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_7204163
_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     'C18 H8 N4 Se2 Te2'
_chemical_formula_structural     'C18 H8 N4 Se2 Te2'
_chemical_formula_sum            'C18 H8 N4 Se2 Te2'
_chemical_formula_weight         693.41
_chemical_name_common            DSDTeF-TCNQ
_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 12:00:15 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.38(5)
_cell_angle_beta                 98.17(4)
_cell_angle_gamma                87.04(4)
_cell_formula_units_Z            1
_cell_length_a                   7.271(3)
_cell_length_b                   16.735(9)
_cell_length_c                   3.876(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     463.6(4)
_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    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02709
_diffrn_orient_matrix_UB_12      0.05665
_diffrn_orient_matrix_UB_13      0.09801
_diffrn_orient_matrix_UB_21      -0.13434
_diffrn_orient_matrix_UB_22      0.01589
_diffrn_orient_matrix_UB_23      -0.05876
_diffrn_orient_matrix_UB_31      -0.02350
_diffrn_orient_matrix_UB_32      -0.01257
_diffrn_orient_matrix_UB_33      0.23588
_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  0.011
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2266
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        -2.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.083
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             316.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.60
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          3.4516
_refine_ls_shift/su_mean         0.0309
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                1726
_reflns_number_total             2107
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b104402h.txt
_cod_data_source_block           DSDTeF-TCNQ
_cod_depositor_comments
;
The following automatic conversions were performed:
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'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

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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        'C18 H8 N4 Se2 Te2 '
_cod_database_code               7204163