#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:48:09 +0200 (Fri, 07 Oct 2022) $
#$Revision: 278481 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022680
loop_
_publ_author_name
'Yoshiasa, Akira'
'Kitahara, Ginga'
'Tokuda, Makoto'
'Ishimaru, Satoko'
'Ono, Shin-ichiro'
'Terai, Kunihisa'
'Nakatsuka, Akihiko'
'Sugiyama, Kazumasa'
_publ_section_title
;
Single-crystal structure refinements and Debye temperatures of Ir2S3
kashinite and Rh2S3 bowieite
;
_journal_coeditor_code EP3024
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi 10.1107/S2053229622009603
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac 'Rh2 S3'
_chemical_formula_moiety 'Rh2 S3'
_chemical_formula_sum 'Rh2 S3'
_chemical_formula_weight 302.00
_chemical_name_systematic
;
Dirhodium trisulfide
;
_space_group_IT_number 60
_space_group_name_Hall '-P 2n 2ab'
_space_group_name_H-M_alt 'P b c n'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4672(3)
_cell_length_b 5.98537(18)
_cell_length_c 6.13921(19)
_cell_measurement_reflns_used 6842
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 45.0370
_cell_measurement_theta_min 4.8040
_cell_volume 311.131(17)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and
VESTA (Momma & Izumi, 2011).
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
XtaLAB Synergy, single source at offset/far, HyPix6000
;
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0460
_diffrn_reflns_av_sigmaI/netI 0.0174
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 14229
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 40.990
_diffrn_reflns_theta_min 4.170
_exptl_absorpt_coefficient_mu 12.343
_exptl_absorpt_correction_T_max 0.822
_exptl_absorpt_correction_T_min 0.777
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour silver
_exptl_crystal_density_diffrn 6.447
_exptl_crystal_description block
_exptl_crystal_F_000 552
_exptl_crystal_size_max 0.029
_exptl_crystal_size_mid 0.024
_exptl_crystal_size_min 0.022
_refine_diff_density_max 1.109
_refine_diff_density_min -2.751
_refine_ls_extinction_coef 0.0400(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.140
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 25
_refine_ls_number_reflns 1025
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.140
_refine_ls_R_factor_all 0.0210
_refine_ls_R_factor_gt 0.0176
_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/[\s^2^(Fo^2^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0440
_refine_ls_wR_factor_ref 0.0451
_reflns_number_gt 893
_reflns_number_total 1025
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ep3024sup1.cif
_cod_data_source_block II
_cod_original_cell_volume 311.131(16)
_cod_database_code 2022680
_shelx_hkl_file
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-6 -10 -3 3.37503 2.50495 6
6 -10 3 2.91805 2.56822 11
6 -10 -3 1.37620 2.65354 11
-6 -10 -3 2.14873 2.80474 20
-6 -10 3 1.22999 2.90437 19
6 -10 3 1.02669 2.28632 19
6 10 -3 3.98797 3.46974 3
-6 10 -3 3.77426 2.97066 3
6 10 3 2.73528 2.84812 16
6 10 3 2.63846 2.93691 3
-6 10 3 5.06975 4.11226 3
-7 -10 -3 2.25365 2.34568 6
-7 -10 -3-1.28938 2.48495 23
7 -10 3-1.43127 2.75837 11
7 -10 -3-5.60389 2.69998 11
-7 -10 -3-1.10661 2.46263 20
7 -10 3 1.87266 2.32966 19
7 10 -3-2.41117 2.99950 3
-7 10 -3 1.13810 2.68631 3
-7 10 -3 2.48830 2.93660 17
7 10 3-1.26939 2.99617 16
-7 -10 -3-1.33811 3.49167 15
7 10 3-1.19346 2.30011 3
-7 10 3-1.14577 2.54977 3
-7 10 -3 2.59145 3.05833 26
-8 -10 -3-1.11765 2.48706 6
-8 -10 -3 1.28743 2.48104 23
8 -10 3 1.38186 2.66303 11
8 -10 -3 1.40174 3.97624 11
-8 -10 -3-1.12269 2.64982 20
-8 10 -3-1.26195 2.62678 17
-8 -10 -3 1.30506 2.29590 15
-8 -10 3 1.14355 2.54468 15
-8 10 -3-1.27678 2.65767 26
-8 10 3-1.82976 2.27615 26
0 10 4 523.683 29.4690 3
0 -10 4 530.509 25.6670 22
0 -10 -4 504.511 25.7016 15
0 10 -4 471.436 28.6022 3
1 10 4 151.859 13.8650 3
1 -10 -4 160.183 11.4419 11
1 -10 4 156.549 11.0248 22
-1 -10 4 152.265 11.7359 22
-1 -10 4 139.982 12.3346 19
1 -10 4 129.606 11.8413 19
-1 10 4 138.661 12.8810 16
1 10 4 137.869 12.9689 16
-1 -10 -4 166.515 12.4550 15
1 -10 -4 142.753 10.9359 15
1 10 -4 121.663 12.6130 3
2 10 4 36.7268 7.13904 3
-2 10 4 28.2032 6.32222 3
-2 -10 4 23.0925 4.68153 22
2 -10 -4 20.4614 4.60363 11
-2 -10 4 27.6964 5.43429 19
2 -10 4 16.5655 4.42245 19
2 10 -4 15.8356 4.87283 3
-2 10 -4 18.5435 5.05854 3
-2 10 4 14.3048 4.41144 16
2 10 4 10.7906 4.25582 16
-2 -10 -4 19.0807 4.25060 15
2 -10 -4 20.6348 3.82707 15
3 10 4 247.521 18.0732 3
-3 10 4 222.692 16.8124 3
3 -10 -4 211.172 14.8650 11
-3 -10 4 231.370 15.8867 22
-3 -10 4 224.944 16.0502 19
3 -10 4 239.652 16.1262 19
-3 10 4 224.244 16.3756 16
3 10 4 225.461 17.1057 16
-3 -10 -4 204.949 15.3167 15
3 10 -4 203.338 16.6095 3
-3 10 -4 209.851 16.5471 3
4 10 4 158.506 14.2235 3
-4 10 4 201.073 15.1824 3
4 -10 -4 153.384 12.7715 11
-4 -10 4 158.973 13.2053 22
-4 -10 4 167.435 13.5675 19
4 -10 4 146.368 12.5455 19
-4 10 -4 165.001 12.3911 17
4 10 4 191.345 15.2621 16
-4 -10 -4 187.472 14.3134 15
4 10 -4 205.201 15.7256 3
-4 10 -4 183.296 14.7985 3
-4 -10 -4 188.836 13.8184 6
-5 -10 -4 33.6157 5.65470 6
-5 -10 4 28.8177 5.61690 22
5 -10 -4 20.0353 4.90346 11
-5 -10 -4 22.8235 4.21603 20
-5 -10 4 23.7739 5.09379 19
5 -10 4 20.6126 4.49790 19
5 10 -4 24.1770 5.43550 3
-5 10 -4 25.6571 5.78641 3
-5 10 -4 30.1167 5.18984 17
5 10 4 17.4883 4.66741 16
-5 -10 -4 25.0817 5.36611 15
5 10 4 29.6753 6.25031 3
-5 10 4 31.2918 5.92634 3
-6 -10 -4 5.99241 3.53262 6
-6 -10 -4 6.08204 3.17915 23
-6 -10 4 5.32519 3.14736 22
6 -10 -4 2.59710 2.50899 11
-6 -10 -4 0.96012 2.14414 20
-6 -10 4 7.19930 3.13610 19
6 10 -4 5.26958 2.93710 3
-6 10 -4 7.46505 3.10066 3
6 -10 4 7.52605 3.05517 19
-6 10 -4 4.69295 3.20259 17
6 10 4 13.8251 4.61816 16
-6 -10 -4 11.9662 4.56313 15
6 10 4 10.4548 4.24304 3
-6 10 4 3.76301 2.96604 3
-6 10 -4 2.52587 2.81615 26
-7 10 4 189.609 13.8814 3
-7 -10 -4 193.894 14.3707 23
7 -10 -4 197.351 15.2323 11
-7 -10 -4 205.569 13.6704 20
-7 -10 4 213.832 14.4334 19
7 -10 4 192.437 13.1549 19
-7 10 -4 201.901 14.6745 17
7 10 4 192.298 14.8057 16
-7 10 -4 179.083 13.5316 3
-7 10 -4 185.849 14.2609 26
-7 -10 -4 174.712 13.6711 6
0 10 5 3.23033 3.81272 3
0 -10 5 3.09391 2.43500 24
0 -10 5 1.02889 2.14268 22
0 -10 5 3.96683 3.12157 19
0 10 -5 1.59416 3.54801 3
0 10 5 1.50232 3.12782 16
0 -10 -5 1.96644 2.32156 15
1 10 5 6.44787 3.80973 3
-1 -10 5 9.97535 3.38303 22
1 -10 5 1.87620 1.96268 22
-1 -10 5 7.94206 3.29910 19
1 10 -5 14.3642 4.53165 3
-1 10 5 11.6956 4.60493 16
1 -10 -5 9.74227 3.34751 15
-1 -10 -5 2.13899 2.23495 15
2 10 5 3.17765 3.06185 3
-2 10 5 3.12076 3.47222 3
-2 -10 5-1.17170 2.43893 22
-2 -10 5-1.31624 2.31555 19
2 -10 5 3.88225 2.69367 19
2 10 -5 1.57891 3.28654 3
-2 10 -5-1.54118 2.97003 3
-2 10 5-2.81721 3.13449 16
2 10 5 1.54034 3.20626 16
-2 -10 -5 1.14351 2.38025 15
3 10 5 1.54750 2.72373 3
-3 10 5-1.50718 2.65283 3
-3 -10 5 1.22699 2.55545 22
3 -10 -5 4.98327 2.48107 11
-3 -10 5 5.18000 3.38017 19
3 10 -5 4.61550 2.96611 3
-3 10 -5 5.94217 3.69687 3
3 -10 5 7.59908 3.15212 19
-3 10 5 4.03163 3.34452 16
3 10 5 1.53326 3.19268 16
-3 -10 -5-1.20424 2.12026 15
-4 -10 -5 2.50389 3.26687 6
4 10 5-1.48160 3.29705 3
-4 10 5 1.43236 2.98164 3
-4 -10 -5-1.06543 2.65086 23
-4 -10 5-1.26758 2.63867 22
4 -10 -5-1.07847 2.24508 11
4 10 -5 1.48100 2.85423 3
-4 10 -5 1.41584 2.94725 3
-4 -10 5-2.52089 3.28905 19
4 -10 5-1.22470 2.89072 19
-4 10 5 5.05955 3.44740 16
4 10 5 1.50479 3.13239 16
-5 -10 -5 13.7242 4.17503 6
-5 -10 -5 4.40157 2.30960 23
-5 -10 5 10.3538 4.20867 22
5 -10 -5 8.01108 3.72416 11
5 10 -5 15.3356 4.91411 3
-5 10 -5 11.9060 4.17363 3
-5 -10 5 4.84485 3.44852 19
5 -10 5 10.5342 3.80833 19
-5 10 -5 7.43748 3.25100 17
5 10 5 8.71370 4.13024 16
-5 10 -5 9.48759 3.62576 26
5 10 5 6.96956 3.64922 3
-5 10 5 12.0648 3.95727 3
6 10 -5 1.28248 3.19075 3
-6 -10 5 1.14042 2.69174 19
-6 10 -5 1.11422 2.62991 17
6 10 5-1.37476 2.86168 16
-6 10 -5 1.18763 2.28882 26
6 10 5 3.83820 3.18309 3
0 -10 6 36.6642 5.86380 24
0 10 6 39.7807 7.17118 3
0 -10 6 31.1941 5.23206 22
0 10 -6 26.6296 5.88966 3
0 -10 6 37.9583 6.44758 19
0 10 6 26.5089 5.55062 16
1 -10 6 66.8007 7.84319 24
1 10 6 66.6362 9.43835 3
1 -10 6 76.2937 7.70853 22
-1 -10 6 76.8107 8.23815 22
1 10 -6 68.7846 9.39088 3
-1 -10 6 71.6564 8.82880 19
1 -10 6 80.8268 9.24124 19
-1 10 6 76.9935 9.19345 16
2 10 6 7.80237 3.47537 3
-2 10 6 6.13458 3.62256 3
-2 -10 6 7.03033 3.19655 22
2 10 -6 3.08738 3.43805 3
-2 10 -6 3.01378 3.13988 3
-2 -10 6 6.42603 3.35656 19
-2 10 6-1.36574 2.63582 16
2 10 6 4.53698 3.57229 16
3 10 6 296.196 19.6133 3
-3 10 6 260.899 18.5642 3
-3 -10 6 242.452 17.0409 22
-3 -10 6 268.901 17.6640 19
3 -10 6 297.915 18.2214 19
-3 10 6 245.204 17.4339 16
3 10 6 242.089 18.2792 16
3 10 -6 274.845 19.1950 3
-3 10 -6 290.121 19.1769 3
-3 10 -6 263.831 16.4780 26
0 -11 0-1.56777 3.90066 1
0 -11 0-1.20817 2.51518 19
0 11 0 1.62537 3.38350 3
-1 -11 0 6.22425 2.94474 19
1 -11 0 3.47155 2.41678 19
1 -11 0 7.76799 3.46275 1
1 11 0 8.12535 4.24492 3
2 -11 0-1.31581 2.31479 11
2 -11 0 1.09529 2.27986 19
-2 -11 0 3.08512 2.71368 1
2 -11 0-1.52352 3.17123 1
2 11 0 4.80424 3.77969 3
-2 11 0-3.13870 4.09494 3
3 -11 0 6.79467 3.54811 11
3 -11 0 4.08730 2.54528 19
-3 -11 0 1.50014 2.89365 1
3 -11 0 7.38228 3.28786 1
3 11 0 9.35888 4.25288 3
-3 11 0 1.51478 2.92184 3
4 -11 0 1.39477 2.90344 11
4 -11 0-0.93533 2.54935 19
4 11 0-1.49485 3.71918 3
-4 11 0-1.44131 4.08860 3
-4 -11 0-1.43345 3.18996 1
4 -11 0-1.40786 3.67371 1
5 -11 0 15.6122 4.90806 11
5 11 0 21.1193 5.57440 3
-5 11 0 17.5758 4.67925 3
-5 -11 0 17.2639 4.59775 15
-5 -11 0 14.7900 4.65398 1
5 -11 0 25.1038 5.53660 1
-6 -11 0-4.92853 4.44327 1
6 -11 0-1.21412 4.27287 1
6 -11 0-1.42363 2.96493 11
6 11 0-5.17365 4.88111 3
-6 11 0-3.71702 4.36042 3
-6 -11 0-1.30146 2.05016 15
0 -11 1 1.25059 2.41011 19
0 11 -1 1.62754 3.13650 3
0 11 1-1.63008 3.14141 3
0 -11 -1-1.56230 2.74847 1
0 -11 1 6.26855 3.69883 1
1 -11 -1 3.57075 2.96140 11
-1 -11 1-1.27816 2.84440 19
1 -11 1 1.20896 2.33004 19
1 11 -1 1.62687 3.13534 3
-1 -11 -1-1.25069 2.20048 15
1 11 1 1.62765 3.62207 3
1 -11 -1 1.54875 2.98480 1
1 -11 1 1.55361 3.23405 1
2 11 1 566.634 31.0865 3
-2 11 1 573.006 30.6873 3
2 -11 -1 571.265 28.7258 11
-2 -11 1 520.441 29.7134 1
2 -11 1 526.791 29.8786 1
-2 -11 1 582.730 29.2403 19
2 -11 1 561.225 27.9438 19
-2 -11 -1 536.282 30.0445 1
2 -11 -1 594.874 30.7150 1
-2 -11 -1 460.762 27.4570 15
2 11 -1 578.314 31.2046 3
-2 11 -1 482.816 29.2115 3
3 -11 -1 1.46767 3.05531 1
-3 -11 1 2.99287 3.33022 1
3 -11 1 4.42554 3.07094 1
3 -11 1 4.20458 3.11905 11
3 -11 -1-1.30300 2.29268 11
3 -11 1 3.28713 3.10844 19
3 11 -1 4.68372 3.68513 3
-3 11 -1-1.51339 2.91681 3
-3 -11 -1-1.31594 2.31544 15
3 11 1-1.55750 3.24226 3
-3 11 1 4.54340 3.37034 3
-3 -11 -1 1.49063 2.62269 1
4 -11 1 48.4864 7.73371 11
4 -11 -1 43.1405 6.68246 11
-4 -11 -1 34.2325 6.59264 1
-4 -11 1 34.3954 6.22690 1
4 -11 -1 29.4383 6.29392 1
4 -11 1 39.4400 6.88081 1
4 -11 1 50.8775 6.30229 19
4 11 -1 41.7973 7.37012 3
-4 11 -1 33.0461 6.54181 3
4 11 1 43.1502 7.25329 3
-4 11 1 45.9799 7.54036 3
-4 -11 -1 37.1547 6.49865 15
5 -11 1 15.8289 4.57762 11
5 -11 -1 31.7195 5.88110 11
5 -11 1 20.3017 4.03244 19
-5 -11 1 17.5110 4.78632 1
5 -11 1 14.5399 4.33962 1
-5 -11 -1 29.3755 5.79259 1
5 -11 -1 31.5632 5.89110 1
5 11 -1 15.4580 5.22866 3
-5 11 -1 6.73333 3.87818 3
5 11 1 22.3965 5.76132 3
-5 11 1 28.2780 5.74417 3
6 -11 -1 315.916 19.5981 11
-6 -11 1 288.750 18.2700 1
6 -11 1 289.654 18.3091 1
-6 -11 -1 314.927 19.2236 15
-6 -11 1 261.315 17.8394 15
-6 -11 -1 256.581 17.5703 1
6 -11 -1 243.072 17.0504 1
6 11 -1 272.571 18.1934 3
-6 11 -1 270.016 17.8156 3
6 11 1 228.877 17.0925 3
-6 11 1 309.704 18.5505 3
0 -11 2 2.55669 2.66094 19
0 -11 -2 1.55356 2.44454 1
0 11 -2 1.61539 3.36249 3
0 -11 -2-2.29300 2.85240 15
0 11 2 1.62867 3.13866 3
1 -11 -2 12.0776 3.79851 11
-1 -11 2 22.0645 4.81565 19
1 -11 2 17.4436 4.82837 19
1 11 -2 8.07594 4.94701 3
1 -11 -2 10.7756 4.39533 1
-1 -11 -2 10.8663 3.58936 15
1 -11 -2 22.5639 4.80814 15
1 11 2 16.2605 5.45064 3
-2 -11 -2 6.23724 2.71883 6
2 -11 -2 3.50462 2.60353 11
2 -11 2 4.80769 3.13951 19
2 11 -2 3.19191 3.55430 3
-2 11 -2 3.11895 3.24928 3
-2 -11 -2 1.52538 3.79771 1
2 -11 -2 3.01479 3.56070 1
-2 -11 -2 3.76846 3.12850 15
2 -11 -2 5.93701 3.11726 15
2 11 2 6.40974 4.18375 3
-2 11 2 3.14570 3.71507 3
-3 -11 -2 1.79613 2.12381 6
3 -11 -2 6.15398 3.21430 11
-3 -11 2 7.84947 3.56791 19
3 -11 2 8.02207 3.12611 19
3 11 -2 6.21818 3.67148 3
-3 11 -2 1.50422 2.64958 3
-3 -11 -2 3.87414 3.52197 15
3 -11 -2 8.90205 2.89073 15
3 11 2 3.11256 3.24216 3
-3 11 2-1.51417 2.38624 3
-3 -11 -2 5.92534 3.86757 1
3 -11 -2 2.91609 2.81297 1
-4 -11 -2 1.80605 2.00990 6
4 -11 -2 5.12652 3.49314 11
-4 -11 2 2.58294 2.87415 19
4 -11 2-1.07573 2.67665 19
-4 -11 -2 1.41430 2.94419 1
4 11 -2 1.48594 3.09329 3
-4 11 -2 4.27852 4.04575 3
4 -11 -2 1.39182 2.89742 1
-4 -11 -2 3.93205 3.26111 15
4 11 2-1.48330 2.60977 3
-4 11 2 1.43354 2.98424 3
-5 -11 2-1.33757 2.57765 1
5 -11 2-1.31069 2.91660 1
-5 -11 -2 1.32116 3.28691 1
5 -11 -2 3.95136 3.10870 11
5 -11 -2-1.30551 2.51588 1
-5 -11 -2-1.06459 2.64860 20
5 -11 2 2.97504 2.34060 19
5 11 -2 1.39282 2.89918 3
-5 11 -2-1.33030 2.56365 3
-5 -11 -2 1.31642 2.92935 15
5 11 2-1.38656 3.27259 3
-5 11 2-1.33502 3.32139 3
0 -11 -3-1.54063 3.20736 1
0 -11 3-1.29256 2.69110 19
0 11 -3-1.60165 2.81822 3
0 -11 -3-1.08368 2.25643 15
0 11 3-3.24473 3.12700 3
1 -11 -3 60.0147 6.77173 11
1 -11 3 48.1425 6.92996 19
1 11 -3 54.4872 8.27602 3
1 11 3 43.1751 7.60069 16
1 -11 -3 53.4354 7.99455 1
-1 -11 -3 48.5898 6.75041 15
1 -11 -3 46.0209 6.31429 15
1 11 3 77.7252 9.78907 3
2 11 3 180.175 15.4317 3
-2 11 3 206.395 16.1511 3
2 -11 -3 208.704 13.9438 11
-2 -11 3 145.683 13.2982 19
2 -11 3 212.694 14.7737 19
2 11 3 200.066 15.7988 16
-2 -11 -3 180.808 13.9484 15
2 -11 -3 175.448 12.2381 15
-2 -11 -3 184.278 15.1878 1
2 -11 -3 174.769 14.7721 1
2 11 -3 188.235 15.6801 3
-2 11 -3 185.235 15.4140 3
-2 -11 -3 179.663 13.0171 6
-3 -11 -3 1.01074 2.51462 6
3 -11 -3 2.27131 2.52710 11
-3 -11 3 1.30209 2.50927 19
3 -11 3-3.53996 2.78502 19
3 -11 -3-1.44381 2.78237 1
3 11 -3 1.53594 2.95993 3
-3 11 -3-1.48375 3.08845 3
3 11 3 3.02935 2.91894 16
-3 -11 -3 2.92637 3.25593 1
-3 -11 -3 1.25510 2.41871 15
3 11 3-1.54519 3.64699 3
-3 11 3-1.50399 3.34673 3
-4 -11 -3 55.6538 6.93943 6
4 -11 -3 72.7585 8.25923 11
-4 -11 3 58.8182 7.63651 19
4 -11 3 70.3369 8.02055 19
4 11 -3 67.6233 8.97783 3
-4 11 -3 71.8271 9.04500 3
4 11 3 85.1263 10.0179 16
-4 -11 -3 69.2368 8.41520 15
4 11 3 63.3488 9.07009 3
-4 11 3 89.6833 10.0509 3
0 11 -4-4.73798 2.77886 3
0 -11 -4-1.00957 2.51225 15
0 11 4 1.59850 3.32773 3
-1 -11 4-1.29984 2.28668 19
1 -11 4-2.54297 2.82935 19
1 11 -4 1.57873 3.51305 3
-1 11 4 1.46311 2.57390 16
1 11 4-1.51808 2.92551 16
1 -11 -4 7.32947 2.79164 15
-1 -11 -4 1.08800 2.83895 15
1 11 4 1.59473 3.31946 3
-2 -11 4 1.29687 2.70134 19
2 -11 4 3.71731 2.75914 19
2 11 -4 3.10552 3.45673 3
-2 11 -4 6.05803 3.15409 3
2 11 4 1.51619 2.92360 16
-2 -11 -4 3.45569 2.39981 15
2 11 4 1.56652 2.75767 3
-2 11 4 3.07481 3.42258 3
-3 -11 -4 17.4886 4.07663 6
3 -11 -4 23.3418 4.48469 11
-3 -11 4 15.3522 4.31109 19
3 -11 4 15.5194 4.02844 19
3 11 -4 10.5479 4.14908 3
-3 11 -4 11.6370 4.61574 3
3 11 4 23.9007 5.54398 16
-3 -11 -4 16.8029 4.46828 15
3 11 4 33.3180 6.33242 3
-3 11 4 13.2682 4.67699 3
0 0 0 0.00 0.00 0
TITL Rh2S3_001 in Pbcn
REM Pbcn (#60, found as Pbna in cab setting)
CELL 0.71073 8.467198 5.985370 6.139212 90.0000 90.0000 90.0000
ZERR 4.00 0.000264 0.000177 0.000188 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y+1/2, z+1/2
SYMM -x, y,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC S Rh
UNIT 12.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 80869
_shelx_res_file
;
TITL Rh2S3_001_synergy in Pbcn #60
rh2s3_001_synergy.res
created by SHELXL-2018/3 at 13:27:58 on 07-Jun-2022
REM reset to Pbcn #60
CELL 0.71073 8.467198 5.98537 6.139212 90 90 90
ZERR 4 0.000264 0.000177 0.000188 0 0 0
LATT 1
SYMM 0.5-X,0.5-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,+Y,0.5-Z
SFAC S Rh
UNIT 12 8
L.S. 4
PLAN 5
SIZE 0.029 0.024 0.022
TEMP 21
CONF
MORE -1
fmap 2
acta
OMIT -2 82
REM
REM
REM
WGHT 0.020800 0.198300
EXTI 0.040000
FVAR 0.23890
RH1 2 0.106396 0.251300 0.033459 11.00000 0.00369 0.00356 =
0.00372 0.00005 -0.00013 -0.00002
S1 1 0.151659 0.390985 0.393068 11.00000 0.00448 0.00453 =
0.00502 -0.00032 -0.00027 0.00015
S2 1 0.000000 0.952139 0.250000 10.50000 0.00530 0.00429 =
0.00460 0.00000 -0.00040 0.00000
HKLF 4
REM Rh2S3_001_synergy in Pbcn #60
REM wR2 = 0.0451, GooF = S = 1.140, Restrained GooF = 1.140 for all data
REM R1 = 0.0176 for 893 Fo > 4sig(Fo) and 0.0210 for all 1025 data
REM 25 parameters refined using 0 restraints
END
WGHT 0.0208 0.1981
REM Highest difference peak 1.109, deepest hole -2.751, 1-sigma level 0.405
Q1 1 0.0919 0.3679 0.0565 11.00000 0.05 1.11
Q2 1 0.1264 0.1214 0.0220 11.00000 0.05 1.08
Q3 1 0.1056 0.5135 0.5391 11.00000 0.05 0.98
Q4 1 0.1320 0.0373 0.0016 11.00000 0.05 0.95
Q5 1 0.0261 1.0263 0.4802 11.00000 0.05 0.94
;
_shelx_res_checksum 45932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.10640(2) 0.25130(2) 0.03346(2) 0.00365(5) Uani d 1 . .
S S1 0.15166(5) 0.39098(6) 0.39307(6) 0.00468(7) Uani d 1 . .
S S2 0.000000 0.95214(9) 0.250000 0.00473(9) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh1 0.00369(7) 0.00356(7) 0.00372(7) -0.00002(3) -0.00013(3) 0.00005(3)
S1 0.00448(14) 0.00453(14) 0.00502(14) 0.00015(11) -0.00027(11) -0.00032(11)
S2 0.00530(19) 0.00429(19) 0.00460(19) 0.000 -0.00040(15) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Rh1 S1 8_565 2_554 93.041(12) ?
S1 Rh1 S1 2_554 . 108.750(11) ?
S1 Rh1 S1 8_565 4 84.194(14) ?
S1 Rh1 S1 4 . 81.345(16) ?
S1 Rh1 S1 8_565 . 89.651(9) ?
S1 Rh1 S1 2_554 4 169.564(8) ?
S1 Rh1 S2 . 1_545 79.051(12) ?
S1 Rh1 S2 4 1_545 79.228(12) ?
S1 Rh1 S2 2_554 1_545 104.843(13) ?
S1 Rh1 S2 8_565 1_545 161.128(14) ?
S2 Rh1 S1 5_565 . 160.625(13) ?
S2 Rh1 S1 5_565 4 88.276(12) ?
S2 Rh1 S1 5_565 8_565 105.609(15) ?
S2 Rh1 S1 5_565 2_554 82.767(11) ?
S2 Rh1 S2 5_565 1_545 82.977(6) ?
Rh1 S1 Rh1 4 . 84.556(13) ?
Rh1 S1 Rh1 8_566 4 95.806(14) ?
Rh1 S1 Rh1 2 4 126.529(17) ?
Rh1 S1 Rh1 8_566 2 109.574(16) ?
Rh1 S1 Rh1 2 . 110.312(15) ?
Rh1 S1 Rh1 8_566 . 129.325(18) ?
Rh1 S2 Rh1 5_565 8_566 116.29(2) ?
Rh1 S2 Rh1 4_565 1_565 83.775(18) ?
Rh1 S2 Rh1 5_565 4_565 131.573(9) ?
Rh1 S2 Rh1 8_566 1_565 131.573(9) ?
Rh1 S2 Rh1 8_566 4_565 97.023(5) ?
Rh1 S2 Rh1 5_565 1_565 97.023(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 S1 8_565 2.3396(4) ?
Rh1 S1 2_554 2.3801(4) ?
Rh1 S1 . 2.3916(4) ?
Rh1 S1 4 2.3826(4) ?
Rh1 S2 1_545 2.4052(4) ?
Rh1 S2 5_565 2.3071(3) ?
_cod_database_fobs_code 2022680