TlPbPS~4~
Belkyal, Imane; El Azhari, Mohamed; Bensch, Wolfgang; Depmeier, Wulf; Acta Crystallographica Section E 62 (2006) i210–i212; doi:10.1107/S1600536806036531

data_2210774
_publ_section_title
;
 TlPbPS~4~
;
_journal_coeditor_code           SG2059
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i210
_journal_page_last               i212
_journal_paper_doi               10.1107/S1600536806036531
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Tl Pb P S4'
_chemical_formula_moiety         'Tl Pb P S4'
_chemical_formula_sum            'P Pb S4 Tl'
_chemical_formula_weight         570.77
_chemical_name_systematic
;
Thallium lead tetrathiophosphate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0976(9)
_cell_length_b                   6.5816(5)
_cell_length_c                   8.8093(6)
_cell_measurement_reflns_used    921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.86
_cell_volume                     701.41(9)
_computing_cell_refinement       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_collection
;
IPDS Program Package (Stoe & Cie, 1998)
;
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics
'ORTEP-3 (Farrugia,1997) and BS (Ozawa & Kang, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4828
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    48.210
_exptl_absorpt_correction_T_max  0.0460
_exptl_absorpt_correction_T_min  0.0045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    5.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelets
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.570
_refine_diff_density_min         -3.304
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0460
_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 w=1/[\s^2^(Fo^2^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                743
_reflns_number_total             921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P n m a'
_cod_database_code               2210774
_cod_database_fobs_code          2210774