Tl~2~Mo~9~Se~11~
Gougeon, Patrick; Gall, Philippe; Potel, Michel; Acta Crystallographica Section E 66 (2010) i56–; doi:10.1107/S1600536810026541

data_2227109
_publ_section_title
;
 Tl~2~Mo~9~Se~11~
;
_journal_coeditor_code           WM2368
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i56
_journal_paper_doi               10.1107/S1600536810026541
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Tl2 Mo9 Se11'
_chemical_formula_structural     'Tl2 (Mo9 Se11)'
_chemical_formula_sum            'Mo9 Se11 Tl2'
_chemical_formula_weight         2140.8
_chemical_name_systematic
;
dithallium nonamolybdenum undecaselenide
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.62120(10)
_cell_length_b                   9.62120(10)
_cell_length_c                   36.3316(7)
_cell_measurement_reflns_used    10017
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      1
_cell_volume                     2912.55(7)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            21097
_diffrn_reflns_theta_full        40.23
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    42.727
_exptl_absorpt_correction_T_max  0.1082
_exptl_absorpt_correction_T_min  0.0326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.3208
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             5484
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.92
_refine_diff_density_min         -2.89
_refine_ls_extinction_coef       232E1(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_number_constraints    0
_refine_ls_number_parameters     69
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.0327
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3156
_reflns_number_total             4097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2368.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2227109
_cod_database_fobs_code          2227109