Interconvertible bistability in magnetic organic conductors based on bent donor molecules, EDO-EDSe-TTFVS(O)
Shao, Xiangfeng; Yamaji, Yuhta; Fujiwara, Hideki; Sugimoto, Toyonari; Journal of Materials Chemistry 19 (2009) 5837–; doi:10.1039/b904061g

data_7215653
_publ_section_title
;
 Interconvertible bistability in magnetic organic conductors based on bent
 donor molecules, EDO-EDSe-TTFVS(O)
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5837
_journal_paper_doi               10.1039/b904061g
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C28 H20 Cl6 Fe O6 S12 Se4 '
_chemical_formula_sum            'C28 H20 Cl6 Fe O6 S12 Se4'
_chemical_formula_weight         1421.59
_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                 99.169(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   33.833(5)
_cell_length_b                   6.7777(10)
_cell_length_c                   41.270(7)
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0
_cell_volume                     9343(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.325
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            27812
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    4.359
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.001
_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    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5536.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.94
_refine_diff_density_min         -3.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     534
_refine_ls_number_reflns         3828
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.0112
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
8.6391 2.6216 6.4438
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3828
_reflns_number_total             9537
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b904061g.txt
_cod_data_source_block           080911
_cod_original_cell_volume        9343(2)
_cod_original_formula_sum        'C28 H20 Cl6 Fe O6 S12 Se4 '
_cod_database_code               7215653
_cod_duplicate_entry 7201053