Bimetallic Assemblies [Ni(L)2]3[Fe(CN)6]X2 (L = Ethylenediamine, Trimethylenediamine; X = PF6-, ClO4-) with a Three-Dimensional Network Extended through FeII-CN-NiII Linkages
Nobuo Fukita; Masaaki Ohba; Hisashi Ōkawa; Kenji Matsuda; Hiizu Iwamura; Inorganic Chemistry 37 (1998) 842–848; doi:10.1021/ic9711168

data_4322678
_publ_section_title
;
 Bimetallic Assemblies [Ni(L)2]3[Fe(CN)6]X2 (L = Ethylenediamine,
 Trimethylenediamine; X = PF6-, ClO4-) with a Three-Dimensional Network
 Extended through FeII-CN-NiII Linkages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              842
_journal_page_last               848
_journal_paper_doi               10.1021/ic9711168
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C18 H48 F12 Fe N18 Ni3 P2'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             'Thu Apr 17 11:08:31 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3.00
_cell_length_a                   13.743(1)
_cell_length_b                   13.7428
_cell_length_c                   17.802(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      29.27
_cell_volume                     2911.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    MULTAN88
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01080
_diffrn_orient_matrix_UB_12      -0.06647
_diffrn_orient_matrix_UB_13      -0.00525
_diffrn_orient_matrix_UB_21      0.05900
_diffrn_orient_matrix_UB_22      0.04091
_diffrn_orient_matrix_UB_23      -0.03901
_diffrn_orient_matrix_UB_31      0.05885
_diffrn_orient_matrix_UB_32      0.03112
_diffrn_orient_matrix_UB_33      0.04007
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.22
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1259
_diffrn_reflns_theta_max         24.9862
_diffrn_standards_decay_%        0.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 19.810
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1590.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         -0.39180
_refine_diff_density_min         0.40450
_refine_ls_extinction_coef       2.96353
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   6.300
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1067
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0340
_cod_data_source_file            ic9711168_1.cif
_cod_data_source_block           '[Ni(en)2]3[Fe(CN)6](PF6)2'
_cod_original_cell_volume        2911.8(3)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C18 H48 N18 P2 F12 Ni3 Fe'
_cod_database_code               4322678