A Novel LIESST Iron(II) Complex Exhibiting a High Relaxation Temperature
Shinya Hayami; Zhong-ze Gu; Yasuaki Einaga; Yoshio Kobayasi; Yumiko Ishikawa; Yasuhiro Yamada; Akira Fujishima; Osamu Sato; Inorganic Chemistry 40 (2001) 3240–3242; doi:10.1021/ic000708e

data_4319805
_publ_section_title
;
 A Novel LIESST Iron(II) Complex Exhibiting a High Relaxation Temperature
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3240
_journal_page_last               3242
_journal_paper_doi               10.1021/ic000708e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C17 H23 Fe N5 O3'
_chemical_formula_weight         401.25
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.282(1)
_cell_length_b                   12.0452(9)
_cell_length_c                   10.1336(8)
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    250.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.1
_cell_volume                     1891.1(2)
_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    SIR92
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_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  0.028
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8753
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_Flack   -0.57(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.802
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1870
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.3846
_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
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1870
_reflns_number_total             2168
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic000708e.cif
_cod_data_source_block           '[Fe(L)(CN)2]H2O_at_270K'
_cod_original_formula_sum        'C17 H23 Fe N5 O3 '
_cod_database_code               4319805