#------------------------------------------------------------------------------
#$Date: 2021-12-22 05:13:15 +0200 (Wed, 22 Dec 2021) $
#$Revision: 271579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243960.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_2243960
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 'Sm Rh3 B2'
_chemical_formula_moiety 'Sm Rh3 B2'
_chemical_formula_sum 'B2 Rh3 Sm'
_chemical_formula_weight 480.70
_chemical_name_systematic
;
Samarium 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 5.4438(2)
_cell_length_b 5.4438(2)
_cell_length_c 3.11901(12)
_cell_measurement_reflns_used 649
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 40.0590
_cell_measurement_theta_min 4.3050
_cell_volume 80.048(5)
_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 0.0110
_diffrn_reflns_av_unetI/netI 0.0070
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 5
_diffrn_reflns_limit_l_min -3
_diffrn_reflns_number 696
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 40.132
_diffrn_reflns_theta_min 4.323
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 32.606
_exptl_absorpt_correction_T_max 0.542
_exptl_absorpt_correction_T_min 0.324
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour metallic
_exptl_crystal_density_diffrn 9.972
_exptl_crystal_description block
_exptl_crystal_F_000 207
_exptl_crystal_size_max 0.058
_exptl_crystal_size_mid 0.046
_exptl_crystal_size_min 0.020
_refine_diff_density_max 1.756
_refine_diff_density_min -0.972
_refine_ls_extinction_coef 0.034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2016)
;
_refine_ls_goodness_of_fit_ref 1.130
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 9
_refine_ls_number_reflns 129
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.130
_refine_ls_R_factor_all 0.0128
_refine_ls_R_factor_gt 0.0122
_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^)+(0.0213P)^2^+0.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0317
_refine_ls_wR_factor_ref 0.0318
_reflns_number_gt 128
_reflns_number_total 129
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5627sup1.cif
_cod_data_source_block III
_cod_original_cell_volume 80.047(7)
_cod_original_formula_sum 'Sm Rh3 B2'
_cod_database_code 2243960
_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 11841.5 93.5866 2
0 0 2 59524.1 352.318 2
0 0 3 2013.56 57.2438 2
0 0 4 19117.2 218.428 2
0 0 5 243.743 25.5321 2
0 1 0 856.516 15.4758 1
0 1 0 822.867 15.0343 3
1 0 0 840.398 15.6026 4
0 1 1 30388.3 162.295 3
1 0 1 30519.7 165.649 4
0 -1 -1 30236.8 154.515 1
0 -1 1 30057.9 156.578 1
1 -1 -1 30258.6 175.408 2
1 0 -1 30126.1 151.566 4
0 -1 -1 30179.7 176.173 2
-1 1 -1 29979.0 175.624 2
-1 1 1 29902.1 180.588 2
1 -1 1 30399.9 181.395 2
1 0 1 30461.4 184.429 2
0 -1 -2 788.624 15.5173 4
-1 1 2 789.933 29.1116 2
0 1 2 851.859 17.0897 3
1 -1 2 849.414 29.9037 2
0 -1 2 842.656 29.2850 2
1 0 -2 924.337 12.9889 1
1 0 2 856.146 31.1548 2
1 0 2 848.760 12.7757 1
-1 1 3 10059.6 134.112 2
0 -1 3 10615.1 138.392 2
1 -1 3 10484.1 134.013 2
1 0 3 10296.7 134.485 2
1 0 3 10332.8 60.3219 3
1 -1 4 481.955 31.9254 2
1 0 4 536.817 33.5295 2
-1 1 4 505.153 33.4097 2
0 -1 4 472.182 32.2584 2
1 0 5 3258.10 90.8462 2
1 -1 5 3103.66 87.1520 2
-1 1 5 3249.98 92.1067 2
0 -1 5 3178.51 89.9091 2
1 1 0 2360.82 33.6032 1
1 1 1 31767.7 181.425 1
2 -1 1 31318.0 189.074 2
1 1 -1 31208.1 178.584 1
1 -2 -1 30706.0 184.441 2
-2 1 -1 31677.7 181.527 2
1 -2 -1 31288.9 176.919 3
-1 -1 1 31086.5 174.688 4
-1 2 1 31639.2 184.447 2
1 -2 1 30747.0 181.962 2
1 -2 1 31320.0 185.519 3
-2 1 1 31823.4 185.531 2
1 -2 2 1372.89 37.1410 2
-2 1 2 1433.07 39.0094 2
1 -2 2 1453.72 26.1636 1
1 1 -2 1404.67 20.1035 3
1 1 -2 1425.37 24.5204 1
2 -1 2 1409.29 40.0619 2
1 1 2 1450.54 26.9403 1
1 1 2 1483.59 44.2878 2
1 -2 2 1419.91 27.0585 3
-1 2 2 1540.21 41.6784 2
2 -1 2 1394.33 29.9034 4
1 -2 -2 1441.56 23.9882 1
-1 -1 2 1431.20 39.5187 2
-1 2 3 11250.7 143.584 2
1 -2 3 10982.4 62.3650 4
-1 -1 3 11445.7 143.861 2
1 -2 3 11492.2 141.201 2
-2 1 3 10883.7 140.862 2
2 -1 3 11439.5 141.611 2
2 -1 3 11445.1 87.3518 4
1 1 3 11488.5 93.0852 3
1 1 3 11521.7 149.712 2
1 1 4 686.712 39.1511 2
-2 1 4 792.636 42.3983 2
-1 -1 4 706.404 39.8825 2
1 -2 4 810.936 41.0086 2
-1 2 4 758.936 40.4534 2
2 -1 5 3616.21 94.4829 2
-1 2 5 3610.93 97.5050 2
-2 1 5 3623.49 97.0030 2
1 1 5 3563.68 96.5138 2
1 -2 5 3566.97 93.0928 2
-1 -1 5 3679.59 99.4871 2
0 2 0 83539.2 421.798 3
2 0 0 84280.5 425.408 4
2 -2 1 11309.9 90.6410 2
2 0 -1 11199.2 87.3586 4
0 2 1 11606.7 97.7104 3
2 0 1 11207.9 98.9286 4
0 2 -1 11428.8 92.0711 3
-2 2 1 11343.0 89.9888 2
2 0 2 47776.3 279.024 4
0 -2 2 48668.4 308.171 2
2 0 2 47987.4 264.079 1
2 -2 -2 47965.8 251.065 3
2 0 -2 48357.3 256.276 1
2 0 2 48445.3 322.735 2
0 2 2 47818.7 276.495 3
2 -2 2 48191.6 302.428 2
-2 2 2 48441.8 307.391 2
-2 0 2 47120.7 310.639 2
2 -2 3 2521.24 62.3214 2
2 -2 3 2547.39 36.4163 4
2 0 3 2570.52 67.5200 2
0 -2 3 2504.38 63.7787 2
2 -2 3 2407.46 24.3830 1
-2 2 3 2547.35 65.1958 2
0 2 3 2421.33 65.7684 2
-2 0 3 2474.94 65.1342 2
0 -2 4 14748.0 186.660 2
2 0 4 15039.8 192.601 2
2 -2 4 15152.7 184.931 2
0 2 4 15460.5 195.814 2
-2 0 5 462.010 36.0598 2
2 -2 5 406.723 31.2761 2
0 2 5 394.291 33.1492 2
0 -2 5 477.695 35.1466 2
2 0 5 440.403 33.7407 2
-2 2 5 425.812 33.4678 2
2 1 0 706.679 22.5102 4
1 2 0 715.321 23.0329 1
2 1 0 738.613 23.2895 1
-3 2 0 725.990 11.6690 2
2 -3 0 715.907 12.2848 2
2 -3 1 20407.9 134.782 2
2 1 1 19964.2 155.919 4
2 1 -1 20821.8 150.087 1
-3 2 1 20601.3 136.549 2
3 -2 1 20663.0 136.687 2
1 2 -1 20478.1 145.604 3
1 2 1 20725.3 156.452 1
2 1 1 21085.9 153.702 1
-2 3 1 20528.8 129.685 2
-3 2 -1 20659.0 132.777 2
2 -3 -1 20427.5 137.940 2
1 2 -1 20714.3 150.888 1
-1 3 2 563.978 25.1004 2
2 -3 2 825.076 29.0119 2
2 1 -2 621.500 20.7685 1
-3 1 2 624.148 26.7328 2
3 -1 2 676.255 28.9017 2
3 -1 2 597.890 23.9674 4
1 -3 2 572.995 25.0296 2
1 2 -2 626.046 18.7705 3
-2 3 2 579.527 24.2033 2
-3 2 2 609.573 26.3556 2
3 -2 2 814.231 29.0346 2
3 -1 -2 590.139 18.0668 4
2 1 2 606.228 21.7814 1
1 2 2 561.034 23.2640 3
-2 3 3 8077.24 118.011 2
2 1 3 8666.57 134.367 2
2 -3 3 8424.24 117.527 2
3 -1 3 8472.46 73.4791 1
3 -1 3 8679.12 93.5284 4
-3 1 3 8477.47 127.295 2
3 -2 3 8215.20 115.918 2
3 -1 -3 8356.35 74.1709 1
-3 2 3 8698.78 126.211 2
1 -3 3 8464.20 121.759 2
3 -2 3 8742.19 90.8452 4
1 2 3 8466.23 96.4692 3
3 -1 3 8304.52 123.045 2
-1 -2 3 8581.22 127.365 2
2 1 4 441.145 32.1622 2
-1 3 4 362.090 28.3612 2
3 -1 4 363.426 27.8625 2
2 -3 4 374.203 27.5433 2
-3 1 4 402.533 30.9729 2
1 -3 4 361.095 28.3646 2
-2 3 4 414.638 30.5047 2
3 -2 4 392.458 28.1769 2
-1 -2 4 388.990 31.0235 2
-3 2 4 393.379 29.6785 2
-1 3 5 2719.08 84.1885 2
-2 3 5 2800.11 83.2023 2
3 -1 5 2792.77 82.2168 2
-3 2 5 2783.89 83.7871 2
3 -2 5 2782.31 80.3013 2
2 -3 5 2674.53 78.9932 2
-3 1 5 2698.88 84.0242 2
2 1 5 2828.03 86.4584 2
1 -3 5 2691.08 80.6273 2
-1 -2 5 2758.05 86.4119 2
3 0 0 1539.39 37.4417 4
0 3 0 1518.63 36.4721 3
3 0 -1 21513.9 159.576 4
-3 3 1 21104.7 125.804 2
3 -3 1 20952.4 132.496 2
0 3 -1 21069.4 161.498 3
3 0 1 20944.7 173.912 4
0 3 1 21120.9 169.330 3
3 0 -2 1089.75 29.5312 1
-3 3 2 1143.87 34.0296 2
3 -3 2 1063.09 32.3274 2
3 0 -2 1109.89 25.9776 4
0 3 2 1141.12 35.2439 3
3 0 2 1087.22 34.3191 4
3 0 2 1037.18 30.5804 1
3 0 3 9400.72 86.7605 1
3 0 -3 9245.33 85.1340 1
0 -3 3 8913.10 129.074 2
-3 3 3 9349.50 128.183 2
3 0 3 9330.07 140.054 2
3 -3 3 9253.04 120.583 2
0 3 3 9359.65 139.718 2
-3 0 3 9265.88 135.000 2
0 3 4 675.177 40.0277 2
-3 3 4 631.769 36.7212 2
3 0 4 609.478 37.7041 2
3 -3 4 576.117 33.1610 2
-3 0 4 614.147 39.0099 2
0 -3 4 589.933 36.8901 2
0 3 5 3162.39 92.0928 2
3 0 5 2997.11 87.4896 2
-3 0 5 3073.38 91.7246 2
3 -3 5 3000.03 82.4608 2
-3 3 5 3108.49 87.6264 2
0 -3 5 3139.71 90.2623 2
-4 2 0 60593.4 298.723 2
2 2 0 60563.3 360.159 1
2 2 -1 5567.85 77.5007 1
2 2 1 5278.74 77.4622 1
2 -4 2 39646.6 263.796 2
-2 4 2 38782.2 256.992 2
4 -2 2 38714.9 270.554 2
-4 2 2 38186.6 268.669 2
2 2 -2 38761.7 240.518 3
2 2 2 39060.3 267.335 1
2 2 -2 37883.7 255.385 1
-2 -2 3 1562.56 55.1615 2
-2 4 3 1552.47 50.2785 2
-4 2 3 1572.84 53.1572 2
4 -2 3 1573.03 51.2111 2
2 2 3 1456.95 42.6917 3
2 -4 3 1545.89 50.1697 2
2 -4 4 14258.5 180.441 2
-2 4 4 14104.3 183.870 2
4 -2 4 14047.5 177.833 2
-4 2 4 14014.2 187.114 2
-2 -2 4 14220.2 196.678 2
-2 4 5 252.633 26.9607 2
4 -2 5 278.865 26.3663 2
-4 2 5 241.050 26.0737 2
2 -4 5 294.196 26.5927 2
-2 -2 5 264.647 29.0370 2
1 3 0 435.614 21.9385 1
3 1 0 440.288 21.8710 1
3 1 0 466.190 22.2221 4
1 3 0 468.371 22.0093 3
4 -1 -1 15039.3 142.301 4
3 -4 -1 15161.4 100.618 2
-4 3 -1 14929.5 101.424 2
3 1 1 15061.2 146.323 1
3 1 -1 15093.9 140.710 1
-4 3 1 15090.5 103.990 2
1 3 -1 15208.4 142.200 1
1 3 -1 14996.7 137.906 3
-1 4 1 15039.6 151.476 3
3 -4 1 14939.9 104.768 2
1 3 1 14952.3 144.613 3
-3 4 2 421.498 19.2049 2
4 -3 2 459.464 21.1791 2
-4 1 2 372.818 21.6202 2
1 -4 2 440.891 22.8093 2
3 1 -2 402.700 20.0287 1
3 1 2 410.256 21.6590 1
4 -1 -2 464.081 19.5496 4
-4 3 2 454.093 22.2425 2
3 -4 2 425.709 20.1966 2
1 3 -2 390.822 18.6816 3
1 3 2 414.158 23.3014 3
-4 1 3 7008.63 116.426 2
1 -4 3 6901.67 110.998 2
4 -1 3 6978.96 95.1394 4
-3 4 3 7089.35 107.019 2
4 -3 3 7017.35 105.084 2
-3 -1 3 6971.72 119.062 2
-1 -3 3 6810.39 117.236 2
4 -1 3 7023.57 81.9021 1
1 3 3 6899.94 100.157 3
4 -1 -3 6834.51 80.2082 1
3 1 3 7171.60 85.3121 1
3 1 -3 7152.48 83.4426 1
-4 3 3 7049.11 111.345 2
3 -4 3 7076.29 104.683 2
4 -1 4 280.252 25.3915 2
-3 4 4 308.531 25.7968 2
4 -3 4 303.760 24.3324 2
-4 3 4 307.590 26.3069 2
3 -4 4 280.465 23.7447 2
-1 -3 4 275.326 26.7017 2
1 -4 4 269.467 24.6403 2
-4 1 4 265.958 26.0937 2
-3 -1 4 278.000 26.8161 2
1 -4 5 2338.84 76.3832 2
-3 -1 5 2412.25 82.3135 2
-3 4 5 2432.61 75.9940 2
-4 3 5 2515.69 76.7162 2
3 -4 5 2381.31 71.5074 2
-1 -3 5 2434.74 81.6548 2
-4 1 5 2388.38 78.9289 2
4 -3 5 2484.08 73.0803 2
0 4 0 48646.6 320.351 3
4 0 0 48167.4 326.970 4
4 0 -1 6068.91 86.3833 4
0 4 -1 6076.30 89.5471 3
0 4 1 6133.83 96.1657 3
4 0 -2 29967.7 224.202 1
-4 4 2 29957.3 199.868 2
4 -4 2 30413.1 207.130 2
4 0 -2 30451.9 210.257 4
4 0 2 30348.1 244.797 4
0 4 2 30071.9 248.214 3
4 0 2 29755.3 230.031 1
-4 0 3 2117.35 64.3810 2
0 -4 3 2099.12 63.1527 2
-4 4 3 2084.49 55.0382 2
4 0 3 2166.05 47.5557 1
4 -4 3 1998.57 52.1288 2
4 0 -3 2089.02 45.3188 1
-4 4 4 11733.2 160.415 2
4 -4 4 11410.0 149.711 2
-4 0 4 11467.1 176.048 2
0 -4 4 11456.7 172.515 2
-4 4 5 374.051 29.6062 2
2 3 0 390.621 23.0241 3
3 -5 0 449.096 14.0220 2
-5 3 0 367.753 9.91798 2
3 2 0 473.471 25.3567 1
2 3 1 11604.9 137.451 1
-5 3 1 11550.2 96.8100 2
3 -5 1 11658.6 94.0091 2
3 2 1 11586.3 139.374 1
3 2 -1 11771.8 135.128 1
2 3 -1 12051.2 137.496 1
2 3 -1 11654.6 129.512 3
3 2 -2 340.893 19.0537 3
3 2 -2 306.132 19.5325 1
5 -2 -2 330.709 19.3968 4
-5 2 2 308.428 20.1985 2
2 -5 2 364.979 20.9362 2
5 -2 2 326.266 22.5268 4
-5 3 2 332.274 20.0663 2
3 -5 2 334.704 19.2497 2
2 3 -2 334.437 19.1025 3
3 2 2 322.259 21.5700 1
2 3 2 342.434 23.8815 3
3 -5 3 5730.52 95.7561 2
3 2 3 5965.92 101.031 3
-2 -3 3 5702.71 112.345 2
-5 2 3 5859.05 107.151 2
-5 3 3 5835.37 102.635 2
5 -2 3 5863.21 93.8652 4
5 -3 3 5679.58 89.9072 4
2 -5 3 5788.78 101.736 2
2 3 3 5652.87 96.9695 3
-2 -3 4 213.583 24.6758 2
5 -3 4 218.682 21.5815 2
-5 2 4 242.459 24.8680 2
-5 3 4 247.688 23.7689 2
3 -5 4 244.372 22.4241 2
2 -5 4 247.241 23.6489 2
4 1 0 655.277 31.1767 1
4 1 0 664.646 31.0985 4
5 -1 0 682.934 33.9070 4
1 4 0 671.751 30.9044 3
4 1 1 12523.6 148.484 1
4 -5 1 12527.8 71.6143 2
4 1 -1 12675.7 142.531 1
5 -1 -1 12570.4 142.710 4
1 4 -1 12539.7 140.986 3
-5 4 2 581.422 21.1116 2
4 -5 2 600.494 22.1015 2
5 -1 2 671.770 33.8063 4
4 1 2 564.578 28.9684 1
4 1 -2 543.411 26.5910 1
1 4 -2 596.665 27.2835 3
1 4 2 562.658 31.1055 3
5 -1 -2 591.344 25.8736 4
-5 1 3 6781.60 118.325 2
1 -5 3 6327.90 110.069 2
-4 5 3 6465.84 92.9173 2
5 -4 3 6379.15 94.6011 2
5 -1 3 6117.48 86.4511 1
-4 -1 3 6430.03 119.904 2
-1 -4 3 6864.42 123.823 2
5 -1 -3 6437.20 90.0036 1
-5 4 3 6473.09 99.0776 2
4 -5 3 6199.73 91.7464 2
5 -1 3 6197.67 98.0990 4
1 4 3 6521.40 108.851 3
4 1 3 6521.51 94.1695 1
4 1 -3 6452.41 90.6904 1
-4 -1 4 325.536 29.7717 2
-1 -4 4 353.779 30.7873 2
-4 5 4 338.456 25.6821 2
-5 4 4 394.340 28.0372 2
-5 1 4 386.044 32.0123 2
1 -5 4 339.706 28.8939 2
5 0 0 293.012 22.4725 4
0 5 0 294.444 22.7780 3
5 0 1 9168.20 130.621 1
5 0 -1 9088.61 119.661 4
5 0 -1 9158.03 126.532 1
0 5 -1 8866.87 125.272 3
0 5 1 9046.75 133.941 3
5 0 -2 246.416 19.2217 1
5 0 2 251.180 20.0194 1
5 0 2 233.699 20.6131 4
0 5 2 264.598 22.8861 3
-5 5 3 4528.42 71.8719 2
-5 0 3 4643.27 99.4338 2
0 -5 3 4832.56 99.5575 2
5 0 3 4627.37 79.2838 1
5 0 -3 4574.66 78.5667 1
-5 0 4 170.431 22.5271 2
0 -5 4 193.878 23.3193 2
3 3 0 417.847 26.9789 1
3 3 -1 10646.3 134.640 3
-6 3 1 10727.0 101.886 2
3 -6 1 10966.5 98.9346 2
3 3 -1 10870.6 141.863 1
3 3 2 366.259 27.2938 3
3 3 2 399.894 27.4374 1
3 3 -2 397.616 25.3143 1
-6 3 2 423.227 23.2973 2
3 3 -2 462.765 25.2442 3
3 -6 2 403.950 21.0985 2
-3 -3 3 5438.03 112.823 2
6 -3 3 5529.17 96.1634 4
3 -6 3 5303.57 90.7631 2
-6 3 3 5469.92 99.9332 2
3 3 3 5716.58 108.172 3
-3 -3 4 263.940 27.8209 2
-6 3 4 260.732 24.6672 2
2 4 0 29788.6 263.847 1
4 2 0 30590.9 265.136 1
6 -2 0 30297.9 276.215 4
2 4 0 29932.9 264.737 3
4 2 1 4299.35 91.8470 1
4 2 -1 4317.28 87.6491 1
6 -2 -1 4397.17 89.7145 4
2 4 -1 4353.00 86.1346 3
4 2 -2 21802.3 194.435 3
4 2 2 22060.8 219.224 1
4 2 -2 21624.7 206.066 1
-6 2 2 22075.9 203.496 2
2 -6 2 21571.6 191.040 2
-6 4 2 21844.3 159.101 2
6 -2 -2 22240.5 200.392 4
6 -2 2 21606.5 220.036 4
2 4 -2 21833.9 199.804 3
2 4 2 21634.2 229.757 3
6 -2 3 1663.51 46.3229 1
-4 -2 3 1620.65 60.3860 2
-2 -4 3 1695.81 62.0602 2
-6 4 3 1741.30 48.9564 2
4 2 3 1823.08 53.1855 1
6 -2 3 1762.69 54.4934 4
4 2 -3 1741.38 50.3994 1
6 -2 -3 1703.51 49.0970 1
6 -4 3 1746.98 53.1607 4
2 4 3 1816.29 61.0692 3
-6 2 3 1737.03 59.1291 2
2 -6 3 1689.24 54.3853 2
-4 -2 4 8965.54 158.280 2
-2 -4 4 8856.79 157.688 2
2 -6 4 8667.45 136.943 2
-6 2 4 8988.54 149.880 2
5 1 0 176.489 19.1185 1
6 -1 0 166.581 19.6343 4
1 5 0 151.524 17.7576 3
6 -1 -1 8121.79 126.577 4
1 5 -1 7820.93 121.036 3
5 1 1 7759.75 126.580 1
5 1 -1 7660.69 121.133 1
6 -1 2 161.069 17.3473 1
6 -1 2 133.224 17.2537 4
5 1 2 142.657 17.0412 1
5 1 -2 157.016 16.7305 1
6 -1 -2 142.436 14.6281 4
1 5 2 173.726 20.0387 3
6 -1 -2 209.739 19.3456 1
6 -1 -3 4337.83 80.5260 1
-6 1 3 4235.60 96.8178 2
1 5 3 4325.45 97.5577 3
1 -6 3 4208.04 90.6070 2
6 -1 3 4126.38 86.4586 4
-5 -1 3 4095.03 97.3779 2
-1 -5 3 4067.40 96.4519 2
6 -1 3 4047.47 75.4231 1
5 1 3 4189.76 81.0474 1
5 1 -3 4273.98 80.6779 1
-5 -1 4 123.729 20.3074 2
-1 -5 4 133.722 20.8043 2
-6 1 4 141.248 21.5360 2
1 -6 4 132.119 19.3441 2
6 0 0 27116.3 268.532 1
6 0 0 26543.7 259.990 4
0 6 0 26901.6 267.113 3
6 0 -1 2970.02 74.2944 4
0 6 1 2850.44 81.4025 3
6 0 1 2842.93 78.0507 1
6 0 -1 2929.66 77.2397 1
6 0 -2 18503.9 201.293 1
6 0 2 19252.7 221.758 4
6 0 2 18970.0 204.285 1
-6 0 3 1204.28 52.5923 2
6 0 3 1214.98 43.6255 1
0 -6 3 1279.37 51.7294 2
0 -6 4 7829.29 138.843 2
3 4 0 141.077 17.9778 1
3 4 0 135.333 17.2651 3
4 3 0 117.997 16.2806 1
4 3 -1 6203.12 109.929 3
-7 3 1 6562.10 82.5131 2
3 4 1 6046.11 119.410 1
3 4 -1 6215.45 117.875 1
7 -3 -1 6385.46 122.234 4
4 3 1 6274.75 122.035 1
4 3 -1 6007.72 114.179 1
3 4 -1 6330.93 112.975 3
4 3 2 132.348 18.7835 3
7 -3 -2 142.091 17.5859 4
4 3 2 109.015 17.4445 1
7 -3 2 157.096 19.4938 4
4 3 -2 120.992 16.3915 1
3 4 -2 121.673 15.3033 3
4 3 -2 119.832 14.8814 3
3 4 2 174.384 21.2280 3
-7 3 2 110.933 13.3619 2
7 -3 3 3682.29 85.9459 4
7 -4 3 3912.63 89.6822 4
3 4 3 3634.81 92.3835 3
4 3 3 3590.79 91.5519 3
5 2 0 339.387 28.0297 1
7 -2 0 401.149 31.0980 4
2 5 0 365.197 28.1240 3
5 2 1 6655.69 127.566 1
5 2 -1 6774.98 123.349 1
7 -2 -1 7045.43 126.050 4
2 5 -1 6695.95 121.053 3
5 2 2 274.380 24.8160 1
5 2 -2 342.433 23.8481 3
5 2 -2 292.432 24.0078 1
-7 2 2 326.910 24.3986 2
2 -7 2 292.371 20.5373 2
7 -2 -2 277.462 22.3689 4
7 -2 2 307.066 27.2659 4
2 5 -2 277.052 22.9367 3
2 5 2 285.166 27.0781 3
-5 -2 3 3688.46 95.6854 2
-2 -5 3 3614.43 92.8264 2
7 -2 3 3741.91 76.2077 1
7 -2 3 3746.09 84.8100 4
5 2 3 3760.23 82.5732 1
7 -5 3 3770.57 83.3510 4
2 5 3 3862.48 96.9257 3
-7 2 3 4010.06 92.8125 2
6 1 0 74.7682 15.0777 1
7 -1 0 64.1846 14.7316 4
1 6 0 80.7998 15.4305 3
7 -1 -1 5565.98 109.358 4
6 1 1 5496.95 116.685 1
1 6 -1 5451.82 112.729 3
6 1 -1 5524.03 113.617 1
7 -1 1 5514.75 114.415 1
7 -1 -1 5405.12 114.610 1
1 6 2 76.3787 16.3257 3
6 1 -2 114.197 16.3843 1
7 -1 -2 94.4668 14.1921 4
7 -1 2 79.3365 15.1955 4
7 -1 2 73.1993 13.5864 1
7 -1 -2 86.6381 14.7610 1
-7 1 3 3234.72 86.5725 2
1 -7 3 3129.27 77.3292 2
-6 -1 3 3254.57 91.6940 2
-1 -6 3 3147.64 87.4006 2
7 -1 3 2917.72 68.5899 1
6 1 3 2973.87 72.1596 1
7 0 0 89.0565 17.0165 1
7 0 0 353.599 30.5345 4
7 0 1 4133.42 102.216 1
7 0 -1 4258.44 102.967 1
7 0 2 158.447 19.8369 1
7 0 -2 92.2757 15.7598 1
-7 0 3 2683.76 81.4845 2
0 -7 3 2522.65 75.3716 2
4 4 0 19104.6 233.831 1
4 4 0 18816.4 225.684 3
4 4 1 2378.30 79.5424 1
4 4 -1 2342.08 75.5772 1
8 -4 -1 2502.75 82.4366 4
4 4 -1 2458.98 73.4996 3
8 -4 -2 14331.0 181.579 4
8 -4 2 14234.5 193.300 4
4 4 -2 14440.9 175.074 3
4 4 2 14316.5 204.987 3
8 -4 3 1035.48 46.6421 4
4 4 3 1068.62 51.5122 3
3 5 0 18.4241 9.45275 3
5 3 0 31.1246 10.3573 1
8 -3 0 46.5178 14.1819 4
5 3 -1 4756.79 102.642 3
8 -3 -1 4852.13 112.517 4
5 3 1 4865.68 115.161 1
5 3 -1 4799.94 109.710 1
3 5 -1 4796.65 105.768 3
3 5 -2 41.4522 11.6085 3
3 5 2 28.2175 12.3649 3
5 3 -2 54.6618 12.0076 3
5 3 2 39.4267 13.9500 3
5 3 2 46.1915 12.6079 1
5 3 -2 45.9819 12.0415 1
8 -3 -2 60.5697 13.3560 4
8 -3 2 39.0472 12.4771 4
-5 -3 3 2816.04 84.7341 2
-3 -5 3 2786.98 82.7318 2
8 -3 3 2773.91 75.6124 4
8 -5 3 2799.41 75.0305 4
3 5 3 2881.54 86.4143 3
5 3 3 2816.25 83.2196 3
6 2 0 15878.5 217.066 1
2 6 0 15987.8 214.557 3
6 2 1 2734.50 85.6786 1
6 2 -1 2816.73 83.4587 1
8 -2 -1 2947.04 86.6317 4
2 6 -1 2795.80 82.7788 3
6 2 -2 11962.6 154.796 3
8 -2 2 11436.6 162.950 1
8 -2 -2 11791.0 169.510 1
8 -2 -2 11432.1 151.222 4
8 -2 2 11764.1 174.908 4
2 6 2 11665.2 187.120 3
6 2 2 11313.0 169.365 1
6 2 -2 11697.6 167.493 1
6 2 3 1291.98 55.5011 3
8 -2 3 1215.73 51.1281 4
8 -6 3 1212.51 48.2389 4
2 6 3 1271.07 58.3983 3
1 7 0 82.6617 16.9797 3
8 -1 0 48.5598 14.5902 1
7 1 0 59.2842 15.4285 1
8 -1 0 88.4443 17.0659 4
7 1 1 4235.82 107.097 1
8 -1 -1 4476.53 104.749 4
7 1 -1 4703.20 111.394 1
8 -1 1 4370.62 105.972 1
8 -1 -1 4404.54 109.004 1
7 1 2 86.4285 16.1343 1
-8 1 2 82.4112 15.6313 2
8 -1 -2 66.5969 14.3639 1
8 -1 2 81.2487 16.9344 4
8 -1 2 92.4087 15.7425 1
7 1 -2 90.8463 16.3394 1
8 0 0 12181.0 192.831 1
8 0 1 2339.96 80.1966 1
8 0 -1 2446.10 82.6505 1
4 5 0 33.1692 12.0810 3
5 4 0 33.9730 12.4847 1
9 -4 0 29.8742 13.8421 4
9 -5 0 37.4360 14.0239 4
5 4 1 3201.53 98.0826 1
5 4 -1 3147.69 93.1898 1
9 -4 -1 3560.23 106.312 4
9 -5 -1 3211.40 96.1455 4
4 5 -1 3211.24 89.4659 3
5 4 -1 3202.77 88.5432 3
4 5 2 44.2801 13.5112 3
5 4 2 68.7426 16.4498 3
9 -4 2 57.1467 14.2373 4
9 -5 2 41.1142 12.9549 4
6 3 0 118.216 19.9488 3
3 6 0 59.8781 15.1960 3
6 3 0 110.051 20.0358 1
6 3 -1 3664.21 94.5316 3
9 -3 -1 3884.82 105.499 4
6 3 1 3757.45 106.609 1
6 3 -1 3647.81 101.472 1
3 6 -1 3782.05 99.2009 3
6 3 2 84.7872 16.4617 1
6 3 -2 72.9911 15.5461 1
9 -3 2 120.947 17.3996 1
9 -3 -2 76.8819 15.6699 1
2 7 0 40.5252 13.8201 3
9 -2 0 56.0292 15.4925 1
9 -2 0 57.7522 15.5305 4
7 2 0 50.4310 14.9634 1
7 2 1 2636.48 86.8096 1
7 2 -1 2697.38 86.5111 1
9 -2 1 2600.43 82.3771 1
9 -2 -1 2701.02 90.1683 1
9 -2 -1 2743.50 84.2301 4
0 0 0 0.00 0.00 0
TITL SmRhB_arc01 in P6/mmm
REM P6/mmm (#191 in standard setting)
CELL 0.71073 5.443764 5.443764 3.119007 90.0000 90.0000 120.0000
ZERR 1.00 0.000229 0.000229 0.000117 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 Sm
UNIT 2.00 3.00 1.00
SIZE 0.02 0.05 0.06
TREF
HKLF 4
END
;
_shelx_hkl_checksum 40240
_shelx_res_file
;
TITL prrhb132_a.res in P6/mmm
shelx.res
created by SHELXL-2016/6 at 17:22:23 on 15-Aug-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 5.443764 5.443764 3.119007 90.0000 90.0000 120.0000
ZERR 1.00 0.000229 0.000229 0.000117 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 Sm
UNIT 2 3 1
L.S. 10
PLAN 10
list 3
fmap 2 53
ACTA
REM OMIT -3 60
REM
REM
REM
WGHT 0.021300 0.048400
EXTI 0.034290
FVAR 2.26157
SM01 3 0.000000 0.000000 0.000000 10.04167 0.00841 0.00841 =
0.00658 0.00000 0.00000 0.00420
RH02 2 0.500000 0.000000 0.500000 10.12500 0.00502 0.00389 =
0.01287 0.00000 0.00000 0.00194
B1 1 0.333333 0.666667 0.000000 10.08333 0.00854 0.00854 =
0.01017 0.00000 0.00000 0.00427
HKLF 4
REM prrhb132_a.res in P6/mmm
REM R1 = 0.0122 for 128 Fo > 4sig(Fo) and 0.0128 for all 129 data
REM 9 parameters refined using 0 restraints
END
WGHT 0.0206 0.0563
REM Highest difference peak 1.756, deepest hole -0.972, 1-sigma level 0.261
Q1 1 0.5000 0.0000 0.6803 10.25000 0.05 1.76
Q2 1 0.0000 0.0000 0.1840 10.08333 0.05 1.29
Q3 1 0.0000 0.0000 -0.4082 10.08333 0.05 0.72
Q4 1 0.4437 0.0000 0.1004 10.50000 0.05 0.64
Q5 1 0.2678 0.5356 0.2698 10.50000 0.05 0.48
Q6 1 0.0000 0.2121 0.1839 10.50000 0.05 0.45
Q7 1 0.7348 0.0000 0.2907 10.50000 0.05 0.37
Q8 1 0.3333 0.6667 -0.1810 10.16667 0.05 0.23
Q9 1 0.6461 -0.1770 0.5000 10.25000 0.05 0.10
Q10 1 0.1692 0.8308 0.0000 10.25000 0.05 0.10
;
_shelx_res_checksum 58920
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
Sm Sm1 0.000000 0.000000 0.000000 0.00780(10) Uani d 1 . .
Rh Rh1 0.500000 0.000000 0.500000 0.00739(10) Uani d 1 . .
B B1 0.333333 0.666667 0.000000 0.0091(7) 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
Sm1 0.00841(12) 0.00841(12) 0.00658(14) 0.00420(6) 0.000 0.000
Rh1 0.00502(11) 0.00389(13) 0.01287(14) 0.00194(6) 0.000 0.000
B1 0.0085(10) 0.0085(10) 0.0102(15) 0.0043(5) 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'
Sm Sm -0.1638 3.4418 '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
Sm1 Sm1 Sm1 1_556 1_554 180.0 ?
Sm1 Sm1 Rh1 1_556 3_665 60.1890(10) ?
Sm1 Sm1 Rh1 1_554 3_665 119.8110(10) ?
Sm1 Sm1 Rh1 1_556 3_554 119.8110(10) ?
Sm1 Sm1 Rh1 1_554 3_554 60.1890(10) ?
Rh1 Sm1 Rh1 3_665 3_554 180.0 ?
Sm1 Sm1 Rh1 1_556 . 60.189(2) ?
Sm1 Sm1 Rh1 1_554 . 119.8110(10) ?
Rh1 Sm1 Rh1 3_665 . 51.4230(10) ?
Rh1 Sm1 Rh1 3_554 . 128.6 ?
Sm1 Sm1 Rh1 1_556 1_454 119.8110(10) ?
Sm1 Sm1 Rh1 1_554 1_454 60.189(2) ?
Rh1 Sm1 Rh1 3_665 1_454 128.6 ?
Rh1 Sm1 Rh1 3_554 1_454 51.4230(10) ?
Rh1 Sm1 Rh1 . 1_454 180.0 ?
Sm1 Sm1 Rh1 1_556 2 60.189(2) ?
Sm1 Sm1 Rh1 1_554 2 119.8110(10) ?
Rh1 Sm1 Rh1 3_665 2 51.4230(10) ?
Rh1 Sm1 Rh1 3_554 2 128.5770(10) ?
Rh1 Sm1 Rh1 . 2 97.428(2) ?
Rh1 Sm1 Rh1 1_454 2 82.572(2) ?
Sm1 Sm1 Rh1 1_556 2_544 119.8110(10) ?
Sm1 Sm1 Rh1 1_554 2_544 60.189(2) ?
Rh1 Sm1 Rh1 3_665 2_544 128.5770(10) ?
Rh1 Sm1 Rh1 3_554 2_544 51.4230(10) ?
Rh1 Sm1 Rh1 . 2_544 82.572(2) ?
Rh1 Sm1 Rh1 1_454 2_544 97.428(2) ?
Rh1 Sm1 Rh1 2 2_544 180.0 ?
Sm1 Sm1 Rh1 1_556 3 60.1890(10) ?
Sm1 Sm1 Rh1 1_554 3 119.8110(10) ?
Rh1 Sm1 Rh1 3_665 3 120.379(3) ?
Rh1 Sm1 Rh1 3_554 3 59.621(3) ?
Rh1 Sm1 Rh1 . 3 97.428(2) ?
Rh1 Sm1 Rh1 1_454 3 82.572(2) ?
Rh1 Sm1 Rh1 2 3 97.4280(10) ?
Rh1 Sm1 Rh1 2_544 3 82.5720(10) ?
Sm1 Sm1 Rh1 1_556 3_664 119.8110(10) ?
Sm1 Sm1 Rh1 1_554 3_664 60.1890(10) ?
Rh1 Sm1 Rh1 3_665 3_664 59.621(3) ?
Rh1 Sm1 Rh1 3_554 3_664 120.379(3) ?
Rh1 Sm1 Rh1 . 3_664 82.572(2) ?
Rh1 Sm1 Rh1 1_454 3_664 97.428(2) ?
Rh1 Sm1 Rh1 2 3_664 82.5720(10) ?
Rh1 Sm1 Rh1 2_544 3_664 97.4280(10) ?
Rh1 Sm1 Rh1 3 3_664 180.0 ?
Sm1 Sm1 Rh1 1_556 1_554 119.8110(10) ?
Sm1 Sm1 Rh1 1_554 1_554 60.1890(10) ?
Rh1 Sm1 Rh1 3_665 1_554 82.572(2) ?
Rh1 Sm1 Rh1 3_554 1_554 97.428(2) ?
Rh1 Sm1 Rh1 . 1_554 59.621(3) ?
Rh1 Sm1 Rh1 1_454 1_554 120.379(4) ?
Rh1 Sm1 Rh1 2 1_554 128.5770(10) ?
Rh1 Sm1 Rh1 2_544 1_554 51.4230(10) ?
Rh1 Sm1 Rh1 3 1_554 128.5770(10) ?
Rh1 Sm1 Rh1 3_664 1_554 51.4230(10) ?
Sm1 Sm1 Rh1 1_556 1_455 60.1890(10) ?
Sm1 Sm1 Rh1 1_554 1_455 119.8110(10) ?
Rh1 Sm1 Rh1 3_665 1_455 97.428(2) ?
Rh1 Sm1 Rh1 3_554 1_455 82.572(2) ?
Rh1 Sm1 Rh1 . 1_455 120.379(4) ?
Rh1 Sm1 Rh1 1_454 1_455 59.621(3) ?
Rh1 Sm1 Rh1 2 1_455 51.4230(10) ?
Rh1 Sm1 Rh1 2_544 1_455 128.5770(10) ?
Rh1 Sm1 Rh1 3 1_455 51.4230(10) ?
Rh1 Sm1 Rh1 3_664 1_455 128.5770(10) ?
Rh1 Sm1 Rh1 1_554 1_455 180.0 ?
B1 Rh1 B1 13_666 1_545 180.0 ?
B1 Rh1 B1 13_666 13_665 89.561(4) ?
B1 Rh1 B1 1_545 13_665 90.439(4) ?
B1 Rh1 B1 13_666 1_546 90.439(4) ?
B1 Rh1 B1 1_545 1_546 89.561(4) ?
B1 Rh1 B1 13_665 1_546 180.0 ?
B1 Rh1 Rh1 13_666 2_655 52.0690(10) ?
B1 Rh1 Rh1 1_545 2_655 127.9310(10) ?
B1 Rh1 Rh1 13_665 2_655 52.0690(10) ?
B1 Rh1 Rh1 1_546 2_655 127.9310(10) ?
B1 Rh1 Rh1 13_666 2_545 127.9310(10) ?
B1 Rh1 Rh1 1_545 2_545 52.0690(10) ?
B1 Rh1 Rh1 13_665 2_545 127.9310(10) ?
B1 Rh1 Rh1 1_546 2_545 52.0690(10) ?
Rh1 Rh1 Rh1 2_655 2_545 180.0 ?
B1 Rh1 Rh1 13_666 3_665 52.0690(10) ?
B1 Rh1 Rh1 1_545 3_665 127.9310(10) ?
B1 Rh1 Rh1 13_665 3_665 52.0690(10) ?
B1 Rh1 Rh1 1_546 3_665 127.9310(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_655 127.9310(10) ?
B1 Rh1 Rh1 1_545 3_655 52.0690(10) ?
B1 Rh1 Rh1 13_665 3_655 127.9310(10) ?
B1 Rh1 Rh1 1_546 3_655 52.0690(10) ?
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 45.2190(10) ?
B1 Rh1 Rh1 1_545 1_556 134.781(2) ?
B1 Rh1 Rh1 13_665 1_556 134.7810(10) ?
B1 Rh1 Rh1 1_546 1_556 45.2190(10) ?
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_554 134.781(2) ?
B1 Rh1 Rh1 1_545 1_554 45.219(2) ?
B1 Rh1 Rh1 13_665 1_554 45.2190(10) ?
B1 Rh1 Rh1 1_546 1_554 134.7810(10) ?
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 Sm1 13_666 . 110.498(2) ?
B1 Rh1 Sm1 1_545 . 69.5020(10) ?
B1 Rh1 Sm1 13_665 . 69.5010(10) ?
B1 Rh1 Sm1 1_546 . 110.4990(10) ?
Rh1 Rh1 Sm1 2_655 . 115.7110(10) ?
Rh1 Rh1 Sm1 2_545 . 64.3 ?
Rh1 Rh1 Sm1 3_665 . 64.2890(10) ?
Rh1 Rh1 Sm1 3_655 . 115.7 ?
Rh1 Rh1 Sm1 1_556 . 119.811(2) ?
Rh1 Rh1 Sm1 1_554 . 60.189(2) ?
B1 Rh1 Sm1 13_666 1_656 69.502(2) ?
B1 Rh1 Sm1 1_545 1_656 110.4980(10) ?
B1 Rh1 Sm1 13_665 1_656 110.4990(10) ?
B1 Rh1 Sm1 1_546 1_656 69.5010(10) ?
Rh1 Rh1 Sm1 2_655 1_656 64.3 ?
Rh1 Rh1 Sm1 2_545 1_656 115.7 ?
Rh1 Rh1 Sm1 3_665 1_656 115.7 ?
Rh1 Rh1 Sm1 3_655 1_656 64.3 ?
Rh1 Rh1 Sm1 1_556 1_656 60.1890(10) ?
Rh1 Rh1 Sm1 1_554 1_656 119.8110(10) ?
Sm1 Rh1 Sm1 . 1_656 180.0 ?
Rh1 B1 Rh1 2_554 1_565 138.4250(10) ?
Rh1 B1 Rh1 2_554 1_564 75.862(3) ?
Rh1 B1 Rh1 1_565 1_564 89.562(4) ?
Rh1 B1 Rh1 2_554 2 89.562(4) ?
Rh1 B1 Rh1 1_565 2 75.862(3) ?
Rh1 B1 Rh1 1_564 2 138.4250(10) ?
Rh1 B1 Rh1 2_554 3_665 138.4250(10) ?
Rh1 B1 Rh1 1_565 3_665 75.862(3) ?
Rh1 B1 Rh1 1_564 3_665 138.4250(10) ?
Rh1 B1 Rh1 2 3_665 75.862(3) ?
Rh1 B1 Rh1 2_554 3_664 75.862(2) ?
Rh1 B1 Rh1 1_565 3_664 138.4250(10) ?
Rh1 B1 Rh1 1_564 3_664 75.862(3) ?
Rh1 B1 Rh1 2 3_664 138.4250(10) ?
Rh1 B1 Rh1 3_665 3_664 89.562(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
Sm1 Sm1 1_556 3.11901(12) ?
Sm1 Sm1 1_554 3.11901(12) ?
Sm1 Rh1 3_665 3.13699(10) ?
Sm1 Rh1 3_554 3.13699(10) ?
Sm1 Rh1 . 3.13699(10) ?
Sm1 Rh1 1_454 3.13699(10) ?
Sm1 Rh1 2 3.13699(10) ?
Sm1 Rh1 2_544 3.13699(10) ?
Sm1 Rh1 3 3.13699(10) ?
Sm1 Rh1 3_664 3.13699(10) ?
Sm1 Rh1 1_554 3.13699(10) ?
Sm1 Rh1 1_455 3.13699(10) ?
Rh1 B1 13_666 2.21397(6) ?
Rh1 B1 1_545 2.21397(6) ?
Rh1 B1 13_665 2.21396(6) ?
Rh1 B1 1_546 2.21396(6) ?
Rh1 Rh1 2_655 2.72188(11) ?
Rh1 Rh1 2_545 2.72188(11) ?
Rh1 Rh1 3_665 2.72188(11) ?
Rh1 Rh1 3_655 2.72188(11) ?
Rh1 Rh1 1_556 3.11901(13) ?
Rh1 Rh1 1_554 3.11901(12) ?
_cod_database_fobs_code 2243960