#------------------------------------------------------------------------------
#$Date: 2022-11-05 18:37:08 +0200 (Sat, 05 Nov 2022) $
#$Revision: 278951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711691.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_7711691
loop_
_publ_author_name
'Huang, Yi'
'Huang, Junben'
'Zhang, Yong'
_publ_section_title
;
 Wide band gap thiophosphates ASrPS₄ (A = Li, Na, K, Rb, Cs):
 cation size effect induced successive structural transformation.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15067
_journal_page_last               15073
_journal_paper_doi               10.1039/d2dt02321k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'P Rb S4 Sr'
_chemical_formula_sum            'P Rb S4 Sr'
_chemical_formula_weight         332.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-19 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3427(6)
_cell_length_b                   6.6969(2)
_cell_length_c                   6.5130(2)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.84
_cell_volume                     756.43(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16873
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.341
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7450.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.918
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0092P)²+1.3269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                885
_reflns_number_total             939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02321k2.cif
_cod_data_source_block           RbSrPS4
_cod_database_code               7711691
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.318
_shelx_estimated_absorpt_t_min   0.251
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.52061(2) 0.750000 0.20859(6) 0.02230(11) Uani 1 2 d S T P . .
Rb1 Rb 0.70958(3) 1.250000 0.49457(9) 0.04372(15) Uani 1 2 d S T P . .
P1 P 0.59667(6) 0.750000 0.72308(15) 0.01719(19) Uani 1 2 d S T P . .
S3 S 0.48101(6) 0.750000 0.65956(16) 0.0260(2) Uani 1 2 d S T P . .
S2 S 0.61909(4) 0.50528(9) 0.89890(11) 0.02319(15) Uani 1 1 d . . . . .
S1 S 0.66281(6) 0.750000 0.46728(16) 0.0242(2) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
Sr1 Sr1 Sr1 100.003(15) 5_665 5_675 ?
P1 Sr1 Sr1 59.286(11) 1_554 5_675 ?
P1 Sr1 Sr1 59.286(11) 1_554 5_665 ?
P1 Sr1 S3 33.52(2) 1_554 1_554 ?
P1 Sr1 S3 103.437(18) 1_554 5_676 ?
P1 Sr1 S3 103.437(18) 1_554 5_666 ?
S3 Sr1 Sr1 153.52(2) 5_676 5_665 ?
S3 Sr1 Sr1 153.52(2) 5_666 5_675 ?
S3 Sr1 Sr1 50.111(8) 1_554 5_665 ?
S3 Sr1 Sr1 53.918(17) 5_666 5_665 ?
S3 Sr1 Sr1 50.111(8) 1_554 5_675 ?
S3 Sr1 Sr1 53.918(17) 5_676 5_675 ?
S3 Sr1 Sr1 124.616(11) . 5_665 ?
S3 Sr1 Sr1 124.616(11) . 5_675 ?
S3 Sr1 P1 170.51(3) . 1_554 ?
S3 Sr1 S3 151.22(4) 5_676 5_666 ?
S3 Sr1 S3 155.97(3) . 1_554 ?
S3 Sr1 S3 75.893(18) . 5_676 ?
S3 Sr1 S3 75.893(18) . 5_666 ?
S3 Sr1 S3 104.029(18) 5_666 1_554 ?
S3 Sr1 S3 104.029(18) 5_676 1_554 ?
S3 Sr1 S2 139.164(19) . 7_574 ?
S3 Sr1 S2 92.45(2) . 5_666 ?
S3 Sr1 S2 92.45(2) . 3_656 ?
S3 Sr1 S2 139.164(19) . 1_554 ?
S2 Sr1 Sr1 45.354(15) 5_666 5_665 ?
S2 Sr1 Sr1 99.033(18) 3_656 5_665 ?
S2 Sr1 Sr1 99.033(18) 5_666 5_675 ?
S2 Sr1 Sr1 45.354(15) 3_656 5_675 ?
S2 Sr1 Sr1 95.183(17) 1_554 5_675 ?
S2 Sr1 Sr1 44.186(14) 1_554 5_665 ?
S2 Sr1 Sr1 44.186(14) 7_574 5_675 ?
S2 Sr1 Sr1 95.183(17) 7_574 5_665 ?
S2 Sr1 P1 35.901(15) 7_574 1_554 ?
S2 Sr1 P1 95.40(2) 3_656 1_554 ?
S2 Sr1 P1 95.40(2) 5_666 1_554 ?
S2 Sr1 P1 35.901(15) 1_554 1_554 ?
S2 Sr1 S3 60.47(2) 3_656 5_676 ?
S2 Sr1 S3 67.936(19) 5_666 1_554 ?
S2 Sr1 S3 67.936(19) 3_656 1_554 ?
S2 Sr1 S3 57.767(19) 1_554 1_554 ?
S2 Sr1 S3 60.47(2) 5_666 5_666 ?
S2 Sr1 S3 69.83(2) 7_574 5_676 ?
S2 Sr1 S3 126.45(2) 5_666 5_676 ?
S2 Sr1 S3 132.53(2) 7_574 5_666 ?
S2 Sr1 S3 126.45(2) 3_656 5_666 ?
S2 Sr1 S3 69.83(2) 1_554 5_666 ?
S2 Sr1 S3 57.767(19) 7_574 1_554 ?
S2 Sr1 S3 132.53(2) 1_554 5_676 ?
S2 Sr1 S2 89.54(2) 3_656 7_574 ?
S2 Sr1 S2 68.27(3) 5_666 3_656 ?
S2 Sr1 S2 89.54(2) 5_666 1_554 ?
S2 Sr1 S2 125.689(16) 5_666 7_574 ?
S2 Sr1 S2 63.60(3) 7_574 1_554 ?
S2 Sr1 S2 125.689(16) 3_656 1_554 ?
S1 Sr1 Sr1 119.056(14) . 5_665 ?
S1 Sr1 Sr1 119.056(14) . 5_675 ?
S1 Sr1 P1 101.69(3) . 1_554 ?
S1 Sr1 S3 135.21(3) . 1_554 ?
S1 Sr1 S3 82.332(18) . 5_666 ?
S1 Sr1 S3 82.332(18) . 5_676 ?
S1 Sr1 S3 68.82(3) . . ?
S1 Sr1 S2 84.97(2) . 7_574 ?
S1 Sr1 S2 141.834(16) . 3_656 ?
S1 Sr1 S2 84.97(2) . 1_554 ?
S1 Sr1 S2 141.834(16) . 5_666 ?
Sr1 Rb1 Rb1 123.354(13) 5_676 2_684 ?
Sr1 Rb1 Rb1 88.149(10) 5_676 2_675 ?
Sr1 Rb1 Rb1 88.149(10) 5_676 2_685 ?
Sr1 Rb1 Rb1 123.354(13) 5_676 2_674 ?
Rb1 Rb1 Rb1 86.725(7) 2_685 2_675 ?
Rb1 Rb1 Rb1 146.58(2) 2_684 2_675 ?
Rb1 Rb1 Rb1 83.789(6) 2_684 2_685 ?
Rb1 Rb1 Rb1 86.726(6) 2_674 2_684 ?
Rb1 Rb1 Rb1 83.789(6) 2_674 2_675 ?
Rb1 Rb1 Rb1 146.58(2) 2_674 2_685 ?
P1 Rb1 Sr1 178.09(2) 2_674 5_676 ?
P1 Rb1 Rb1 55.570(12) 2_674 2_684 ?
P1 Rb1 Rb1 93.241(18) 2_674 2_675 ?
P1 Rb1 Rb1 55.570(12) 2_674 2_674 ?
P1 Rb1 Rb1 93.241(18) 2_674 2_685 ?
S3 Rb1 Sr1 42.735(19) 5_676 5_676 ?
S3 Rb1 Rb1 117.980(17) 5_676 2_685 ?
S3 Rb1 Rb1 117.980(17) 5_676 2_675 ?
S3 Rb1 Rb1 94.648(18) 5_676 2_684 ?
S3 Rb1 Rb1 94.648(18) 5_676 2_674 ?
S3 Rb1 P1 135.35(3) 5_676 2_674 ?
S3 Rb1 S1 142.60(3) 5_676 2_675 ?
S2 Rb1 Sr1 148.633(14) 2_674 5_676 ?
S2 Rb1 Sr1 148.633(14) 8_765 5_676 ?
S2 Rb1 Rb1 63.053(17) 2_674 2_685 ?
S2 Rb1 Rb1 63.053(17) 8_765 2_675 ?
S2 Rb1 Rb1 87.589(17) 2_674 2_674 ?
S2 Rb1 Rb1 101.49(2) 8_765 2_685 ?
S2 Rb1 Rb1 46.023(15) 2_674 2_684 ?
S2 Rb1 Rb1 101.49(2) 2_674 2_675 ?
S2 Rb1 Rb1 87.589(17) 8_765 2_684 ?
S2 Rb1 Rb1 46.023(15) 8_765 2_674 ?
S2 Rb1 P1 32.193(14) 2_674 2_674 ?
S2 Rb1 P1 32.193(14) 8_765 2_674 ?
S2 Rb1 S3 140.50(2) 8_765 5_676 ?
S2 Rb1 S3 140.50(2) 2_674 5_676 ?
S2 Rb1 S2 56.72(2) 2_674 8_765 ?
S2 Rb1 S1 69.14(2) 8_765 2_675 ?
S2 Rb1 S1 69.14(2) 2_674 2_675 ?
S1 Rb1 Sr1 99.87(2) 2_675 5_676 ?
S1 Rb1 Sr1 79.099(17) 1_565 5_676 ?
S1 Rb1 Sr1 79.098(17) . 5_676 ?
S1 Rb1 Rb1 134.396(19) 1_565 2_674 ?
S1 Rb1 Rb1 55.637(19) . 2_675 ?
S1 Rb1 Rb1 140.21(2) . 2_685 ?
S1 Rb1 Rb1 50.709(18) . 2_674 ?
S1 Rb1 Rb1 55.637(19) 1_565 2_685 ?
S1 Rb1 Rb1 44.763(6) 2_675 2_685 ?
S1 Rb1 Rb1 134.396(19) . 2_684 ?
S1 Rb1 Rb1 111.987(16) 2_675 2_674 ?
S1 Rb1 Rb1 111.987(16) 2_675 2_684 ?
S1 Rb1 Rb1 50.709(18) 1_565 2_684 ?
S1 Rb1 Rb1 44.763(6) 2_675 2_675 ?
S1 Rb1 Rb1 140.21(2) 1_565 2_675 ?
S1 Rb1 P1 100.606(18) . 2_674 ?
S1 Rb1 P1 100.605(18) 1_565 2_674 ?
S1 Rb1 P1 82.04(2) 2_675 2_674 ?
S1 Rb1 S3 76.118(19) . 5_676 ?
S1 Rb1 S3 76.119(18) 1_565 5_676 ?
S1 Rb1 S2 130.86(2) . 2_674 ?
S1 Rb1 S2 74.46(2) . 8_765 ?
S1 Rb1 S2 74.46(2) 1_565 2_674 ?
S1 Rb1 S2 130.86(2) 1_565 8_765 ?
S1 Rb1 S1 100.31(2) 1_565 2_675 ?
S1 Rb1 S1 152.15(4) 1_565 . ?
S1 Rb1 S1 100.31(2) . 2_675 ?
Sr1 P1 Rb1 84.89(2) 1_556 2_675 ?
P1 P1 Sr1 0(10) 7_575 1_556 ?
P1 P1 Rb1 0(10) 7_575 2_675 ?
P1 P1 S3 0(10) 7_575 . ?
P1 P1 S2 0(10) 7_575 7_575 ?
P1 P1 S2 0(10) 7_575 . ?
P1 P1 S1 0(10) 7_575 . ?
S3 P1 Sr1 79.01(4) . 1_556 ?
S3 P1 Rb1 163.90(5) . 2_675 ?
S2 P1 Sr1 63.55(3) . 1_556 ?
S2 P1 Sr1 63.55(3) 7_575 1_556 ?
S2 P1 Rb1 64.48(3) 7_575 2_675 ?
S2 P1 Rb1 64.48(3) . 2_675 ?
S2 P1 S3 107.49(4) 7_575 . ?
S2 P1 S3 107.49(4) . . ?
S2 P1 S2 107.15(6) 7_575 . ?
S1 P1 Sr1 168.10(5) . 1_556 ?
S1 P1 Rb1 83.21(4) . 2_675 ?
S1 P1 S3 112.89(6) . . ?
S1 P1 S2 110.78(4) . 7_575 ?
S1 P1 S2 110.78(4) . . ?
Sr1 S3 Sr1 104.107(18) . 5_676 ?
Sr1 S3 Sr1 155.97(3) . 1_556 ?
Sr1 S3 Sr1 75.970(18) 5_666 1_556 ?
Sr1 S3 Sr1 151.22(4) 5_676 5_666 ?
Sr1 S3 Sr1 104.107(18) . 5_666 ?
Sr1 S3 Sr1 75.970(18) 5_676 1_556 ?
Sr1 S3 Rb1 86.26(3) . 5_676 ?
Rb1 S3 Sr1 117.77(3) 5_676 1_556 ?
Rb1 S3 Sr1 93.695(18) 5_676 5_666 ?
Rb1 S3 Sr1 93.695(18) 5_676 5_676 ?
P1 S3 Sr1 87.58(2) . 5_666 ?
P1 S3 Sr1 87.58(2) . 5_676 ?
P1 S3 Sr1 67.48(4) 7_575 1_556 ?
P1 S3 Sr1 87.58(2) 7_575 5_676 ?
P1 S3 Sr1 87.58(2) 7_575 5_666 ?
P1 S3 Sr1 67.48(4) . 1_556 ?
P1 S3 Sr1 88.49(4) 7_575 . ?
P1 S3 Sr1 88.49(4) . . ?
P1 S3 Rb1 174.76(6) 7_575 5_676 ?
P1 S3 Rb1 174.76(6) . 5_676 ?
P1 S3 P1 0.0 7_575 . ?
Sr1 S2 Sr1 90.46(2) 5_666 1_556 ?
Sr1 S2 Rb1 84.825(19) 5_666 1_545 ?
Sr1 S2 Rb1 173.17(3) 5_666 2_675 ?
Sr1 S2 Rb1 171.42(3) 1_556 1_545 ?
Sr1 S2 Rb1 96.06(2) 1_556 2_675 ?
Rb1 S2 Rb1 88.959(18) 2_675 1_545 ?
P1 S2 Sr1 80.55(3) . 1_556 ?
P1 S2 Sr1 80.55(3) 7_575 1_556 ?
P1 S2 Sr1 99.82(4) 7_575 5_666 ?
P1 S2 Sr1 99.82(4) . 5_666 ?
P1 S2 Rb1 93.18(4) . 1_545 ?
P1 S2 Rb1 93.18(4) 7_575 1_545 ?
P1 S2 Rb1 83.32(3) . 2_675 ?
P1 S2 Rb1 83.32(3) 7_575 2_675 ?
P1 S2 P1 0.00(7) 7_575 . ?
Sr1 S1 Rb1 102.896(19) . . ?
Sr1 S1 Rb1 91.37(3) . 2_674 ?
Sr1 S1 Rb1 102.896(19) . 1_545 ?
Rb1 S1 Rb1 84.527(18) . 2_674 ?
Rb1 S1 Rb1 84.527(18) 1_545 2_674 ?
Rb1 S1 Rb1 152.15(4) . 1_545 ?
P1 S1 Sr1 89.79(4) 7_575 . ?
P1 S1 Sr1 89.79(4) . . ?
P1 S1 Rb1 95.21(2) . . ?
P1 S1 Rb1 95.21(2) 7_575 1_545 ?
P1 S1 Rb1 178.84(5) 7_575 2_674 ?
P1 S1 Rb1 95.21(2) . 1_545 ?
P1 S1 Rb1 95.21(2) 7_575 . ?
P1 S1 Rb1 178.84(5) . 2_674 ?
P1 S1 P1 0.00(4) 7_575 . ?
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
Sr1 Sr1 4.3710(5) 5_665 ?
Sr1 Sr1 4.3710(5) 5_675 ?
Sr1 P1 3.4263(10) 1_554 ?
Sr1 S3 3.0164(11) . ?
Sr1 S3 3.6412(11) 1_554 ?
Sr1 S3 3.4569(3) 5_666 ?
Sr1 S3 3.4569(3) 5_676 ?
Sr1 S2 3.1099(8) 1_554 ?
Sr1 S2 3.0467(8) 5_666 ?
Sr1 S2 3.0467(8) 3_656 ?
Sr1 S2 3.1099(8) 7_574 ?
Sr1 S1 2.9868(11) . ?
Rb1 Rb1 4.8767(3) 2_684 ?
Rb1 Rb1 4.8768(3) 2_685 ?
Rb1 Rb1 4.8767(3) 2_674 ?
Rb1 Rb1 4.8768(3) 2_675 ?
Rb1 P1 3.7970(11) 2_674 ?
Rb1 S3 3.4544(11) 5_676 ?
Rb1 S2 3.4501(8) 2_674 ?
Rb1 S2 3.4501(8) 8_765 ?
Rb1 S1 3.4499(3) . ?
Rb1 S1 3.4498(3) 1_565 ?
Rb1 S1 3.7916(11) 2_675 ?
P1 P1 0.000(3) 7_575 ?
P1 S3 2.0481(14) . ?
P1 S2 2.0368(9) . ?
P1 S2 2.0368(9) 7_575 ?
P1 S1 2.0227(14) . ?
