Crystal structure of trirubidium tetrathiophosphate, Rb~3~PS~4~
L.-B. Wu; F.-Q. Huang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 122–122; doi:

data_8102893
_publ_section_title
;
Crystal structure of trirubidium tetrathiophosphate, Rb~3~PS~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              122
_journal_page_last               122
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     Rb~3~PS~4~
_chemical_formula_sum            'P Rb3 S4'
_chemical_name_systematic
; 
 trirubidium 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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.277(1)
_cell_length_b                   10.935(1)
_cell_length_c                   9.251(1)
_cell_measurement_temperature    153(2)
_cell_volume                     938.46(17)
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_measurement_method       \w/\p
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            7513
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    16.554
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white-grey
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.0
_refine_diff_density_min         -0.0
_refine_diff_density_rms         0.0
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1235
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+24.4234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.046
_reflns_number_observed          1091
_reflns_number_total             1235
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            409818.cff
_cod_data_source_block           sin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+24.4234P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+24.4234P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        938.5(2)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               8102893