One-Step and Two-Step Spin-Crossover Iron(II) Complexes of ((2-Methylimidazol-4-yl)methylidene)histamine
Tetsuya Sato; Koshiro Nishi; Seiichiro Iijima; Masaaki Kojima; Naohide Matsumoto; Inorganic Chemistry 48 (2009) 7211–7229; doi:10.1021/ic9006197

data_4302840
_publ_contact_author_email       naohide@aster.sci.kumamoto-u.ac.jp
_publ_contact_author_fax         81-96-342-3390
_publ_contact_author_name        'Naohide Matsumoto'
_publ_contact_author_phone       81-96-342-3390
_publ_section_title
;
One-Step and Two-Step Spin-Crossover Iron(II) Complexes of
((2-Methylimidazol-4-yl)methylidene)histamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7211
_journal_page_last               7229
_journal_paper_doi               10.1021/ic9006197
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H26 Cl2 Fe N10 O8 '
_chemical_formula_sum            'C20 H26 Cl2 Fe N10 O8'
_chemical_formula_weight         661.24
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   13.724(3)
_cell_length_b                   13.724(3)
_cell_length_c                   12.867(4)
_cell_measurement_reflns_used    16770
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2098.8(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.042
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20862
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.19
_refine_diff_density_min         -2.32
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3202 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     397
_refine_ls_number_reflns         16628
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0016Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                16543
_reflns_number_total             6409
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9006197_si_002_12.cif
_cod_data_source_block           '_Fe(H2L)2ClO4-2Pro'
_cod_original_formula_sum        'C20 H26 Cl2 Fe N10 O8 '
_cod_database_code               4302840