Preparation, structures and physical properties of selenium analogues of DTEDT as promising donors for organic metals
Fujiwara, Hideki; Misaki, Yohji; Yamabe, Tokio; Mori, Takehiko; Mori, Hatsumi; Tanaka, Shoji; Journal of Materials Chemistry 10 (2000) 1565–; doi:10.1039/b002790l

data_7203976
_publ_contact_author
;
Misaki Yohji
Department of Molecular Engineering, 
Graduate School of Engineering, 
Kyoto University, 
Yoshida, Kyoto 606-8501,
Japan
;
_publ_section_title
;
 Preparation, structures and physical properties of selenium analogues
 of DTEDT as promising donors for organic metals
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1565
_journal_paper_doi               10.1039/b002790l
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C12 H6 F2 S4 Se4 Ta0.33'
_chemical_formula_weight         691.97
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Tue May 11 10:46:53 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.69(2)
_cell_angle_beta                 95.76(2)
_cell_angle_gamma                93.70(1)
_cell_formula_units_Z            1
_cell_length_a                   6.438(1)
_cell_length_b                   19.151(2)
_cell_length_c                   3.930(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.4
_cell_volume                     480.40(15)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.14388
_diffrn_orient_matrix_UB_12      0.01554
_diffrn_orient_matrix_UB_13      -0.05962
_diffrn_orient_matrix_UB_21      0.04884
_diffrn_orient_matrix_UB_22      0.04873
_diffrn_orient_matrix_UB_23      0.08834
_diffrn_orient_matrix_UB_31      0.03751
_diffrn_orient_matrix_UB_32      0.01141
_diffrn_orient_matrix_UB_33      -0.23288
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3035
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.61
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.947
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             320.09
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_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         0.85
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.364
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.0920
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0474
_reflns_number_observed          1825
_reflns_number_total             2803
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b002790l.txt
_cod_data_source_block           DSEDS-TaF6#2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        480.4(2)
_cod_original_sg_symbol_H-M      'P 1        '
_cod_original_formula_sum        'C12 H6 F2 S4 Se4 Ta0.33 '
_cod_database_code               7203976