Iron(III) Spin-Crossover Compounds with a Wide Apparent Thermal Hysteresis around Room Temperature
Shinya Hayami; Zhong-ze Gu; Hajime Yoshiki; Akira Fujishima; Osamu Sato; Journal of the American Chemical Society 123 (2001) 11644–11650; doi:10.1021/ja0017920

data_4115786
_publ_section_title
;
 Iron(III) Spin-Crossover Compounds with a Wide Apparent Thermal
 Hysteresis around Room Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11644
_journal_page_last               11650
_journal_paper_doi               10.1021/ja0017920
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C34 H24 Cl2 Fe N5 O2 Se'
_chemical_formula_weight         740.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.505(4)
_cell_angle_beta                 106.936(4)
_cell_angle_gamma                91.615(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2725(2)
_cell_length_b                   13.8904(4)
_cell_length_c                   10.0939(7)
_cell_measurement_reflns_used    6550
_cell_measurement_temperature    230.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.5
_cell_volume                     1491.08(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 0.9854
_diffrn_measured_fraction_theta_max 0.9854
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14066
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.003(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.665
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4761
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0114
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0017920.cif
_cod_data_source_block           qsalse-3
_cod_original_cell_volume        1491.1(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H24 Cl2 Fe N5 O2 Se '
_cod_database_code               4115786