#------------------------------------------------------------------------------
#$Date: 2021-12-22 05:13:15 +0200 (Wed, 22 Dec 2021) $
#$Revision: 271579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243958.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_2243958
loop_
_publ_author_name
'Tokuda, Makoto'
'Yubuta, Kunio'
'Shishido, Toetsu'
'Sugiyama, Kazumasa'
_publ_section_title
;
Redetermination of the crystal structures of rare-earth trirhodium
diboride RERh~3~B~2~ (RE = Pr, Nd and Sm) from
single-crystal X-ray data
;
_journal_coeditor_code WM5627
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021013311
_journal_volume 78
_journal_year 2022
_chemical_compound_source 'synthesised by authors, see text'
_chemical_formula_iupac 'Pr Rh3 B2'
_chemical_formula_moiety 'Pr Rh3 B2'
_chemical_formula_sum 'B2 Pr Rh3'
_chemical_formula_weight 471.26
_chemical_name_systematic
;
Praseodymium trirhodium diboride
;
_space_group_crystal_system hexagonal
_space_group_IT_number 191
_space_group_name_Hall '-P 6 2'
_space_group_name_H-M_alt 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.4676(3)
_cell_length_b 5.4676(3)
_cell_length_c 3.10837(16)
_cell_measurement_reflns_used 623
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 39.8870
_cell_measurement_theta_min 4.2890
_cell_volume 80.474(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 298(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0174
_diffrn_reflns_av_unetI/netI 0.0096
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 5
_diffrn_reflns_limit_l_min -3
_diffrn_reflns_number 733
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 40.253
_diffrn_reflns_theta_min 4.304
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 29.433
_exptl_absorpt_correction_T_max 0.601
_exptl_absorpt_correction_T_min 0.423
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour metallic
_exptl_crystal_density_diffrn 9.724
_exptl_crystal_description block
_exptl_crystal_F_000 204
_exptl_crystal_size_max 0.046
_exptl_crystal_size_mid 0.028
_exptl_crystal_size_min 0.025
_refine_diff_density_max 1.795
_refine_diff_density_min -1.181
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.214
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 8
_refine_ls_number_reflns 131
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.214
_refine_ls_R_factor_all 0.0185
_refine_ls_R_factor_gt 0.0182
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0525
_refine_ls_wR_factor_ref 0.0526
_reflns_number_gt 126
_reflns_number_total 131
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5627sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 80.473(10)
_cod_original_formula_sum 'Pr Rh3 B2'
_cod_database_code 2243958
_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_hkl_file
;
0 0 -1 8410.45 80.4549 1
0 0 2 30806.3 203.558 5
0 0 3 1529.47 52.0121 1
0 0 3 1468.77 41.3436 3
0 0 4 9221.54 136.405 3
0 0 5 326.535 29.9115 3
1 -1 0 254.472 8.31105 2
1 -1 -1 14416.8 105.350 2
1 0 1 14162.4 115.230 3
1 -1 1 14392.8 106.352 2
-1 0 1 14331.6 106.943 4
0 -1 1 14403.3 107.975 5
-1 1 -1 13866.7 101.506 2
-1 1 1 14711.3 102.349 2
-1 0 1 14617.5 118.903 1
-1 1 -1 14300.4 117.081 1
-1 0 -1 14521.1 114.925 1
1 0 -1 14480.7 117.113 1
-1 1 -1 14351.3 114.691 3
-1 0 -1 14272.8 110.558 3
0 1 1 14336.7 117.293 4
0 1 -1 14365.7 105.316 5
0 -1 2 178.576 5.71548 2
-1 0 2 213.818 15.4568 1
-1 0 2 174.571 6.07267 2
0 -1 -2 176.150 5.34702 2
0 1 2 208.501 13.8662 4
-1 0 -2 160.318 5.20971 2
0 1 2 189.262 11.3512 3
-1 1 2 207.176 13.1713 4
0 -1 2 186.530 14.3691 1
1 0 2 208.680 12.3731 3
1 0 3 4716.13 78.8422 3
-1 0 3 4539.74 77.9736 3
-1 0 3 4464.92 57.9317 5
1 -1 3 4635.61 79.0591 3
0 -1 3 4303.44 90.1461 1
-1 1 3 4604.83 77.6691 3
0 1 3 4583.07 76.2211 3
-1 0 3 4428.50 88.9555 1
0 -1 4 94.8651 17.4757 1
1 0 4 100.300 15.3594 3
-1 0 4 109.542 15.2129 3
-1 1 4 91.8748 14.2863 3
0 1 4 90.6267 14.3064 3
0 1 5 1460.32 57.2603 3
-1 1 5 1435.30 57.1203 3
-1 0 5 1415.78 58.4470 3
-1 -1 0 814.190 17.2544 5
1 -2 0 805.014 18.0986 2
2 -1 -1 14882.1 118.473 1
1 -2 1 14716.4 115.948 2
-1 -1 1 15058.5 128.880 1
2 -1 1 14577.2 123.196 1
-2 1 -1 14495.8 118.615 2
1 -2 -1 14988.8 115.178 2
-2 1 -1 14526.6 117.589 1
-2 1 1 14758.9 119.520 2
1 1 2 420.240 17.0280 3
-2 1 -2 333.246 10.9229 2
-2 1 2 431.846 18.2738 4
1 -2 2 370.649 12.5445 2
2 -1 2 399.352 21.4880 1
-1 -1 2 377.378 20.5110 1
-2 1 -2 391.110 6.94688 5
-1 2 2 403.439 20.0285 4
-1 -1 2 383.304 17.0708 3
1 -2 -2 395.689 12.4067 2
-1 -1 2 426.508 17.2484 5
-2 1 2 369.006 12.5889 2
-1 -1 3 4939.66 69.2826 5
-1 2 3 5184.99 92.7941 4
2 -1 3 5179.26 101.681 1
-1 -1 3 5072.64 84.7657 3
-1 -1 3 4796.68 93.7214 1
-1 2 3 4987.00 81.0031 3
1 1 3 5318.41 83.4903 3
-1 2 4 213.353 19.9245 3
-1 -1 4 193.460 20.0334 3
1 1 4 215.800 20.7064 3
-1 -1 4 189.221 22.8784 1
-2 1 4 146.720 11.6651 5
-2 1 4 202.934 20.1759 3
-1 2 5 1555.33 58.0832 3
-2 1 5 1584.34 61.3687 3
-1 -1 5 1562.65 60.9724 3
0 2 0 50724.6 313.263 3
2 -2 0 50886.9 348.116 2
-2 0 -1 6448.64 64.2259 1
2 -2 1 6793.86 78.7551 1
2 -2 1 6448.34 70.1305 2
2 -2 -1 6832.45 71.2184 2
-2 0 1 6559.93 68.2256 1
0 -2 1 6570.25 63.2138 3
-2 2 2 24092.3 209.086 4
-2 2 -2 24098.6 173.506 5
0 2 2 24334.8 191.093 3
0 -2 2 24171.3 226.694 1
2 -2 2 23941.5 224.322 1
-2 0 2 24525.5 213.592 1
-2 0 2 23994.1 190.031 4
0 -2 2 23942.7 198.414 3
-2 0 3 1814.44 53.8701 1
2 -2 3 1823.10 59.8807 1
0 2 3 1820.28 45.7327 3
0 -2 3 1715.06 22.7736 2
-2 2 3 1856.66 52.1373 4
-2 0 3 1819.07 41.7127 5
0 -2 -3 1785.29 21.8901 2
0 -2 3 1731.50 56.0454 1
0 -2 3 1892.31 49.9492 3
0 2 4 7649.87 118.114 3
0 -2 4 7115.89 141.633 1
-2 2 4 7548.05 123.763 3
-2 0 4 7034.71 92.9588 5
2 -2 4 7455.38 145.443 1
0 -2 4 8018.33 128.244 3
0 2 5 485.770 34.7901 3
-2 2 5 452.189 33.6734 3
0 -2 5 418.633 39.1467 1
-2 -1 0 174.762 6.66135 4
-2 -1 0 183.761 10.4604 5
2 -3 0 169.132 10.2075 2
1 2 0 162.844 6.47926 4
3 -2 -1 9655.84 86.3598 1
2 -3 -1 9754.50 95.4314 2
-2 -1 -1 9473.84 81.8621 3
2 -3 1 9405.74 94.9958 2
-2 -1 -1 9524.14 84.0704 5
-2 -1 1 9993.99 100.409 1
3 -1 -1 9473.37 84.4365 1
-3 1 -1 8872.96 80.2365 1
-1 -2 1 9449.10 81.6323 3
1 2 1 9349.34 94.8676 4
3 -2 1 9733.40 94.2003 1
3 -2 2 135.372 13.2875 1
-1 -2 2 150.648 14.9817 1
2 -3 2 148.960 15.2755 1
-2 -1 2 135.647 12.8205 1
1 -3 2 128.781 9.21582 2
-2 -1 2 147.250 12.2806 5
-1 3 2 130.765 12.8370 4
-3 1 2 134.329 10.5338 4
-1 -2 2 159.353 11.5778 3
1 -3 -2 156.148 10.0990 2
1 2 2 141.899 10.0287 3
2 -3 2 140.175 10.3015 2
2 -3 -2 135.751 9.87793 2
-1 -2 3 3751.95 72.8549 3
1 2 3 3805.28 68.0095 3
-1 -2 3 3386.04 81.0108 1
-2 3 3 3824.91 80.8516 4
-2 -1 3 3618.68 80.0238 1
-3 2 3 3535.06 72.8037 4
1 -3 -3 3696.60 46.5761 2
1 -3 3 3736.06 49.4820 2
-1 3 3 3860.81 83.0763 4
-3 1 3 3750.21 69.8701 4
2 -3 3 3344.11 83.2285 1
-2 -1 3 3885.05 74.0485 3
3 -2 3 3721.12 85.5363 1
-2 -1 3 3707.13 67.1701 5
-1 3 3 3686.60 67.4415 3
-2 -1 4 80.5062 14.3395 3
-1 -2 4 55.4418 15.0535 1
-1 3 4 65.1005 12.3816 3
-1 -2 4 73.6710 13.7841 3
2 -3 4 42.8286 14.8088 1
-2 3 4 60.8832 12.4341 3
-2 -1 4 80.2865 16.5059 1
-3 2 4 74.0657 13.6108 3
-3 1 4 60.1847 9.83724 5
-1 -2 5 1130.75 60.6616 1
-2 3 5 1280.57 53.3353 3
-2 -1 5 1216.85 54.5273 3
-3 2 5 1238.02 54.9905 3
-1 3 5 1227.23 51.7795 3
2 -3 5 1185.22 64.0917 1
3 -3 0 476.482 19.4133 2
-3 0 -1 9458.72 83.9741 1
-3 0 1 9360.02 87.0845 1
0 3 1 9262.73 98.9037 4
3 -3 2 290.203 19.8876 1
3 -3 -2 294.315 16.1954 2
3 -3 2 287.450 17.3323 2
0 3 2 295.969 19.1864 4
-3 0 2 290.030 12.8838 4
-3 0 2 334.845 18.5655 1
0 3 2 332.321 14.5665 3
0 3 3 4123.75 69.4154 3
-3 3 3 4070.11 83.3141 4
-3 0 3 4015.00 74.5539 5
3 -3 3 4028.44 90.9237 1
0 -3 3 4051.47 96.6317 1
0 -3 3 3894.97 52.6913 2
-3 0 3 3926.52 81.2982 1
0 -3 -3 3946.03 50.5309 2
-3 0 4 115.620 13.6043 5
0 3 4 167.029 17.7220 3
0 -3 4 151.798 22.9724 1
3 -3 4 146.846 22.2447 1
-3 0 4 150.139 18.3708 3
-3 0 5 1354.16 57.2388 3
0 -3 5 1280.06 67.3647 1
-3 3 5 1339.96 56.2861 3
2 -4 0 31454.4 248.252 2
-2 -2 0 31804.9 246.212 5
4 -2 1 3306.69 42.6900 1
2 -4 -1 3358.33 56.3720 2
4 -2 -1 3300.06 40.7309 1
2 -4 1 3205.63 56.5128 2
-2 -2 1 3298.37 59.7318 5
4 -2 2 19614.1 183.547 1
2 -4 -2 19696.2 172.935 2
2 -4 2 19186.8 215.607 1
-2 -2 2 18949.9 197.008 1
-2 -2 2 19342.4 189.042 5
2 -4 2 18665.1 173.260 2
-2 -2 2 18626.7 169.261 3
-2 -2 3 1071.13 44.1507 1
2 -4 3 1109.81 51.0621 1
2 -4 -3 1079.83 28.1473 2
2 -4 3 1111.40 30.7871 2
-2 -2 3 1231.16 41.9961 5
-4 2 3 1182.75 39.8999 4
-2 -2 3 1230.50 41.1189 3
-2 4 3 1176.74 46.4881 4
-2 -2 4 7259.43 124.247 3
2 -4 4 6539.21 144.175 1
-2 -2 4 6695.44 134.592 1
-2 4 4 7343.81 115.794 3
-2 4 5 281.066 26.4098 3
-2 -2 5 326.904 29.3667 3
-2 -2 5 252.262 30.3233 1
-4 2 5 245.946 26.6594 3
2 -4 5 285.779 35.2912 1
4 -3 0 106.176 12.1105 2
3 -4 0 107.433 10.0150 2
-3 -1 0 124.435 11.1432 5
-3 -1 0 98.5066 6.29265 4
1 3 0 100.291 6.39776 4
-3 -1 1 6936.05 80.1222 1
3 -4 -1 6850.26 88.0540 2
-3 -1 -1 6730.47 76.7260 5
1 3 1 6651.95 81.9812 4
-3 -1 1 6782.83 93.1210 5
3 -4 1 6617.64 88.7414 2
3 -4 2 75.1142 12.1971 1
-1 -3 2 125.059 10.5379 3
4 -3 2 80.4647 10.8533 1
1 -4 2 153.409 17.4654 1
3 -4 -2 180.603 13.0717 2
3 -4 2 190.968 13.8118 2
-3 -1 2 85.4606 11.1943 5
-1 4 2 113.138 13.0666 4
-3 -1 2 98.7315 11.5497 1
-1 -3 2 159.005 17.0694 1
1 -4 -2 88.4717 9.29111 2
1 -4 2 79.9422 9.32089 2
-3 4 3 3015.44 76.0552 4
3 -4 3 3105.01 84.8475 1
1 -4 3 3047.28 87.8105 1
-1 -3 3 3005.22 82.8154 1
-1 -3 3 3248.74 67.9458 3
1 -4 3 3014.05 51.8065 2
-3 -1 3 2916.26 71.7432 1
1 -4 -3 3053.74 49.2192 2
-4 1 3 3120.69 61.8950 4
4 -3 3 2968.77 74.1386 1
-4 3 3 3020.52 70.4699 4
-3 -1 3 3086.83 69.2986 5
-3 -1 3 2987.06 65.9539 3
-1 4 3 3042.07 60.0071 3
-1 -3 4 46.8226 14.9564 1
-3 4 4 46.4366 11.5618 3
-3 -1 4 34.7395 12.2161 1
-3 -1 4 49.7424 12.9305 3
-1 4 4 47.5284 11.0290 3
-4 3 4 47.1110 12.3290 4
-3 4 4 42.7948 13.2056 4
4 -3 4 59.6084 15.5693 1
3 -4 4 45.1582 15.9830 1
-3 -1 4 52.1747 11.3818 5
-4 1 4 40.6749 10.3301 5
1 -4 4 49.8792 16.2864 1
-3 4 5 1064.82 48.9031 3
-1 -3 5 1002.92 59.0173 1
-1 4 5 1038.54 46.0214 3
-3 -1 5 1073.20 50.5047 3
3 -4 5 988.029 59.2888 1
-4 3 5 995.900 49.3438 3
-4 1 5 1040.75 51.4281 3
4 -4 0 22091.9 202.533 2
-4 0 0 21796.4 143.543 1
0 4 1 3272.44 57.0354 4
0 4 1 3052.54 27.8358 3
-4 0 -1 3055.89 38.9473 1
-4 0 1 3208.50 41.9568 1
4 -4 1 3346.48 65.6424 2
0 4 2 14422.8 123.837 3
4 -4 -2 14801.7 159.304 2
4 -4 2 14506.4 163.136 2
0 -4 2 14632.6 184.224 1
0 4 2 14576.8 165.011 4
-4 0 2 14144.8 118.215 4
4 -4 2 14689.1 169.005 1
-4 0 -2 14529.8 119.574 5
-4 0 2 14754.1 144.865 1
0 4 3 1453.35 37.3206 3
-4 0 3 1407.27 45.5328 1
4 -4 3 1375.71 52.2544 1
-4 0 3 1357.48 47.6432 5
0 -4 -3 1424.98 34.2915 2
0 -4 3 1362.49 34.8059 2
0 -4 3 1413.82 59.8827 1
-4 4 3 1370.03 50.5813 4
-4 0 4 5497.71 101.061 5
0 4 4 5724.22 94.0925 3
0 -4 4 5431.47 131.904 1
-4 4 4 5707.89 118.522 4
4 -4 4 5534.17 125.213 1
-4 0 4 5565.70 109.894 3
-3 -2 0 95.2938 10.6412 5
2 -5 0 104.960 11.2003 2
3 -5 0 109.219 11.5718 2
-2 -3 1 5215.97 52.1422 3
3 -5 1 5313.79 84.9888 2
-3 -2 1 5358.09 88.7780 5
3 -5 -1 5421.90 83.9050 2
5 -3 1 5285.17 56.5988 1
5 -3 -1 5230.22 54.5235 1
2 -5 -1 5329.27 80.3883 2
2 -5 1 5102.20 79.9435 2
-2 -3 2 62.9895 8.22890 3
-2 -3 2 79.4041 13.1096 1
-3 -2 2 75.9531 11.5752 5
3 -5 2 118.028 16.3457 1
3 -5 -2 69.0854 9.85450 2
3 -5 2 69.5444 10.3712 2
-3 -2 2 81.9349 12.0438 1
2 -5 -2 86.5981 10.3637 2
-2 5 2 84.9451 12.7395 4
5 -3 2 81.5573 10.4610 1
-3 -2 2 74.6471 8.87162 3
2 -5 2 66.0189 9.59180 2
-2 -3 3 2449.74 57.1257 3
2 -5 -3 2527.78 50.6966 2
-3 -2 3 2382.83 66.1191 1
3 -5 -3 2439.31 51.9195 2
3 -5 3 2533.79 56.7394 2
-3 -2 3 2562.43 67.0973 5
2 -5 3 2467.05 52.6889 2
-5 2 3 2416.78 57.0958 4
-3 5 3 2456.09 72.2025 4
-5 3 3 2452.28 62.6193 4
3 -5 3 2434.03 77.5605 1
-2 -3 3 2436.58 73.0372 1
-3 -2 3 2586.30 60.9346 3
-2 -3 4 58.7939 16.5044 1
-3 5 4 59.2399 12.8761 3
-2 5 4 47.4311 11.4441 3
-3 -2 4 42.7835 12.0988 3
-2 -3 4 45.2226 11.8190 3
-3 5 4 44.4489 13.5658 4
-3 -2 4 39.1052 13.2064 1
2 -5 4 33.1775 14.3572 1
-5 3 4 38.5085 11.7047 4
3 -5 4 89.8368 19.2078 1
-4 -1 0 202.393 16.1360 5
1 4 0 203.219 10.0770 4
4 -5 0 200.704 16.1269 2
-4 -1 1 5656.81 70.2804 1
4 -5 -1 5554.80 89.1364 2
4 -5 1 5401.55 89.7173 2
-4 -1 1 5558.31 93.9225 5
-4 -1 -1 5621.93 78.6442 5
1 4 1 5474.35 78.1623 4
-4 -1 2 147.546 13.3024 1
5 -4 2 153.965 14.1681 1
1 -5 2 169.719 20.4157 1
4 -5 -2 161.379 15.3138 2
4 -5 2 158.843 15.1853 2
-1 -4 2 162.576 19.4982 1
4 -5 2 164.490 17.8296 1
-1 5 2 163.759 16.7360 4
-1 5 2 160.436 10.1307 3
1 -5 -2 177.840 14.5220 2
1 -5 2 148.951 13.6237 2
4 -5 3 2875.14 82.4496 1
1 -5 3 2718.77 87.0656 1
-1 5 3 2904.73 79.3822 4
-4 -1 3 2735.99 71.9816 5
-4 -1 3 2673.79 65.6237 1
1 -5 -3 2884.21 55.1844 2
5 -4 3 2718.08 69.4276 1
1 -5 3 2676.94 55.0572 2
-1 -4 3 2716.60 81.8501 1
-4 5 3 2794.87 77.2452 4
-5 4 3 2763.54 72.6513 4
-1 5 3 2840.32 54.6708 3
4 -5 4 91.6070 19.6556 1
-4 -1 4 91.7819 16.0058 1
-4 -1 4 92.1164 15.1015 5
5 -4 4 89.1480 17.4197 1
-5 4 4 77.2183 15.5492 4
-1 -4 4 80.5366 18.8109 1
-5 1 4 85.5981 15.2142 5
-4 5 4 85.7738 17.1473 4
1 -5 4 92.8358 20.1793 1
-4 -1 4 98.1797 16.1373 3
5 -5 0 76.8766 11.9433 2
0 5 0 71.7242 7.63010 4
5 -5 -1 4082.27 83.9067 2
5 -5 1 3947.31 83.0570 2
5 -5 1 3998.06 70.5885 1
0 5 1 4020.37 69.5743 4
-5 0 2 57.9514 8.25210 1
5 -5 2 56.9168 11.5051 1
0 -5 2 80.7451 15.5296 1
0 5 2 49.8540 10.8386 4
5 -5 3 2054.01 63.9871 1
-5 0 3 2014.11 64.9007 5
0 -5 3 2056.87 75.4577 1
-5 5 3 1986.80 65.3595 4
0 -5 -3 2185.18 50.8875 2
0 -5 3 2107.25 50.2448 2
-5 0 4 29.0076 11.2820 3
0 -5 4 40.2136 16.2175 1
-5 0 4 30.0971 11.5640 5
5 -5 4 34.4052 14.9659 1
-5 5 4 31.4661 12.2415 4
3 -6 0 140.670 14.7063 2
-3 -3 1 4771.45 47.7674 3
-3 -3 1 4788.37 91.9445 5
3 -6 -1 4868.72 86.1294 2
3 -6 1 4826.81 87.2490 2
-3 -3 2 94.7353 9.85408 3
3 -6 2 107.592 16.7634 1
-3 -3 2 106.018 14.6852 1
3 -6 2 103.101 13.0681 2
3 -6 -2 110.441 12.9822 2
-3 -3 3 2416.45 70.5472 1
-3 -3 3 2418.51 54.7185 3
3 -6 -3 2245.51 52.1665 2
3 -6 3 2252.85 54.8149 2
3 -6 3 2286.23 78.9542 1
-6 3 3 2298.67 59.5470 4
-3 -3 4 63.0752 13.0950 3
-3 -3 4 69.8737 16.6435 1
-3 6 4 54.1330 15.5738 4
3 -6 4 55.7663 17.1645 1
4 -6 0 15041.2 173.569 2
-4 -2 0 14765.3 170.574 5
2 -6 0 14879.4 167.659 2
4 -6 1 2396.45 61.4830 2
-4 -2 1 2471.46 51.3447 1
4 -6 -1 2379.48 60.1129 2
-4 -2 1 2376.84 64.2233 5
6 -4 1 2304.20 31.6179 1
2 -6 -1 2472.56 58.3743 2
2 -6 1 2343.35 57.9039 2
4 -6 -2 9786.25 131.100 2
4 -6 2 10108.9 139.686 2
-2 -4 2 10528.0 156.055 1
4 -6 2 9936.92 153.742 1
2 -6 -2 10760.6 133.549 2
2 -6 2 10176.5 133.279 2
-2 6 2 10316.7 150.317 4
-4 -2 2 10107.7 128.159 1
6 -4 2 9791.69 109.264 1
2 -6 -3 1186.45 38.1155 2
4 -6 -3 1202.61 41.1774 2
4 -6 3 1218.61 44.3695 2
-4 -2 3 1133.31 44.1398 1
-4 -2 3 1134.90 47.8971 5
2 -6 3 1139.81 38.6314 2
-2 6 3 1181.38 52.4629 4
-4 6 3 1196.05 52.5716 4
-2 -4 3 1116.13 51.5366 1
-6 4 3 1123.15 45.6029 4
4 -6 3 1087.80 52.2814 1
-4 -2 3 1107.79 39.5666 3
-4 -2 4 4368.91 91.5493 3
-4 6 4 4413.37 110.263 4
-2 -4 4 4022.15 105.399 1
4 -6 4 4034.54 108.244 1
-6 2 4 4097.76 94.2981 5
-6 4 4 4279.86 95.1160 4
-4 -2 4 4170.43 96.7850 1
5 -6 0 25.9663 8.32800 2
-5 -1 0 31.6303 8.98050 5
5 -6 -1 3236.03 73.5462 2
5 -6 1 3266.90 75.2094 2
-5 -1 -1 3403.07 66.5318 5
-5 -1 1 3382.77 81.0283 5
6 -5 1 3300.24 54.0746 1
-1 6 1 3436.78 70.1003 4
5 -6 -2 28.4123 9.81683 2
5 -6 2 17.7949 9.44611 2
5 -6 2 21.4361 9.48876 1
1 -6 -2 30.4009 8.53416 2
1 -6 2 15.2192 7.98672 2
-1 -5 2 32.1962 11.4729 1
6 -5 2 34.2416 8.07024 1
-1 6 2 25.5850 9.06036 4
5 -6 3 1832.98 64.5124 1
-5 -1 3 1763.57 62.6766 5
1 -6 3 1840.48 74.1912 1
-1 -5 3 1787.04 69.5828 1
-1 6 3 1954.15 67.6782 4
1 -6 3 1919.44 51.3886 2
6 -5 3 1757.74 53.1758 1
-5 6 3 1844.80 66.6530 4
-6 5 3 1894.94 63.5031 4
-5 -1 4 22.1425 11.4640 3
1 -6 4 17.7465 13.4638 1
-1 -5 4 18.7912 12.8861 1
-5 -1 4 29.3233 12.0372 5
-6 1 4 24.5019 11.8573 5
5 -6 4 22.6158 13.8386 1
-5 6 4 14.5920 11.0708 4
-6 5 4 16.0185 10.6638 4
6 -6 0 11670.0 165.645 2
0 6 0 11512.4 115.240 4
6 -6 -1 1506.55 54.7430 2
6 -6 1 1454.57 54.7173 2
6 -6 1 1636.19 45.0806 1
-6 0 -1 1497.63 46.0561 5
0 6 1 1532.82 43.0406 4
0 -6 2 8897.86 157.971 1
0 6 2 9102.20 134.724 4
6 -6 2 8769.10 124.595 1
6 -6 3 762.877 38.6982 1
-6 0 3 835.973 46.4423 5
0 -6 3 824.030 49.6118 1
0 -6 3 802.658 33.7720 2
-6 6 3 803.871 44.3690 4
-6 0 4 3952.89 98.4336 5
-6 6 4 4157.87 104.306 4
-6 0 4 4230.90 95.9416 3
4 -7 0 30.8754 9.00691 2
3 -7 0 34.0935 9.78031 2
-4 -3 1 2854.76 62.4533 1
-4 -3 1 2852.56 77.0642 5
4 -7 -1 2832.13 71.2636 2
4 -7 1 2772.83 72.0466 2
3 -7 -1 2867.62 70.1810 2
3 -7 1 2768.00 69.9591 2
-3 -4 2 27.5373 10.9094 1
4 -7 -2 21.1133 9.17737 2
4 -7 2 19.7462 9.14456 2
3 -7 -2 24.3248 8.76823 2
3 -7 2 24.2868 9.25671 2
-4 -3 2 31.3871 9.89823 1
3 -7 2 19.2677 12.8445 1
4 -7 2 20.2706 10.4160 1
-3 7 2 16.4213 10.1353 4
-4 -3 3 1468.77 52.8273 1
4 -7 3 1500.69 50.7877 2
3 -7 3 1522.62 49.4795 2
3 -7 3 1469.21 66.1885 1
4 -7 3 1550.79 65.1726 1
-3 7 3 1607.09 64.9141 4
-7 4 3 1460.81 50.3777 4
-3 -4 3 1496.68 59.2828 1
-3 -4 4 30.1317 14.5484 1
5 -7 0 129.693 16.7809 2
-5 -2 0 107.859 15.2969 5
2 -7 0 122.090 15.2901 2
5 -7 -1 2705.94 70.3254 2
5 -7 1 2770.01 73.0944 2
-5 -2 1 2919.36 79.0936 5
2 -7 -1 2866.80 68.2705 2
2 -7 1 2891.29 69.4338 2
5 -7 -2 71.4701 13.4674 2
5 -7 2 72.0739 14.3096 2
2 -7 2 68.2410 12.6677 2
-5 -2 2 71.5705 14.8965 5
2 -7 -2 82.4465 13.0016 2
-2 -5 2 95.4053 17.7578 1
-2 7 2 80.6701 15.0070 4
-5 -2 2 73.2417 9.66214 3
5 -7 2 70.2579 14.3024 1
-5 -2 3 1623.99 62.4420 5
2 -7 3 1660.90 51.1174 2
-2 7 3 1677.61 65.9032 4
-2 -5 3 1659.63 66.1237 1
-5 7 3 1716.26 67.5727 4
-7 5 3 1625.88 57.5107 4
5 -7 3 1615.99 63.0944 1
6 -7 0 11.1352 8.50249 2
-6 -1 0 32.9461 10.5478 5
-1 7 0 11.6536 5.77464 4
6 -7 -1 2359.81 71.9566 2
6 -7 1 2313.47 60.9722 1
6 -7 1 2371.52 73.8820 2
-6 -1 -1 2395.52 61.6084 5
-6 -1 1 2351.31 74.0771 5
-1 7 1 2374.14 59.1754 4
1 -7 -1 2413.96 65.4564 2
1 -7 1 2509.27 68.4576 2
6 -7 2 15.4862 9.41537 1
1 -7 -2 22.6688 8.78718 2
1 -7 2 16.6804 8.91291 2
1 -7 2 22.3663 13.5776 1
-6 -1 2 25.2253 12.4561 5
-1 -6 2 51.8880 14.9349 1
-1 7 2 15.7641 8.87346 4
6 -7 -2 18.3601 10.2722 2
6 -7 2 5.71486 9.29113 2
6 -7 3 1214.50 50.5166 1
-6 -1 3 1386.36 60.5388 5
1 -7 3 1270.00 63.8705 1
-7 1 3 1322.76 58.0706 5
-1 -6 3 1318.45 62.1794 1
1 -7 3 1352.68 46.9823 2
-6 7 3 1368.91 60.6505 4
-6 -1 3 1375.15 47.5536 3
-1 -6 3 1399.81 47.7776 2
-7 0 0 20.4429 10.5186 5
-7 0 -1 1842.24 56.9387 5
-7 0 1 1822.27 67.2600 5
0 7 1 1852.07 48.0067 4
0 -7 -2 18.9968 9.48779 2
0 -7 2 22.5108 10.8556 2
0 -7 2 19.3017 12.7471 1
-7 0 2 51.0944 15.4785 5
-7 0 3 1148.52 57.3273 5
0 -7 3 1065.90 58.2877 1
-7 7 3 1098.57 53.9605 4
4 -8 0 9011.63 143.881 2
-4 -4 1 1203.44 42.3175 1
4 -8 -1 1347.59 51.6844 2
4 -8 1 1243.30 50.4214 2
4 -8 2 6631.09 138.910 1
4 -8 -2 7011.72 121.274 2
4 -8 2 6747.91 121.988 2
4 -8 3 605.014 43.4550 1
-4 8 3 742.586 46.9513 4
5 -8 0 9.72166 7.74567 2
3 -8 0 3.63026 6.94175 2
5 -8 -1 2166.67 68.3375 2
5 -8 1 1973.11 66.3565 2
3 -8 -1 2158.67 64.7956 2
3 -8 1 2109.08 65.1482 2
5 -8 -2 12.7463 7.89885 2
5 -8 2 15.0572 9.36978 2
3 -8 -2 6.14282 8.42467 2
3 -8 2 2.84932 7.94570 2
3 -8 2 1.05281 11.0010 1
5 -8 2 10.3935 10.8673 1
-3 8 2 8.65935 8.72703 4
-3 -5 2 13.1102 9.75394 1
3 -8 3 1146.94 60.9557 1
5 -8 3 1096.59 53.4651 1
-3 -5 3 1201.56 54.9599 1
-6 -2 0 7215.24 128.071 5
2 -8 0 7081.05 122.154 2
6 -8 -1 1481.80 58.9808 2
6 -8 1 1408.23 58.7974 2
-6 -2 1 1517.38 61.7411 5
2 -8 -1 1521.65 54.2851 2
-2 8 1 1522.41 51.1346 4
2 -8 1 1504.00 55.2154 2
6 -8 -2 5652.63 116.680 2
6 -8 2 5554.49 119.650 2
-2 -6 2 5848.58 123.712 1
-6 -2 2 5778.93 128.660 5
6 -8 2 5477.22 110.427 1
2 -8 -2 6076.25 111.245 2
2 -8 2 5685.57 109.677 2
-2 8 2 5963.03 116.648 4
6 -8 3 698.168 41.4512 1
-2 -6 3 711.608 45.2879 1
-8 6 3 718.272 40.3372 4
1 -8 0 7.77665 8.93673 2
-7 -1 0 25.0041 10.9264 5
-8 1 0 45.8203 15.2874 5
7 -8 0 21.2202 12.2965 2
7 -8 -1 1893.89 68.8193 2
7 -8 1 1950.76 71.6897 2
-7 -1 1 1893.47 70.5111 5
1 -8 -1 1956.93 62.3799 2
1 -8 1 2004.14 65.3841 2
1 -8 -2 25.0421 10.1980 2
1 -8 2 9.00460 9.18503 2
1 -8 2 41.9631 16.0315 1
-7 -1 2 15.8266 12.1243 5
-8 1 2 20.2976 10.5903 5
-1 -7 2 16.2631 12.6505 1
-1 8 2 10.0559 9.06504 4
-8 0 0 5997.14 126.327 5
-8 0 1 1195.10 56.5388 5
0 -8 -1 1271.58 52.2987 2
0 -8 1 1294.42 55.6113 2
0 -8 -2 4595.59 97.3812 2
0 -8 2 4578.18 100.681 2
5 -9 0 7.79428 9.46091 2
4 -9 0 9.73261 8.95406 2
5 -9 -1 1402.82 56.3947 2
5 -9 1 1432.94 57.8480 2
4 -9 -1 1417.03 55.3615 2
4 -9 1 1454.35 56.8578 2
5 -9 -2 12.5037 9.66478 2
5 -9 2 17.9202 10.7521 2
4 -9 -2 0.75065 8.70811 2
4 -9 2 6.39489 9.09658 2
4 -9 2 13.0974 12.5416 1
-4 9 2 14.0388 11.4554 4
5 -9 2 11.4225 11.7491 1
-5 9 2 1.00359 11.3080 4
6 -9 0 21.5654 11.3663 2
3 -9 0 40.7439 11.3878 2
6 -9 -1 1589.95 62.8306 2
6 -9 1 1560.52 63.0970 2
3 -9 -1 1734.11 61.0753 2
3 -9 1 1651.13 60.8424 2
-3 9 1 1580.87 56.3837 4
6 -9 -2 20.2663 11.3387 2
6 -9 2 17.9982 12.0836 2
6 -9 2 13.8168 11.7996 1
3 -9 -2 22.8320 10.0282 2
3 -9 2 29.0190 11.3509 2
-3 9 2 21.6403 12.3001 4
7 -9 0 8.35314 11.6469 2
2 -9 0 15.5565 9.93638 2
7 -9 -1 1147.96 56.0266 2
7 -9 1 1212.44 58.2857 2
-7 -2 1 1145.19 56.1129 5
2 -9 -1 1240.09 51.3796 2
2 -9 1 1247.94 53.0349 2
-8 -1 0-2.71459 11.3533 5
-9 1 0 17.0090 17.0654 5
0 0 0 0.00 0.00 0
TITL PrRhB_arc01 in P6/mmm
REM P6/mmm (#191 in standard setting)
CELL 0.71073 5.467550 5.467550 3.108370 90.0000 90.0000 120.0000
ZERR 1.00 0.000318 0.000318 0.000157 0.0000 0.0000 0.0000
LATT 1
SYMM -y, x-y, z
SYMM -x+y,-x, z
SYMM -x,-y, z
SYMM y,-x+y, z
SYMM x-y, x, z
SYMM y, x,-z
SYMM x-y,-y,-z
SYMM -x,-x+y,-z
SYMM -y,-x,-z
SYMM -x+y, y,-z
SYMM x, x-y,-z
SFAC B Rh Pr
UNIT 2.00 3.00 1.00
SIZE 0.03 0.03 0.05
TREF
HKLF 4
END
;
_shelx_hkl_checksum 84738
_shelx_res_file
;
TITL prrhb132_a.res in P6/mmm
shelx.res
created by SHELXL-2016/6 at 14:48:16 on 08-Oct-2021
REM Old TITL prrhb132_a.res in P6/mmm
REM SHELXT solution in P6/mmm
REM R1 0.070, Rweak 0.001, Alpha 0.008, Orientation as input
REM Formula found by SHELXT: Rh3 Pr
CELL 0.71073 5.467550 5.467550 3.108370 90.0000 90.0000 120.0000
ZERR 1.00 0.000318 0.000318 0.000157 0.0000 0.0000 0.0000
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -X,-Y,+Z
SYMM +Y,-X+Y,+Z
SYMM -Y+X,+X,+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SYMM -Y,-X,-Z
SYMM +Y-X,+Y,-Z
SYMM +X,+X-Y,-Z
SFAC B Rh Pr
UNIT 2 3 1
L.S. 10
PLAN 10
list 3
fmap 2 53
ACTA
REM OMIT -3 60
REM
REM
REM
WGHT 0.034700
FVAR 1.53960 1.00556
PR01 3 0.000000 0.000000 0.000000 10.04167 0.00854 0.00854 =
0.00780 0.00000 0.00000 0.00427
RH02 2 0.500000 0.000000 0.500000 20.12500 0.00506 0.00399 =
0.01052 0.00000 0.00000 0.00199
B1 1 0.333333 0.666667 0.000000 10.08333 0.00972 0.00972 =
0.00885 0.00000 0.00000 0.00486
HKLF 4
REM prrhb132_a.res in P6/mmm
REM R1 = 0.0181 for 126 Fo > 4sig(Fo) and 0.0183 for all 131 data
REM 9 parameters refined using 0 restraints
END
WGHT 0.0345 0.0000
REM Highest difference peak 1.833, deepest hole -1.225, 1-sigma level 0.387
Q1 1 0.0000 0.0000 0.1987 10.08333 0.05 1.83
Q2 1 0.5000 0.0000 0.6780 10.25000 0.05 1.28
Q3 1 0.0000 0.0000 -0.5000 10.04167 0.05 1.15
Q4 1 0.3333 0.6667 -0.5000 10.08333 0.05 1.07
Q5 1 0.3656 0.1081 0.6042 11.00000 0.05 0.77
Q6 1 0.3333 0.6667 0.2601 10.16667 0.05 0.75
Q7 1 0.1043 0.2085 -0.2441 10.50000 0.05 0.74
Q8 1 0.6674 -0.1663 0.5000 10.25000 0.05 0.67
Q9 1 0.4117 -0.1767 0.6272 10.50000 0.05 0.54
Q10 1 0.4060 0.1192 0.7730 11.00000 0.05 0.39
;
_shelx_res_checksum 98423
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
Pr Pr1 0.000000 0.000000 0.000000 0.00835(14) Uani d 1 . .
Rh Rh1 0.500000 0.000000 0.500000 0.00653(13) Uani d 1 . .
B B1 0.333333 0.666667 0.000000 0.0093(10) 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
Pr1 0.00861(18) 0.00861(18) 0.0078(2) 0.00430(9) 0.000 0.000
Rh1 0.00495(16) 0.00386(18) 0.0104(2) 0.00193(9) 0.000 0.000
B1 0.0095(16) 0.0095(16) 0.009(2) 0.0048(8) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Pr Pr -0.2180 2.8214 '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
Pr1 Pr1 Pr1 1_556 1_554 180.0 ?
Pr1 Pr1 Rh1 1_556 3_665 60.3810(10) ?
Pr1 Pr1 Rh1 1_554 3_665 119.6190(10) ?
Pr1 Pr1 Rh1 1_556 3_554 119.6190(10) ?
Pr1 Pr1 Rh1 1_554 3_554 60.3810(10) ?
Rh1 Pr1 Rh1 3_665 3_554 180.0 ?
Pr1 Pr1 Rh1 1_556 . 60.381(2) ?
Pr1 Pr1 Rh1 1_554 . 119.619(2) ?
Rh1 Pr1 Rh1 3_665 . 51.5280(10) ?
Rh1 Pr1 Rh1 3_554 . 128.4720(10) ?
Pr1 Pr1 Rh1 1_556 1_454 119.619(2) ?
Pr1 Pr1 Rh1 1_554 1_454 60.381(2) ?
Rh1 Pr1 Rh1 3_665 1_454 128.4720(10) ?
Rh1 Pr1 Rh1 3_554 1_454 51.5280(10) ?
Rh1 Pr1 Rh1 . 1_454 180.0 ?
Pr1 Pr1 Rh1 1_556 2 60.381(2) ?
Pr1 Pr1 Rh1 1_554 2 119.619(2) ?
Rh1 Pr1 Rh1 3_665 2 51.5280(10) ?
Rh1 Pr1 Rh1 3_554 2 128.4720(10) ?
Rh1 Pr1 Rh1 . 2 97.678(2) ?
Rh1 Pr1 Rh1 1_454 2 82.322(2) ?
Pr1 Pr1 Rh1 1_556 2_544 119.619(2) ?
Pr1 Pr1 Rh1 1_554 2_544 60.381(2) ?
Rh1 Pr1 Rh1 3_665 2_544 128.4720(10) ?
Rh1 Pr1 Rh1 3_554 2_544 51.5280(10) ?
Rh1 Pr1 Rh1 . 2_544 82.322(2) ?
Rh1 Pr1 Rh1 1_454 2_544 97.678(2) ?
Rh1 Pr1 Rh1 2 2_544 180.0 ?
Pr1 Pr1 Rh1 1_556 3 60.381(2) ?
Pr1 Pr1 Rh1 1_554 3 119.619(2) ?
Rh1 Pr1 Rh1 3_665 3 120.763(4) ?
Rh1 Pr1 Rh1 3_554 3 59.238(4) ?
Rh1 Pr1 Rh1 . 3 97.678(3) ?
Rh1 Pr1 Rh1 1_454 3 82.322(3) ?
Rh1 Pr1 Rh1 2 3 97.678(3) ?
Rh1 Pr1 Rh1 2_544 3 82.322(3) ?
Pr1 Pr1 Rh1 1_556 3_664 119.619(2) ?
Pr1 Pr1 Rh1 1_554 3_664 60.381(2) ?
Rh1 Pr1 Rh1 3_665 3_664 59.238(4) ?
Rh1 Pr1 Rh1 3_554 3_664 120.763(4) ?
Rh1 Pr1 Rh1 . 3_664 82.322(3) ?
Rh1 Pr1 Rh1 1_454 3_664 97.678(3) ?
Rh1 Pr1 Rh1 2 3_664 82.322(3) ?
Rh1 Pr1 Rh1 2_544 3_664 97.678(3) ?
Rh1 Pr1 Rh1 3 3_664 180.0 ?
Pr1 Pr1 Rh1 1_556 1_554 119.619(2) ?
Pr1 Pr1 Rh1 1_554 1_554 60.381(2) ?
Rh1 Pr1 Rh1 3_665 1_554 82.322(3) ?
Rh1 Pr1 Rh1 3_554 1_554 97.678(3) ?
Rh1 Pr1 Rh1 . 1_554 59.238(4) ?
Rh1 Pr1 Rh1 1_454 1_554 120.762(4) ?
Rh1 Pr1 Rh1 2 1_554 128.4720(10) ?
Rh1 Pr1 Rh1 2_544 1_554 51.5280(10) ?
Rh1 Pr1 Rh1 3 1_554 128.4720(10) ?
Rh1 Pr1 Rh1 3_664 1_554 51.5280(10) ?
Pr1 Pr1 Rh1 1_556 1_455 60.381(2) ?
Pr1 Pr1 Rh1 1_554 1_455 119.619(2) ?
Rh1 Pr1 Rh1 3_665 1_455 97.678(3) ?
Rh1 Pr1 Rh1 3_554 1_455 82.322(3) ?
Rh1 Pr1 Rh1 . 1_455 120.762(4) ?
Rh1 Pr1 Rh1 1_454 1_455 59.238(4) ?
Rh1 Pr1 Rh1 2 1_455 51.5280(10) ?
Rh1 Pr1 Rh1 2_544 1_455 128.4720(10) ?
Rh1 Pr1 Rh1 3 1_455 51.5280(10) ?
Rh1 Pr1 Rh1 3_664 1_455 128.4720(10) ?
Rh1 Pr1 Rh1 1_554 1_455 180.0 ?
B1 Rh1 B1 13_666 1_545 180.0 ?
B1 Rh1 B1 13_666 13_665 89.116(4) ?
B1 Rh1 B1 1_545 13_665 90.884(4) ?
B1 Rh1 B1 13_666 1_546 90.884(4) ?
B1 Rh1 B1 1_545 1_546 89.116(4) ?
B1 Rh1 B1 13_665 1_546 180.0 ?
B1 Rh1 Rh1 13_666 2_655 51.8970(10) ?
B1 Rh1 Rh1 1_545 2_655 128.1030(10) ?
B1 Rh1 Rh1 13_665 2_655 51.897(2) ?
B1 Rh1 Rh1 1_546 2_655 128.103(2) ?
B1 Rh1 Rh1 13_666 2_545 128.1030(10) ?
B1 Rh1 Rh1 1_545 2_545 51.8970(10) ?
B1 Rh1 Rh1 13_665 2_545 128.103(2) ?
B1 Rh1 Rh1 1_546 2_545 51.897(2) ?
Rh1 Rh1 Rh1 2_655 2_545 180.0 ?
B1 Rh1 Rh1 13_666 3_665 51.896(2) ?
B1 Rh1 Rh1 1_545 3_665 128.104(2) ?
B1 Rh1 Rh1 13_665 3_665 51.896(2) ?
B1 Rh1 Rh1 1_546 3_665 128.1040(10) ?
Rh1 Rh1 Rh1 2_655 3_665 60.0 ?
Rh1 Rh1 Rh1 2_545 3_665 120.0 ?
B1 Rh1 Rh1 13_666 3_655 128.104(2) ?
B1 Rh1 Rh1 1_545 3_655 51.896(2) ?
B1 Rh1 Rh1 13_665 3_655 128.104(2) ?
B1 Rh1 Rh1 1_546 3_655 51.896(2) ?
Rh1 Rh1 Rh1 2_655 3_655 120.0 ?
Rh1 Rh1 Rh1 2_545 3_655 60.0 ?
Rh1 Rh1 Rh1 3_665 3_655 180.0 ?
B1 Rh1 Rh1 13_666 1_556 45.442(2) ?
B1 Rh1 Rh1 1_545 1_556 134.558(2) ?
B1 Rh1 Rh1 13_665 1_556 134.558(2) ?
B1 Rh1 Rh1 1_546 1_556 45.442(2) ?
Rh1 Rh1 Rh1 2_655 1_556 90.0 ?
Rh1 Rh1 Rh1 2_545 1_556 90.0 ?
Rh1 Rh1 Rh1 3_665 1_556 90.0 ?
Rh1 Rh1 Rh1 3_655 1_556 90.0 ?
B1 Rh1 Rh1 13_666 1_554 134.558(2) ?
B1 Rh1 Rh1 1_545 1_554 45.442(2) ?
B1 Rh1 Rh1 13_665 1_554 45.442(2) ?
B1 Rh1 Rh1 1_546 1_554 134.558(2) ?
Rh1 Rh1 Rh1 2_655 1_554 90.0 ?
Rh1 Rh1 Rh1 2_545 1_554 90.0 ?
Rh1 Rh1 Rh1 3_665 1_554 90.0 ?
Rh1 Rh1 Rh1 3_655 1_554 90.0 ?
Rh1 Rh1 Rh1 1_556 1_554 180.0 ?
B1 Rh1 Pr1 13_666 . 110.289(2) ?
B1 Rh1 Pr1 1_545 . 69.711(3) ?
B1 Rh1 Pr1 13_665 . 69.710(2) ?
B1 Rh1 Pr1 1_546 . 110.290(2) ?
Rh1 Rh1 Pr1 2_655 . 115.7640(10) ?
Rh1 Rh1 Pr1 2_545 . 64.2360(10) ?
Rh1 Rh1 Pr1 3_665 . 64.2360(10) ?
Rh1 Rh1 Pr1 3_655 . 115.7640(10) ?
Rh1 Rh1 Pr1 1_556 . 119.6190(10) ?
Rh1 Rh1 Pr1 1_554 . 60.381(2) ?
B1 Rh1 Pr1 13_666 1_656 69.711(2) ?
B1 Rh1 Pr1 1_545 1_656 110.289(3) ?
B1 Rh1 Pr1 13_665 1_656 110.290(2) ?
B1 Rh1 Pr1 1_546 1_656 69.710(2) ?
Rh1 Rh1 Pr1 2_655 1_656 64.2360(10) ?
Rh1 Rh1 Pr1 2_545 1_656 115.7640(10) ?
Rh1 Rh1 Pr1 3_665 1_656 115.7640(10) ?
Rh1 Rh1 Pr1 3_655 1_656 64.2360(10) ?
Rh1 Rh1 Pr1 1_556 1_656 60.381(2) ?
Rh1 Rh1 Pr1 1_554 1_656 119.619(2) ?
Pr1 Rh1 Pr1 . 1_656 180.0 ?
Rh1 B1 Rh1 2_554 1_565 138.257(2) ?
Rh1 B1 Rh1 2_554 2 89.116(4) ?
Rh1 B1 Rh1 1_565 2 76.206(4) ?
Rh1 B1 Rh1 2_554 1_564 76.206(4) ?
Rh1 B1 Rh1 1_565 1_564 89.116(4) ?
Rh1 B1 Rh1 2 1_564 138.257(2) ?
Rh1 B1 Rh1 2_554 3_665 138.257(2) ?
Rh1 B1 Rh1 1_565 3_665 76.206(4) ?
Rh1 B1 Rh1 2 3_665 76.206(4) ?
Rh1 B1 Rh1 1_564 3_665 138.257(2) ?
Rh1 B1 Rh1 2_554 3_664 76.206(4) ?
Rh1 B1 Rh1 1_565 3_664 138.257(2) ?
Rh1 B1 Rh1 2 3_664 138.257(2) ?
Rh1 B1 Rh1 1_564 3_664 76.206(4) ?
Rh1 B1 Rh1 3_665 3_664 89.116(4) ?
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
Pr1 Pr1 1_556 3.10837(16) ?
Pr1 Pr1 1_554 3.10837(16) ?
Pr1 Rh1 3_665 3.14468(15) ?
Pr1 Rh1 3_554 3.14468(15) ?
Pr1 Rh1 . 3.14468(15) ?
Pr1 Rh1 1_454 3.14468(15) ?
Pr1 Rh1 2 3.14468(15) ?
Pr1 Rh1 2_544 3.14468(15) ?
Pr1 Rh1 3 3.14468(15) ?
Pr1 Rh1 3_664 3.14468(15) ?
Pr1 Rh1 1_554 3.14468(15) ?
Pr1 Rh1 1_455 3.14468(15) ?
Rh1 B1 13_666 2.21511(9) ?
Rh1 B1 1_545 2.21511(8) ?
Rh1 B1 13_665 2.21511(9) ?
Rh1 B1 1_546 2.21511(9) ?
Rh1 Rh1 2_655 2.73378(16) ?
Rh1 Rh1 2_545 2.73378(16) ?
Rh1 Rh1 3_665 2.73378(16) ?
Rh1 Rh1 3_655 2.73378(16) ?
Rh1 Rh1 1_556 3.10837(16) ?
Rh1 Rh1 1_554 3.10837(16) ?
_cod_database_fobs_code 2243958