Thallium(I) copper(I) thorium(IV) triselenide, TlCuThSe~3~
Koscielski, Lukasz A.; Ibers, James A.; Acta Crystallographica Section E 68 (2012) i52–i53; doi:10.1107/S1600536812026669

data_2235671
_publ_section_title
;
 Thallium(I) copper(I) thorium(IV) triselenide, TlCuThSe~3~
;
_journal_coeditor_code           WM2644
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i52
_journal_page_last               i53
_journal_paper_doi               10.1107/S1600536812026669
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Tl Cu Th Se3'
_chemical_formula_sum            'Cu Se3 Th Tl'
_chemical_formula_weight         736.83
_chemical_name_systematic
;
Thallium(I) copper(I) thorium(IV) triselenide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1678(2)
_cell_length_b                   14.2227(7)
_cell_length_c                   10.8476(5)
_cell_measurement_reflns_used    1794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.86
_cell_volume                     643.02(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>CrystalMaker</i> (Palmer, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7476
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    68.185
_exptl_absorpt_correction_T_max  0.4888
_exptl_absorpt_correction_T_min  0.1011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    7.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.018
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.339
_refine_ls_extinction_coef       0.00066(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008<i>a</i>)'
_refine_ls_goodness_of_fit_ref   1.592
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.592
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0193P)^2^+0.0000sin\q/\l]
where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                451
_reflns_number_total             474
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2644.cif
_cod_data_source_block           I
_cod_database_code               2235671
_cod_database_fobs_code          2235671