Supramolecular Spin-Crossover Iron Complexes Based on Imidazole-Imidazolate Hydrogen Bonds
Yukinari Sunatsuki; Hiromi Ohta; Masaaki Kojima; Yuichi Ikuta; Yoshiyuki Goto; Naohide Matsumoto; Seiichiro Iijima; Haruo Akashi; Sumio Kaizaki; Françoise Dahan; Jean-Pierre Tuchagues; Inorganic Chemistry 43 (2004) 4154–4171; doi:10.1021/ic0498384

data_4311305
_publ_contact_author_address     Japan
_publ_contact_author_email       kojima@cc.okayama-u.ac.jp
_publ_contact_author_fax         +81-86-251-7842
_publ_contact_author_name        'Masaaki KOJIMA'
_publ_contact_author_phone       +81-86-251-7842
_publ_section_title
;
 Supramolecular Spin-Crossover Iron Complexes Based on
 Imidazole-Imidazolate Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4154
_journal_page_last               4171
_journal_paper_doi               10.1021/ic0498384
_journal_volume                  43
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H26 Fe N10 O2.50 '
_chemical_formula_sum            'C18 H26 Fe N10 O2.5'
_chemical_formula_weight         478.32
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.175(1)
_cell_length_b                   20.175(1)
_cell_length_c                   20.175(1)
_cell_measurement_reflns_used    52227
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     8211.8(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29687
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.85
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  596 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       184(37)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1585
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                1229
_reflns_number_total             1585
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0498384si20040401_112019_09.cif
_cod_data_source_block           '_[FeL].2.5H2O'
_cod_original_cell_volume        8212.1(9)
_cod_original_formula_sum        'C18 H26 Fe N10 O2.50 '
_cod_database_code               4311305