Two-Dimensional Iron(II) Spin Crossover Complex Constructed of Bifurcated NH...O-Hydrogen Bonds and π-π Interactions: [FeII(HLH,Me)2](ClO4)2.1.5MeCN (HLH,Me= Imidazol-4-yl-methylidene-8-amino-2-methylquinoline)
Hiroaki Hagiwara; Shingo Hashimoto; Naohide Matsumoto; Seiichiro Iijima; Inorganic Chemistry 46 (2007) 3136–3143; doi:10.1021/ic061960a

data_4307487
_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
;
Two-Dimensional Iron(II) Spin Crossover Complex Constructed of Bifurcated
NH...O-Hydrogen Bonds and \p-\p Interactions:
[FeII(HLH,Me)2](ClO4)2.1.5MeCN (HLH,Me=
Imidazol-4-yl-methylidene-8-amino-2-methylquinoline)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3136
_journal_page_last               3143
_journal_paper_doi               10.1021/ic061960a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C31 H28.50 Cl2 Fe N9.50 O8 '
_chemical_formula_sum            'C31 H28.5 Cl2 Fe N9.5 O8'
_chemical_formula_weight         788.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 121.099(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.563(7)
_cell_length_b                   12.713(5)
_cell_length_c                   16.837(8)
_cell_measurement_reflns_used    12661
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3586(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.052
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16670
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4091
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0026Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2837
_reflns_number_total             4091
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic061960asi20061012_103533_1.cif
_cod_data_source_block           '_HH1083MeCN150K'
_cod_original_formula_sum        'C31 H28.50 Cl2 Fe N9.50 O8 '
_cod_database_code               4307487