Syntheses, Structures, and Magnetic Properties of a Novel mer-[(bbp)FeIII(CN)3]2- Building Block (bbp: bis(2-benzimidazolyl)pyridine dianion) and Its Related Heterobimetallic Fe(III)-Ni(II) Complexes
Anangamohan Panja; Philippe Guionneau; Ie-Rang Jeon; Stephen M. Holmes; Rodolphe Clérac; Corine Mathonière; Inorganic Chemistry 51 (2012) 12350–12359; doi:10.1021/ic301661x

data_4331068
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of a Novel
 mer-[(bbp)FeIII(CN)3]2- Building Block (bbp:
 bis(2-benzimidazolyl)pyridine dianion) and Its Related Heterobimetallic
 Fe(III)-Ni(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12350
_journal_page_last               12359
_journal_paper_doi               10.1021/ic301661x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C147 H236 Fe4 N48 Ni4 O22'
_chemical_formula_weight         3486.08
_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                 91.8930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.1754(3)
_cell_length_b                   19.2606(4)
_cell_length_c                   26.2796(5)
_cell_measurement_reflns_used    138492
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     9700.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42504
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             3692
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.729
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         22114
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(0.17(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.1164+21.3761*P+(0.1033P)^2^+0.0895sin\q/\l]
 where P = -0.02561Fo^2^ + 1.02561Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                12229
_reflns_number_total             22114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301661x_si_002_4.cif
_cod_data_source_block           compound4_FeNi_chain
_cod_database_code               4331068