021/ic0500356
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C56 H80 B4 Fe4 N40 Ni2 O14'
_chemical_formula_weight         1921.66
_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                 106.222(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.485(6)
_cell_length_b                   14.332(6)
_cell_length_c                   21.954(9)
_cell_measurement_temperature    146(2)
_cell_volume                     4074(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      146(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.1474
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25113
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+60.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                6714
_reflns_number_total             9418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0500356si20050111_035741.cif
_cod_data_source_block           sujin
_cod_database_code               4309632