Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved from powder X-ray diffraction
Stone, Kevin H.; Turner, Dayna L.; Singh, Mayank Pratap; Vaid, Thomas P.; Stephens, Peter W.; Acta Crystallographica Section B 67 (2011) 409–415; doi:10.1107/S0108768111030692

data_2104979
_publ_section_title
;
 Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved
 from powder X-ray diffraction
;
_journal_coeditor_code           HW5016
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              409
_journal_page_last               415
_journal_paper_doi               10.1107/S0108768111030692
_journal_volume                  67
_journal_year                    2011
_chemical_formula_analytical     'C6 H4 Se2 Tl2'
_chemical_formula_moiety         'Tl 2, (Se C6 H2 Se)'
_chemical_formula_structural     'Tl 2 (Se C6 H2 Se)'
_chemical_formula_sum            'C6 H4 Se2 Tl2'
_chemical_formula_weight         642.8
_chemical_name_systematic        ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.513(2)
_cell_angle_beta                 84.790(2)
_cell_angle_gamma                88.659(3)
_cell_formula_units_Z            4
_cell_length_a                   6.67438(8)
_cell_length_b                   6.84998(8)
_cell_length_c                   9.82649(10)
_cell_measurement_temperature    298
_cell_volume                     426.725(10)
_computing_cell_refinement       'TOPAS-Academic (Coelho, 2007)'
_computing_data_collection       spec
_computing_data_reduction        'X16C beamline software'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Version 2.2; Macrae
<i>et al.</i>,  2006)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'TOPAS-Academic (Coelho, 2007)'
_computing_structure_solution    'TOPAS-Academic (Coelho, 2007)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699855
_exptl_absorpt_coefficient_mu    43
_pd_block_diffractogram_id       Tl2(SeC6H4Se)
_pd_char_colour                  red-orange
_pd_char_particle_morphology     'fine powder'
_pd_instr_location
;
Beamline X16C at the National Synchrotron Light Source, Brookhaven National
 Laboratory, Upton, New York.
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        40
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        7401
_pd_meas_scan_method             step
_pd_prep_cool_rate               0
_pd_prep_pressure                101.325
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_min        3
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 8 coeffecients plus 1/(2theta) term
;
_pd_proc_ls_pref_orient_corr
;
March-Dollase parameter 0.797(1) in (001) direction
;
_pd_proc_ls_profile_function
;
Simple_Axial_Model(width parameter 6.96/300) function with Rp=9999,Rs=300
in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.04908
_pd_proc_ls_prof_wR_expected     0.02022
_pd_proc_ls_prof_wR_factor       0.05632
_pd_proc_wavelength              0.699855
_pd_spec_mounting
;
Flat plate geometry on zero-background holder.
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              17
_pd_spec_size_thick              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.785
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            hw5016.cif
_cod_data_source_block           Tl2SeC6H4Se
_cod_original_cell_volume        426.723(10)
_cod_original_sg_symbol_Hall     P-1
_cod_database_code               2104979