TlSrPS~4~, the first strontium quaternary thiophosphate
Belkyal, Imane; El Azhari, Mohamed; Näther, Christian; Bensch, Wolfgang; Depmeier, Wulf; Acta Crystallographica Section E 63 (2007) i166–i166; doi:10.1107/S1600536807025445

data_2214071
_publ_section_title
;
 TlSrPS~4~, the first strontium quaternary thiophosphate
;
_journal_coeditor_code           BR2039
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i166
_journal_page_last               i166
_journal_paper_doi               10.1107/S1600536807025445
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Tl Sr P S4'
_chemical_formula_structural     'Tl Sr P S4'
_chemical_formula_sum            'P S4 Sr Tl'
_chemical_formula_weight         451.20
_chemical_name_systematic
;
Thallium strontium 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                   12.2985(8)
_cell_length_b                   6.6003(6)
_cell_length_c                   8.7957(6)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.85
_cell_volume                     713.98(9)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and BS (Version 1.51; 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       16
_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            6570
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    31.283
_exptl_absorpt_correction_T_max  0.1110
_exptl_absorpt_correction_T_min  0.0175
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.456
_refine_diff_density_min         -2.295
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^+3.1599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                780
_reflns_number_total             935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2039.cif
_cod_data_source_block           I
_cod_database_code               2214071
_cod_database_fobs_code          2214071