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_7204162
_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 Se3 Te1'
_chemical_formula_sum            'C18 H8 N4 Se4'
_chemical_formula_weight         644.77
_chemical_name_common            TSTeF-TCNQ
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Jun 22 12:02:45 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.24(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.633(3)
_cell_length_b                   3.901(3)
_cell_length_c                   18.557(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.7
_cell_volume                     886.4(7)
_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
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05351
_diffrn_orient_matrix_UB_12      0.05405
_diffrn_orient_matrix_UB_13      0.03013
_diffrn_orient_matrix_UB_21      -0.06125
_diffrn_orient_matrix_UB_22      -0.01696
_diffrn_orient_matrix_UB_23      -0.04573
_diffrn_orient_matrix_UB_31      -0.00741
_diffrn_orient_matrix_UB_32      -0.25003
_diffrn_orient_matrix_UB_33      0.00961
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2110
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.289
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.0080(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.881
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.0177
_refine_ls_shift/su_mean         0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0215
_refine_ls_wR_factor_ref         0.0215
_reflns_number_gt                1731
_reflns_number_total             2022
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b104402h.txt
_cod_data_source_block           TSTeF-TCNQ
_cod_depositor_comments
;
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        886.4(6)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C18 H8 N4 Se4 '
_cod_database_code               7204162