Novel tellurium containing fulvalene-type electron donors, triselenatellurafulvalene (TSTeF) and diselenaditellurafulvalene (DSDTeF); synthesis, conductivities and crystal structures of their TCNQ complexes
Morikami, Atsushi; Takimiya, Kazuo; Aso, Yoshio; Otsubo, Tetsuo; Journal of Materials Chemistry 11 (2001) 2431–; doi:10.1039/b104402h

data_7204164
_publ_section_title
;
 Novel tellurium containing fulvalene-type electron donors,
 triselenatellurafulvalene (TSTeF) and diselenaditellurafulvalene
 (DSDTeF); synthesis, conductivities and crystal structures of their
 TCNQ complexes
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2431
_journal_paper_doi               10.1039/b104402h
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_analytical     'C6 H4 Se2 Te2'
_chemical_formula_moiety         'C6 H4 Se2 Te2'
_chemical_formula_structural     'C6 H4 Se2 Te2'
_chemical_formula_sum            'C6 H4 Se2 Te2'
_chemical_formula_weight         489.22
_chemical_melting_point          412.6(5)
_chemical_name_common            DSDTeF
_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'
_audit_creation_date             'Thu Jun 22 11:53:57 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.46(3)
_cell_angle_beta                 109.79(3)
_cell_angle_gamma                104.14(3)
_cell_formula_units_Z            3
_cell_length_a                   9.088(3)
_cell_length_b                   10.845(3)
_cell_length_c                   8.875(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     731.1(5)
_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      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03580
_diffrn_orient_matrix_UB_12      -0.03305
_diffrn_orient_matrix_UB_13      -0.12880
_diffrn_orient_matrix_UB_21      -0.09360
_diffrn_orient_matrix_UB_22      -0.08325
_diffrn_orient_matrix_UB_23      -0.02028
_diffrn_orient_matrix_UB_31      -0.07681
_diffrn_orient_matrix_UB_32      0.05249
_diffrn_orient_matrix_UB_33      -0.00951
_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  0.009
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3527
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        -5.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             636.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   3.157
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.1420
_refine_ls_shift/su_mean         0.0354
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00005|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                2902
_reflns_number_total             3318
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b104402h.txt
_cod_data_source_block           DSDTeF(neutral)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '139-140C' was changed to '412.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C6 H4 Se2 Te2 '
_cod_database_code               7204164