Tl~4~Nb~2~Se~11~
Christoph L. Teske; Wolfgang Bensch; Acta Crystallographica Section E 62 (2006) i26–i28; doi:10.1107/S1600536805039723

data_2208193
_publ_section_title
;
 Tl~4~Nb~2~Se~11~
;
_journal_coeditor_code           WM6114
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i26
_journal_page_last               i28
_journal_paper_doi               10.1107/S1600536805039723
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Tl4 Nb2 Se11'
_chemical_formula_structural     'Tl4 (Nb2 Se11)'
_chemical_formula_sum            'Nb2 Se11 Tl4'
_chemical_formula_weight         1871.86
_chemical_name_systematic
;
tetrathallium diniobium undecaselenide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.11(4)
_cell_angle_beta                 89.26(4)
_cell_angle_gamma                85.76(6)
_cell_formula_units_Z            2
_cell_length_a                   7.974(4)
_cell_length_b                   9.147(5)
_cell_length_c                   13.626(7)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     948.3(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
coordinates taken from the isotypic Ta compound
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4895
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    56.108
_exptl_absorpt_correction_T_max  0.0351
_exptl_absorpt_correction_T_min  0.0046
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-SHAPE (Stoe & Cie, 1998) and X-RED (Stoe & Cie, 1998)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.282
_refine_diff_density_min         -4.331
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+9.5978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                3582
_reflns_number_total             4572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6114.cif
_cod_data_source_block           I
_cod_original_cell_volume        948.4(9)
_cod_database_code               2208193
_cod_database_fobs_code          2208193