#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102893.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102893
loop_
_publ_author_name
'L.-B. Wu'
'F.-Q. Huang'
_publ_section_title
;
Crystal structure of trirubidium tetrathiophosphate, Rb₃PS₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für 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       ω/π
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0715P)²+24.4234P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, y, -z+1/2'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rb1 0.0144(1) 0.0086(1) 0.0143(1) 0.0000(1) -0.0006(1) 0.0004(1)
Rb2 0.0149(2) 0.0309(2) 0.0145(1) 0 0.0027(1) 0
S1 0.0093(5) 0.0114(4) 0.0114(4) 0 -0.0013(3) 0
S2 0.0134(4) 0.0136(3) 0.0166(3) 0.0037(3) 0.0003(3) -0.0047(2)
S3 0.0131(5) 0.0113(4) 0.0096(4) 0 0.0000(3) 0
P 0.0080(5) 0.0092(4) 0.0088(4) 0 0.0005(3) 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rb1 Rb 0.04077(3) 0.54111(2) 0.29421(3) . Uani 1 8 d d . .
Rb2 Rb 0.15553(4) 0.25 0.08945(4) . Uani 1 4 c d . .
S1 S 0.02031(1) 0.25 0.43031(9) . Uani 1 4 c d . .
S2 S 0.32921(7) 0.09538(6) 0.45449(7) . Uani 1 8 d d . .
S3 S 0.20929(1) 0.25 0.73980(9) . Uani 1 4 c d . .
P P 0.22326(1) 0.25 0.51937(9) . Uani 1 4 c d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 P S2 108.82(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P 2.043(1) . ?
