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_4309630
_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 Co2 Fe4 N40 O14'
_chemical_formula_weight         1922.10
_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                 105.7980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5122(10)
_cell_length_b                   14.3560(11)
_cell_length_c                   22.1190(15)
_cell_measurement_temperature    146(2)
_cell_volume                     4128.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      146(2)
_diffrn_measured_fraction_theta_full 0.752
_diffrn_measured_fraction_theta_max 0.752
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13495
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.9129
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                4769
_reflns_number_total             7474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0500356si20050111_035649.cif
_cod_data_source_block           lzmsu2
_cod_database_code               4309630