Abrupt Spin Transition with Thermal Hysteresis of Iron(III) Complex [Fe(III)(Him)2(hapen)]AsF6 (Him = Imidazole, H2hapen = N,N'-Bis(2-hydroxyacetophenylidene)ethylenediamine).
Fujinami, Takeshi; Koike, Masataka; Matsumoto, Naohide; Sunatsuki, Yukinari; Okazawa, Atsushi; Kojima, Norimichi; Inorganic chemistry 53 (2014) 2254–2259; doi:10.1021/ic402947u

data_4337261
_publ_section_title
;
 Abrupt Spin Transition with Thermal Hysteresis of Iron(III) Complex
 [Fe(III)(Him)2(hapen)]AsF6 (Him = Imidazole, H2hapen =
 N,N'-Bis(2-hydroxyacetophenylidene)ethylenediamine).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2254
_journal_page_last               2259
_journal_paper_doi               10.1021/ic402947u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H26 As F6 Fe N6 O2'
_chemical_formula_sum            'C24 H26 As F6 Fe N6 O2'
_chemical_formula_weight         675.27
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.342(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   24.236(3)
_cell_length_b                   9.5662(8)
_cell_length_c                   24.599(3)
_cell_measurement_reflns_used    10110
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     5275.1(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24080
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2728.00
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.304
_refine_diff_density_max         2.190
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3352
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0113Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                3352
_reflns_number_total             5958
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic402947u_si_003.cif
_cod_data_source_block           (Fe)(hap2en)(im)2AsF6-200K
_cod_original_cell_volume        5274.9(9)
_cod_database_code               4337261