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_7215650
_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         'C26 H16 Cl4 Fe O4 S14 Se4 '
_chemical_formula_sum            'C26 H16 Cl4 Fe O4 S14 Se4'
_chemical_formula_weight         1354.75
_chemical_melting_point          523
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.4368(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.9610(6)
_cell_length_b                   14.0875(6)
_cell_length_c                   20.2992(7)
_cell_measurement_reflns_used    23258
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     4187.7(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.082
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39303
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    4.826
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.182
_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    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2632.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5890
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
8.3309 0.3294 5.7074
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                5835
_reflns_number_total             9433
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b904061g.txt
_cod_data_source_block           '_FeCl4-L-phase'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C26 H16 Cl4 Fe O4 S14 Se4 '
_cod_database_code               7215650
_cod_duplicate_entry 7201050