Spin States of Mono- and Dinuclear Iron(II) Complexes with Bis(imidazolylimine) Ligands
Fujita, Kunihiro; Kawamoto, Ryohei; Tsubouchi, Ryohei; Sunatsuki, Yukinari; Kojima, Masaaki; Iijima, Seiichiro; Matsumoto, Naohide; Chemistry Letters 36 (2007) 1284–; doi:10.1246/cl.2007.1284

data_8000147
_publ_section_title
;
 Spin States of Mono- and Dinuclear Iron(II) Complexes with
 Bis(imidazolylimine) Ligands
;
_journal_issue                   10
_journal_name_full               'Chemistry Letters'
_journal_page_first              1284
_journal_paper_doi               10.1246/cl.2007.1284
_journal_volume                  36
_journal_year                    2007
_chemical_formula_moiety         'C29 H39 Cl4 Fe2 N23 O26 '
_chemical_formula_sum            'C29 H39 Cl4 Fe2 N23 O26'
_chemical_formula_weight         1379.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.5478(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.0009(10)
_cell_length_b                   17.2727(10)
_cell_length_c                   19.8102(11)
_cell_measurement_reflns_used    26758
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     5344.3(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46459
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2808.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     758
_refine_ls_number_reflns         15044
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0660P)^2^+11.3373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                9433
_reflns_number_total             15044
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-1284sup1.cif
_cod_data_source_block           '_061027f'
_cod_original_formula_sum        'C29 H39 Cl4 Fe2 N23 O26 '
_cod_database_code               8000147