#------------------------------------------------------------------------------
#$Date: 2021-12-22 05:13:15 +0200 (Wed, 22 Dec 2021) $
#$Revision: 271579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243959.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_2243959
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 'Nd Rh3 B2'
_chemical_formula_moiety 'Nd Rh3 B2'
_chemical_formula_sum 'B2 Nd Rh3'
_chemical_formula_weight 474.59
_chemical_name_systematic
;
Neodymium 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 5.4527(2)
_cell_length_b 5.4527(2)
_cell_length_c 3.11066(13)
_cell_measurement_reflns_used 729
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 40.6520
_cell_measurement_theta_min 4.3110
_cell_volume 80.095(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 1.000
_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 0.0101
_diffrn_reflns_av_unetI/netI 0.0058
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 5
_diffrn_reflns_limit_l_min -3
_diffrn_reflns_number 827
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 40.216
_diffrn_reflns_theta_min 4.316
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 30.573
_exptl_absorpt_correction_T_max 0.611
_exptl_absorpt_correction_T_min 0.424
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour metallic
_exptl_crystal_density_diffrn 9.839
_exptl_crystal_description block
_exptl_crystal_F_000 205
_exptl_crystal_size_max 0.049
_exptl_crystal_size_mid 0.045
_exptl_crystal_size_min 0.023
_refine_diff_density_max 0.974
_refine_diff_density_min -2.464
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.147
_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 1.147
_refine_ls_R_factor_all 0.0125
_refine_ls_R_factor_gt 0.0121
_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^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0314
_refine_ls_wR_factor_ref 0.0315
_reflns_number_gt 130
_reflns_number_total 131
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5627sup1.cif
_cod_data_source_block II
_cod_original_cell_volume 80.096(8)
_cod_original_formula_sum 'Nd Rh3 B2'
_cod_database_code 2243959
_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 10495.2 51.0593 4
0 0 1 10683.9 64.8581 2
0 0 2 50130.9 163.805 4
0 0 2 50613.4 202.694 2
0 0 3 1971.60 52.9629 2
0 0 3 2075.03 41.7748 4
0 0 4 14408.5 172.692 2
0 0 4 14726.8 127.286 4
0 0 5 336.462 30.6756 2
1 -1 0 450.473 9.99254 1
1 -1 -1 23537.7 68.1227 1
0 1 -1 23745.7 72.7536 1
0 1 -1 23682.6 97.3199 3
-1 1 -1 23815.2 90.2552 2
1 -1 1 23628.9 68.9499 1
-1 1 1 23657.0 97.4402 4
1 0 -1 23531.8 88.4060 3
0 -1 -1 23746.5 98.3886 2
-1 1 1 23543.3 72.3304 3
1 -1 1 23526.5 97.3011 2
-1 1 1 23350.9 99.4154 2
1 -1 -1 23320.6 87.1492 2
1 -1 1 23517.9 50.7716 4
0 1 1 23591.5 92.4078 4
0 1 1 23436.7 72.3919 1
-1 0 -1 23564.9 77.1631 4
1 -1 2 407.021 7.78151 1
1 0 2 411.450 19.6678 2
1 -1 -2 413.061 7.95476 1
0 1 2 418.477 16.6230 4
1 -1 2 423.372 18.9301 2
0 1 -2 399.910 7.47563 1
0 -1 2 404.899 18.8015 2
0 1 2 424.590 8.07196 1
-1 1 2 458.013 17.9946 4
1 -1 2 411.260 12.3433 4
1 0 2 440.773 15.1908 4
1 -1 3 7661.84 102.432 2
0 -1 3 7633.90 76.3164 4
0 -1 3 7655.87 103.790 2
0 1 3 7621.11 84.1158 4
1 -1 3 7537.60 67.0401 4
1 0 3 7556.37 75.9110 4
-1 0 3 7522.23 84.5012 4
1 0 3 7465.16 104.736 2
-1 1 3 7607.18 88.4631 4
1 0 4 232.631 15.6500 4
-1 1 4 258.867 19.2494 4
1 -1 4 229.148 22.6111 2
0 -1 4 216.522 21.6098 2
0 1 4 221.099 17.3794 4
1 -1 4 230.512 13.9009 4
0 -1 4 239.657 15.9427 4
1 0 4 242.573 22.7672 2
-1 1 4 253.913 24.0514 2
-1 0 4 233.030 17.7071 4
0 -1 5 2191.46 76.8561 2
-1 1 5 2284.44 78.4849 2
0 1 5 2227.65 56.9890 4
-1 0 5 2266.01 57.6573 4
1 -1 5 2316.26 77.8658 2
-1 1 5 2387.53 62.7143 4
1 -2 0 1384.37 21.9641 1
1 -2 0 1337.66 17.9033 4
1 1 0 1312.27 26.2553 5
-1 2 0 1327.95 19.3268 4
1 -2 0 1328.73 17.5112 5
-2 1 -1 23923.5 100.959 2
-2 1 -1 23936.4 66.7381 4
1 -2 -1 23903.4 97.7452 2
1 -2 -1 23793.4 91.3376 1
-1 2 -1 24215.2 94.9168 1
2 -1 -1 23873.9 83.7316 3
-2 1 1 23881.9 76.7421 5
-1 2 1 23983.0 108.971 4
-1 2 1 23935.3 95.5829 1
1 -2 1 23755.7 91.3759 1
-1 2 2 812.586 28.1066 2
1 1 -2 804.164 17.8734 1
2 -1 2 745.856 26.2975 2
-2 1 2 759.454 26.3082 2
1 1 2 802.955 23.9446 4
1 -2 2 778.820 26.0439 2
1 1 -2 772.062 24.9293 3
-1 2 2 814.852 25.7934 4
1 1 2 791.931 17.9229 1
2 -1 3 8297.61 109.557 2
-2 1 3 7992.88 108.614 2
-2 1 3 8259.09 98.6878 4
-1 2 3 8205.46 97.3361 4
1 -2 3 8158.66 64.4431 4
-1 2 3 8198.57 113.539 2
1 -2 3 8427.95 108.140 2
1 1 3 8258.98 89.0381 4
-1 -1 3 8222.22 110.256 2
1 -2 4 413.523 29.6211 2
-2 1 4 410.098 25.0604 4
-2 1 4 451.965 31.4768 2
-1 -1 4 417.901 30.0040 2
-1 -1 4 424.732 23.0934 4
-1 2 4 417.901 25.4711 4
-2 1 5 2550.37 66.8978 4
1 -2 5 2606.46 83.7386 2
-1 2 5 2556.55 66.4745 4
-1 -1 5 2594.20 84.3536 2
-2 1 5 2513.31 84.6360 2
2 -2 0 70579.8 96.4161 3
-2 2 0 70563.8 136.261 4
0 2 1 9454.69 73.1940 4
2 -2 1 9350.71 59.1719 2
0 2 1 9558.60 67.5452 1
0 2 -1 9520.33 66.8990 1
-2 2 1 9522.90 61.7308 2
0 2 -2 38069.2 129.852 1
-2 2 2 38164.0 186.009 4
0 2 -2 37934.4 179.269 3
-2 2 2 37450.5 182.631 2
0 2 2 38155.1 175.080 4
2 -2 2 38061.2 176.547 2
0 2 2 37744.0 130.298 1
2 0 -2 38104.8 171.788 3
2 -2 3 2599.39 59.5246 2
2 -2 3 2518.05 30.5045 4
0 2 3 2459.14 52.9092 4
-2 2 3 2582.79 61.5392 2
-2 2 3 2552.54 55.8920 4
2 0 3 2496.40 22.9309 1
2 0 -3 2423.76 22.1563 1
0 -2 3 2483.43 60.8534 2
0 -2 4 11942.1 104.967 4
0 2 4 11770.9 130.340 4
-2 2 4 11959.4 138.494 4
-2 2 4 11973.0 161.452 2
0 -2 4 12170.4 159.671 2
-2 0 4 11635.3 159.726 2
-2 0 4 11860.5 132.177 4
2 -2 4 12008.6 156.222 2
-2 2 5 535.594 32.1558 4
0 -2 5 519.984 38.3654 2
-2 0 5 506.746 38.9132 2
-2 0 5 549.237 30.9111 4
-2 3 0 332.689 8.66502 3
2 1 0 321.629 16.4449 5
-2 3 0 336.605 11.6422 4
2 -3 0 346.208 10.8001 4
2 -3 0 356.383 10.0468 5
-1 3 -1 14927.5 95.7625 3
2 -3 -1 14984.5 75.2296 2
-2 3 1 14870.0 53.0790 5
-3 2 -1 14684.3 76.7365 2
-2 3 1 14534.2 98.5747 4
3 -2 -1 14854.9 54.5970 3
-1 3 1 15116.9 96.4447 1
-2 3 1 14929.3 94.3001 1
2 -3 1 14808.0 42.9683 4
-3 2 1 14897.8 82.3948 2
2 -3 1 14709.5 77.4884 2
1 2 -2 273.303 17.0142 3
1 -3 2 333.914 18.4634 2
3 -1 -2 302.699 15.4076 3
2 -3 2 276.038 15.7539 2
-1 3 2 298.845 13.2001 1
2 1 -2 320.183 18.0101 3
-2 3 2 294.119 17.6088 4
-3 2 2 285.182 16.8958 2
-3 1 2 298.975 18.6758 2
1 2 2 274.866 13.8760 1
-1 3 2 313.940 17.8006 4
2 -3 3 6250.95 93.3605 2
1 -3 3 6207.23 95.5908 2
-1 3 3 6081.89 89.2101 4
1 -3 3 6042.31 54.5452 4
2 1 3 6037.85 53.6000 1
-3 1 3 6213.71 99.8517 2
-3 2 3 6256.49 94.2499 4
-2 3 3 6055.88 90.7938 4
-1 -2 3 6106.69 101.254 2
-3 2 3 6111.11 97.1919 2
1 2 3 6138.41 52.6100 1
-3 1 4 181.503 21.9745 2
-3 2 4 169.331 20.6815 2
-1 -2 4 159.117 14.6669 4
-1 3 4 168.009 17.2650 4
1 -3 4 156.087 19.4727 2
2 -3 4 164.973 19.1432 2
-1 -2 4 163.266 20.8551 2
-2 3 4 170.500 17.6775 4
-2 -1 4 176.135 17.1564 4
-3 1 4 187.313 18.9848 4
-3 2 4 148.959 16.9462 4
-3 1 5 2024.33 78.1100 2
-2 3 5 2038.08 63.2042 4
2 -3 5 2055.63 72.1824 2
-1 3 5 2023.00 61.9993 4
1 -3 5 2042.26 73.7161 2
-1 -2 5 1976.33 74.9414 2
-3 2 5 1964.97 62.7639 4
-3 2 5 2098.20 78.0511 2
-3 1 5 2084.88 64.4820 4
0 3 0 793.994 23.5862 5
-3 3 0 779.105 17.6964 4
3 -3 1 15340.4 73.0978 2
0 3 1 15288.4 106.892 1
0 3 -1 15196.0 107.405 1
-3 3 1 15034.3 76.9402 2
-3 3 1 15196.6 106.343 4
3 0 -2 628.060 25.1492 3
0 3 2 597.070 20.8261 1
-3 3 2 568.764 22.9433 2
3 -3 2 608.414 22.9717 2
0 3 -2 578.381 20.2634 1
3 -3 3 6649.80 94.7771 2
0 3 3 6624.19 59.8820 1
-3 3 3 6722.20 100.258 4
-3 3 3 6617.10 99.5038 2
-3 0 3 6590.19 109.662 2
0 -3 3 6674.48 105.558 2
-3 3 4 296.465 26.2403 2
-3 3 4 335.090 25.7316 4
0 -3 4 326.727 28.2926 2
-3 0 4 306.846 29.2065 2
3 -3 4 331.697 25.8818 2
-3 0 4 342.837 25.5619 4
-3 0 5 2124.41 64.4608 4
0 -3 5 2335.79 80.2260 2
-3 3 5 2176.42 67.5762 4
-3 0 5 2326.51 84.4078 2
2 2 0 47833.0 224.718 5
-2 4 0 48063.6 197.876 1
-2 4 0 47677.1 139.431 3
-2 4 1 4514.57 61.3193 4
-2 4 1 4609.54 61.3850 1
2 -4 1 4596.15 37.2576 4
-2 4 -1 4517.06 55.0040 3
-2 4 1 4647.79 38.9937 5
-2 4 -1 4589.08 61.9387 1
2 2 -2 28804.2 190.643 3
-2 4 2 29219.0 155.548 1
-2 4 -2 28609.1 150.389 1
-4 2 -2 28653.0 83.1599 4
-4 2 2 28476.8 178.002 2
2 -4 2 28512.7 162.547 2
-2 -2 3 1556.15 56.4339 2
2 2 3 1581.40 34.4692 1
2 -4 3 1597.25 47.9312 2
2 2 -3 1530.61 33.5459 1
-4 2 3 1687.82 54.3574 2
-2 4 3 1613.34 50.4182 4
-4 2 3 1634.28 53.8312 4
2 2 -3 1600.71 51.1119 3
-2 4 4 10552.7 140.164 4
2 -4 4 10665.5 143.707 2
-4 2 4 10604.0 157.223 2
-2 -2 4 10622.0 166.420 2
-4 2 4 10842.3 151.225 4
-4 2 5 354.085 33.7907 2
2 -4 5 347.404 30.7724 2
-2 4 5 306.148 26.3685 4
-2 -2 5 319.251 33.0128 2
-4 2 5 289.205 26.7869 4
1 3 0 209.434 14.7810 1
3 -4 0 208.919 8.37328 5
-3 4 0 212.815 10.8842 4
3 1 0 213.731 15.5795 5
-1 4 0 228.690 14.9244 1
-3 4 1 10882.6 95.1110 4
-1 4 -1 10803.0 100.440 1
-1 4 1 10894.1 100.012 1
-1 4 -1 10917.5 94.7004 3
3 -4 1 10806.1 61.7049 2
1 3 -1 10666.7 105.191 1
1 3 1 10718.1 104.530 1
-4 3 -1 10862.0 41.7262 4
-1 4 1 10791.1 85.8894 5
-4 3 1 10793.1 66.2946 2
3 1 -1 10716.3 108.401 5
4 -1 -2 184.142 13.6606 3
3 -4 2 224.061 13.7567 2
-1 4 -2 193.014 13.2916 1
1 3 -2 177.074 16.0861 3
3 1 -2 169.842 15.2415 3
-1 4 2 175.131 12.8127 1
1 3 2 329.172 17.8031 1
-1 4 2 177.682 15.0683 4
-4 3 2 242.636 15.4288 2
-1 4 -2 191.880 15.4619 3
-1 -3 3 5063.77 100.321 2
1 -4 3 5003.97 88.9817 2
-3 4 3 5094.23 90.6308 4
-1 4 3 4867.06 86.7618 4
3 -4 3 4779.35 78.3579 2
-4 3 3 5201.61 94.1565 4
-4 1 3 5009.87 97.0652 2
1 3 3 5074.43 62.2587 1
-4 3 3 4819.58 84.8285 2
3 1 -3 4991.77 90.1006 3
1 3 -3 4909.50 60.9423 1
3 -4 4 133.052 17.1605 2
-4 3 4 97.5446 15.7886 4
-4 3 4 134.282 18.8758 2
-3 4 4 102.604 15.6037 4
1 -4 4 127.050 18.1027 2
-4 1 4 152.444 21.8378 2
-3 -1 4 123.416 20.1877 2
-1 -3 4 110.916 18.2475 2
-4 1 4 151.706 19.4975 4
-4 1 5 1634.73 71.6085 2
1 -4 5 1826.44 69.2778 2
-3 4 5 1671.19 60.0770 4
-1 -3 5 1789.22 73.5678 2
-3 -1 5 1753.17 75.7461 2
-4 3 5 1713.30 62.9075 4
-4 1 5 1698.78 62.3667 4
4 -4 0 35747.6 84.3830 5
0 4 0 35858.5 192.691 1
4 0 0 35498.2 191.918 5
-4 4 0 35475.3 138.294 4
0 4 1 5039.86 72.5593 5
-4 4 1 5098.72 67.9136 4
0 4 1 4919.77 71.4158 1
0 4 -1 4887.36 72.2551 1
4 0 -1 5059.35 73.7670 5
4 0 -2 23155.7 172.528 3
-4 4 2 23289.8 175.416 4
0 4 2 23319.9 153.988 1
0 4 -2 23128.9 151.843 1
0 4 -3 2000.38 41.0969 1
-4 4 3 1983.24 59.5501 4
0 4 3 1966.26 41.2904 1
-4 0 3 2031.55 67.3618 2
0 -4 3 1977.62 61.9140 2
-4 4 4 8685.70 136.465 4
-4 0 4 8722.38 156.700 2
0 -4 4 8760.13 146.736 2
-4 0 5 443.308 32.9982 4
-2 5 0 180.130 10.6001 3
3 2 0 186.414 16.7422 5
3 -5 0 199.331 7.63850 2
-2 5 0 193.082 15.4299 1
-3 5 0 177.856 14.0521 1
-2 5 -1 7951.83 81.3983 3
5 -3 -1 7666.60 42.1705 3
-3 5 1 7553.30 30.3405 3
-2 5 1 7730.29 90.7360 1
-3 5 1 7808.35 88.4132 4
-2 5 1 7810.98 62.1722 5
-5 3 1 7786.67 64.6159 2
3 -5 1 7709.96 57.7052 2
-2 5 -1 7875.50 91.5332 1
-2 5 -2 149.916 12.9978 1
2 3 -2 164.373 16.8631 3
3 2 -2 153.785 16.2200 3
2 3 -2 150.917 14.2371 1
2 3 2 153.016 14.5210 1
-3 5 2 136.256 4.86946 5
-3 5 2 158.837 15.1813 4
-2 5 2 159.323 13.2345 1
3 -5 2 161.604 12.1395 2
-5 3 2 140.528 12.7549 2
-2 5 2 171.078 11.0239 5
-5 2 2 173.157 15.3903 2
2 -5 2 162.526 13.4657 2
5 -2 -2 149.053 11.1826 3
3 2 -3 3973.54 86.1048 3
3 2 -3 4038.66 66.4941 1
3 2 3 4012.24 66.9518 1
3 -5 3 3931.09 71.2701 2
-2 5 3 3947.20 83.9219 4
-5 3 3 3932.91 79.9166 2
-3 5 3 3864.44 83.6464 4
2 3 3 3985.68 63.9923 1
2 3 -3 3942.04 62.5520 1
-5 2 3 4018.40 85.9659 2
2 -5 3 3943.81 75.6071 2
-5 3 3 4027.31 90.9992 4
2 3 -3 3908.09 86.4638 3
-5 3 4 89.2341 16.3935 2
-5 2 4 93.9175 17.5627 2
3 -5 4 82.9913 13.6948 2
-2 5 4 97.5901 15.8888 4
-3 5 4 101.507 16.4590 4
2 -5 4 114.792 17.1188 2
-5 3 4 108.084 17.8706 4
-5 2 4 124.883 19.5663 4
-2 -3 4 120.193 20.7704 2
1 4 0 338.039 21.3663 1
4 1 0 341.128 21.6983 5
5 -1 0 357.109 19.3866 5
1 4 0 345.251 21.5132 5
-5 4 0 334.446 15.2797 4
-4 5 0 366.560 15.7171 4
-1 5 0 384.640 21.8603 1
1 4 1 8766.50 112.384 5
-1 5 1 9095.41 103.462 1
-1 5 -1 8851.60 102.073 1
-1 5 -1 8982.74 97.0429 3
4 1 -1 8697.39 108.181 5
1 4 -1 8691.60 107.989 1
1 4 1 8802.09 108.018 1
-5 4 -1 8643.02 37.7266 4
-4 5 1 8706.75 94.4415 4
-5 4 1 8779.65 98.0898 4
-1 5 1 8789.51 86.5455 5
5 -1 -2 306.322 19.1011 3
4 1 -2 310.739 22.3948 3
4 -5 2 310.985 15.1894 2
-1 5 2 303.842 18.9084 1
-1 5 -2 305.007 19.1051 1
-1 5 2 267.265 17.3958 5
1 4 2 295.074 19.1996 1
1 4 -2 299.322 19.2771 1
-4 5 2 303.842 21.2563 4
-5 4 2 306.183 16.5932 2
-1 5 -2 344.517 22.1391 3
4 1 -3 4492.48 90.7570 3
1 4 3 4615.10 70.4801 1
1 4 -3 4577.46 68.9163 1
-1 5 3 4560.21 67.4602 1
-1 5 -3 4555.91 66.7816 1
4 -5 3 4624.82 74.6332 2
-5 4 3 4452.13 80.8050 2
-5 1 3 4426.08 97.6808 2
1 -5 3 4563.73 90.0015 2
1 4 -3 4618.89 95.6871 3
-4 5 4 181.552 21.3341 4
1 -5 4 188.371 22.3941 2
-5 1 4 189.563 25.1628 2
-5 4 4 176.280 21.5376 4
-4 -1 4 146.716 22.8884 2
-1 -4 4 180.361 23.8433 2
-5 1 4 177.641 23.0318 4
5 0 0 147.039 13.9534 5
-5 5 0 130.325 9.75127 4
0 5 0 134.612 13.8514 1
0 5 -1 6513.81 93.5670 3
5 0 -1 6222.82 89.5669 5
0 5 1 6297.90 88.4223 5
-5 5 1 6561.25 84.9766 4
0 5 1 6224.06 91.9908 1
0 5 -1 6354.35 93.2635 1
0 5 -2 121.959 14.8663 3
5 0 -2 135.236 15.0052 3
0 5 2 94.6470 12.9189 5
-5 5 2 133.804 14.9389 4
0 5 2 114.439 12.8675 1
0 5 -2 140.997 14.1188 1
-5 0 3 3455.47 93.9706 2
0 -5 3 3503.55 88.5145 2
0 5 -3 3360.75 61.8470 1
-5 5 3 3333.55 82.3036 4
0 5 3 3314.48 62.2432 1
5 0 -3 3266.11 74.9766 3
-5 0 4 92.2516 19.4472 2
0 -5 4 103.300 18.1697 2
-5 5 4 79.5095 15.8312 4
-3 6 0 228.806 18.1885 1
6 -3 0 247.660 13.7967 5
3 3 0 234.745 20.1543 5
-3 6 0 217.268 11.0475 3
-3 6 1 7036.30 46.1423 3
6 -3 -1 7075.59 57.1263 3
-3 6 1 7101.19 96.4588 1
-3 6 -1 7266.99 97.7368 1
3 3 -2 194.991 18.9185 1
3 3 2 218.374 19.7819 1
3 3 -2 199.571 20.1494 3
-3 6 2 235.091 19.6084 4
-6 3 2 184.315 14.9647 2
3 -6 2 199.425 13.5894 2
3 3 -3 3748.39 90.2748 3
3 3 3 3651.68 69.7761 1
3 3 -3 3691.95 70.0411 1
3 -6 3 3694.84 68.3900 2
-6 3 3 3709.33 76.7824 2
-6 3 4 112.785 17.5724 2
-6 3 4 127.310 20.8590 4
-3 -3 4 114.452 21.4836 2
-2 6 0 22313.9 133.647 3
2 4 0 22978.9 197.574 1
6 -4 0 22322.6 99.1268 5
4 2 0 23145.6 193.370 5
-2 6 0 22324.3 188.561 1
6 -2 0 22841.0 151.042 5
-2 6 -1 3657.48 62.1704 3
2 4 -1 3581.60 77.5006 1
2 4 1 3594.37 77.8121 1
2 4 1 3681.97 80.3068 5
-4 6 1 3596.51 64.5989 4
-2 6 1 3547.11 71.0038 1
-2 6 -1 3379.44 67.3385 1
-6 4 -1 3436.38 35.8165 4
-6 4 1 3621.91 69.5558 4
-6 2 2 15478.1 148.495 2
6 -2 -2 15752.8 120.052 3
2 -6 2 15609.5 135.213 2
2 4 -2 15981.5 176.776 3
4 2 -2 15609.6 171.584 3
-2 6 2 15566.8 103.647 5
2 4 2 15889.9 156.902 1
2 4 -2 15747.4 155.484 1
-6 4 2 15420.1 111.125 2
-4 6 2 15512.7 156.661 4
-6 4 2 15823.3 167.835 4
-2 6 2 15561.2 142.390 1
-2 6 -2 15642.6 143.447 1
2 4 -3 1552.04 58.8390 3
4 2 -3 1675.56 61.2514 3
4 2 -3 1603.96 48.7972 1
4 2 3 1575.65 48.2445 1
-6 4 3 1596.34 47.1843 2
-4 6 3 1633.81 57.2633 4
2 4 3 1601.63 46.0488 1
2 4 -3 1664.16 46.2963 1
-6 2 3 1553.23 54.2965 2
2 -6 3 1589.31 49.4229 2
-6 4 3 1612.23 60.0826 4
-4 6 4 6601.13 122.993 4
2 -6 4 6389.82 111.137 2
-6 2 4 6459.55 122.989 2
-6 4 4 6567.12 132.087 4
-6 2 4 6728.23 135.327 4
-4 -2 4 6438.21 140.708 2
-2 -4 4 6627.17 142.011 2
-1 6 0 47.3910 9.59494 1
6 -1 0 50.9921 8.97046 5
5 1 0 50.4654 10.0709 5
1 5 0 55.5675 10.7928 1
1 5 0 63.7899 11.0196 5
-6 5 0 49.3848 7.16849 4
-1 6 -1 5430.21 82.7047 3
-1 6 1 5287.66 89.6332 1
-1 6 -1 5453.91 91.0623 1
-1 6 1 5427.36 74.2033 5
1 5 1 5492.02 94.8130 5
1 5 1 5387.44 94.1499 1
1 5 -1 5599.59 95.6350 1
-5 6 1 5601.58 82.4193 4
-6 5 1 5407.49 83.0138 4
6 -1 -2 55.3872 9.75951 3
5 1 -2 58.2850 11.7750 3
1 5 2 92.0663 13.8464 5
1 5 -2 49.2408 10.2505 1
-1 6 -2 59.5741 10.6475 1
-1 6 2 46.0008 8.68185 5
1 5 2 54.2848 10.7869 1
-5 6 2 50.2551 10.2917 4
-6 5 2 44.7242 10.0933 4
-1 6 -2 79.9065 12.2084 3
-1 6 2 54.4388 10.1061 1
5 1 -3 2964.59 77.2947 3
-1 6 3 2977.87 61.3935 1
1 5 3 3057.16 64.5763 1
-1 6 -3 2922.72 60.2828 1
1 5 -3 2889.71 61.7568 1
-5 6 3 3000.18 79.3307 4
-6 5 3 2946.32 80.7921 4
-1 6 3 2826.33 60.8381 5
-6 1 3 2969.93 81.4647 2
1 -6 3 2904.04 74.6761 2
1 -6 4 46.1998 13.4786 2
-6 1 4 45.6397 14.4013 2
-5 -1 4 72.9994 17.9405 2
-1 -5 4 68.1796 17.2316 2
-6 1 4 50.3900 15.4314 4
-6 6 0 19408.7 124.845 4
0 6 0 19385.5 183.358 1
0 6 -1 2424.42 62.3267 3
0 6 1 2417.96 58.6091 5
-6 6 1 2384.27 55.7539 4
0 6 1 2522.81 66.6999 1
0 6 -1 2513.92 66.9768 1
0 6 -2 14249.8 164.283 3
0 6 2 13704.0 149.620 1
0 6 -2 13792.7 149.305 1
6 0 -2 14476.1 153.669 3
0 6 2 13984.2 148.547 5
-6 6 2 13918.3 156.245 4
-6 0 3 1132.10 53.2159 2
0 -6 3 1195.62 53.8757 2
0 6 3 1117.43 44.1927 5
0 6 -3 1079.80 37.8571 1
-6 6 3 1111.81 49.6399 4
6 0 -3 1207.49 46.1912 3
-6 0 4 6176.81 129.221 2
0 -6 4 6343.25 128.851 2
-3 7 0 51.0660 10.4414 1
7 -3 0 53.4647 8.43728 5
4 3 0 50.2709 11.3578 5
3 4 0 53.5947 12.3954 1
-3 7 0 59.7345 6.87513 3
3 4 -1 4426.82 96.6234 1
3 4 1 4182.19 94.1809 1
-3 7 1 4288.85 83.5021 1
-3 7 -1 4464.51 84.8031 1
3 4 1 4502.19 96.0468 5
4 3 1 4406.56 94.3019 5
-7 3 2 45.7200 8.82979 2
3 4 -2 45.2979 12.1293 3
4 3 -2 59.1092 13.1130 3
3 4 2 39.5933 11.3557 5
-7 4 2 72.0113 13.3682 4
3 4 2 36.9550 11.0398 1
3 4 -3 2389.16 76.3961 3
4 3 -3 2388.44 76.9156 3
4 3 -3 2277.61 61.4797 1
3 4 -3 2369.41 60.8348 1
-7 4 3 2415.30 76.3165 4
-7 3 3 2431.53 76.7584 4
-2 7 0 190.719 13.7300 3
2 5 0 174.729 19.0238 5
5 2 0 169.002 18.2229 5
7 -2 0 184.005 15.6411 5
2 5 0 170.612 19.4258 1
-2 7 0 176.886 18.0119 1
-7 5 0 157.054 12.8152 4
-2 7 -1 4734.87 76.6774 3
2 5 1 4803.38 97.1515 5
5 2 1 4757.84 97.3792 5
2 5 1 4517.55 95.0585 1
-2 7 1 4485.62 85.2035 1
-2 7 -1 4488.14 85.2269 1
-7 5 1 4773.71 84.0098 4
2 5 -1 4532.83 94.4758 1
-7 2 2 118.929 14.6251 2
5 2 -2 118.599 16.8760 3
2 5 2 118.389 16.9616 5
-5 7 2 148.582 17.2033 4
2 5 2 132.894 16.6466 1
2 5 -2 126.313 16.1887 1
-7 5 2 142.099 17.6248 4
-2 7 2 118.834 14.9989 1
-2 7 -2 114.370 14.6398 1
2 5 -3 2636.17 80.7721 3
5 2 -3 2579.36 77.7153 3
5 2 -3 2578.93 69.1781 1
2 5 3 2569.31 75.0916 5
-5 7 3 2635.32 75.5921 4
-7 5 3 2684.03 79.7510 4
-7 2 3 2544.57 68.1170 2
2 5 -3 2806.83 66.5419 1
-1 7 0 36.6648 8.22102 3
-1 7 0 20.0249 7.94528 1
1 6 0 17.9650 8.19142 1
6 1 0 30.9363 9.20592 5
7 -1 0 25.6434 7.73195 5
-7 6 0 53.7966 7.78108 4
-1 7 -1 3821.16 75.8161 3
1 6 -1 3774.21 85.6830 3
-1 7 1 3721.46 83.1890 1
-1 7 -1 3822.84 84.3384 1
1 6 1 3786.79 83.1077 5
6 1 1 3914.08 86.9539 5
-6 7 1 3608.29 69.4251 4
-7 6 1 4030.52 76.9164 4
1 6 1 3650.70 85.4910 1
1 6 -1 3780.84 87.0042 1
-1 7 2 21.0005 8.02732 1
-1 7 -2 22.4810 8.82509 3
1 6 -2 15.5822 8.67483 3
-1 7 -2 22.8108 8.48356 1
6 1 -2 28.3918 9.80295 3
-1 7 2 22.6500 6.96650 5
1 6 2 23.4256 9.27428 5
1 6 2 17.0671 9.05639 1
-6 7 2 39.7961 10.4954 4
1 6 -2 25.2546 9.75804 1
-7 6 2 17.4490 8.54009 4
6 1 -3 2118.08 64.7818 3
1 6 -3 2118.59 57.6650 1
-1 7 -3 2063.40 54.9189 1
1 6 3 2076.98 64.3445 5
-6 7 3 2146.94 68.8464 4
-7 6 3 2202.31 71.4592 4
-7 1 3 2094.33 66.8537 2
1 -7 3 2083.91 63.8570 2
1 6 -3 2289.59 74.8355 3
7 0 0 32.0853 9.27964 5
0 7 0 26.3318 9.52150 1
0 7 1 2806.66 75.4642 1
0 7 -1 2919.27 76.5313 1
0 7 -1 2875.96 71.7997 3
7 0 1 2806.32 72.3143 5
-7 7 1 3087.87 66.9314 4
0 7 -2 40.2129 11.8017 3
7 0 -2 40.1177 10.2348 3
0 7 2 52.7137 11.7648 5
0 7 2 37.8383 11.0730 1
0 7 -2 31.5472 10.0251 1
-7 7 2 36.0773 10.8782 4
0 -7 3 1713.83 64.4407 2
-7 7 3 1729.69 63.4316 4
-7 0 3 1747.41 64.6174 2
4 4 0 13945.8 193.587 1
4 4 0 14482.7 178.484 5
4 4 -1 2076.60 74.1511 1
4 4 1 1925.37 70.3417 1
4 4 -2 9960.25 154.535 3
4 4 -2 10242.1 154.838 1
4 4 2 10230.6 152.956 1
4 4 2 9719.86 146.661 5
-8 4 2 9896.32 143.880 4
4 4 -3 948.361 50.0557 3
4 4 3 931.772 47.5102 5
-8 4 3 1001.54 49.2568 4
3 5 0 1.95747 7.71674 1
5 3 0 17.7238 8.35624 5
-3 8 0 10.6788 7.73414 1
-8 5 0 25.2208 7.14960 4
3 5 1 3396.04 86.9111 5
3 5 1 3130.75 87.0684 1
3 5 -1 3296.13 88.8554 1
-3 8 1 3201.27 76.8157 1
-3 8 -1 3317.13 77.8299 1
5 3 1 3254.56 84.4762 5
-8 5 1 3329.51 72.9660 4
3 5 2 17.0092 9.11078 1
3 5 -2 29.8617 10.7986 1
3 5 -2 7.68193 9.03156 3
5 3 -2 16.7764 9.55709 3
3 5 2 12.2154 9.15037 5
5 3 2 31.9394 11.4777 5
-8 5 2 17.5665 9.72165 4
3 5 -3 1877.80 69.8373 3
5 3 -3 1836.11 67.1131 3
3 5 3 1870.95 64.3100 5
-8 5 3 1807.55 65.1581 4
-8 3 3 1804.10 65.8293 4
-2 8 0 11885.5 114.646 3
6 2 0 11780.9 153.122 5
2 6 0 11662.4 163.819 1
2 6 1 2228.29 68.7436 5
6 2 1 2324.04 70.6308 5
8 -2 1 2281.90 59.5649 5
2 6 1 2329.73 73.0468 1
2 6 -1 2245.73 71.5382 1
-8 6 1 2387.36 60.8338 4
-2 8 1 2308.56 66.5978 1
-2 8 -1 2397.49 68.0487 1
-2 8 -1 2254.03 54.9631 3
2 6 -2 8464.40 144.797 3
-2 8 2 8664.82 126.197 1
6 2 -2 8592.69 133.485 3
-2 8 -2 8462.63 123.945 1
2 6 2 8436.24 133.618 5
6 2 2 8176.73 135.029 5
-8 6 2 8852.71 132.945 4
2 6 2 8545.93 135.357 1
2 6 -2 8526.39 134.154 1
6 2 -3 1110.59 48.7180 3
2 6 3 1101.21 48.9557 5
-1 8 0 41.6404 9.11971 3
7 1 0 31.9966 9.83055 5
8 -1 0 38.6594 9.39737 5
1 7 0 21.4661 9.99832 1
-1 8 0 25.3300 10.1068 1
-1 8 -1 3081.74 71.7962 3
1 7 -1 3110.79 82.3051 3
-1 8 1 3101.69 81.1926 1
7 1 1 2980.15 77.9354 5
-1 8 -1 3089.02 81.2647 1
8 -1 1 3063.96 72.8175 5
1 7 1 3203.31 87.2729 1
1 7 -1 3217.75 87.4102 1
1 7 2 37.0935 11.3287 1
1 7 -2 43.3803 13.3881 3
7 1 -2 28.2382 9.95096 3
1 7 -2 25.6619 10.3987 1
-1 8 2 27.6542 10.0085 1
1 7 2 31.5540 10.3904 5
7 1 2 27.8266 10.5120 5
-7 8 2 29.5471 10.4780 4
-8 7 2 43.1241 11.4022 4
-1 8 -2 38.6291 11.4153 1
0 8 0 9101.12 145.625 1
0 8 0 8976.94 126.415 3
8 0 0 9041.00 125.639 5
0 8 -1 1852.81 60.3265 3
0 8 1 1962.47 67.5031 1
0 8 -1 1907.35 66.6994 1
8 0 1 1840.38 58.9887 5
0 8 2 6771.00 119.685 1
0 8 -2 6675.98 117.763 1
5 4 0 29.9164 10.8177 5
5 4 0 8.07544 9.26897 1
4 5 0 9.02409 9.55335 1
5 4 -1 2219.94 80.0734 1
5 4 1 2166.69 77.4966 1
4 5 1 2230.04 72.5804 5
5 4 1 2127.58 70.1592 5
4 5 1 2140.54 75.9320 1
4 5 -1 2247.88 79.1102 1
-9 5 1 2143.42 58.9406 4
4 5 2 15.7402 10.1234 1
4 5 -2 29.3210 11.5158 1
4 5 -2 7.79516 8.52298 3
5 4 -2 16.7770 10.1908 3
4 5 2 10.5050 8.87624 5
5 4 -2 7.82940 8.82388 1
5 4 2 20.2142 11.0383 1
-9 4 2 26.3247 10.2554 4
3 6 0 41.2416 13.4836 1
6 3 0 31.9254 10.3346 5
-3 9 0 41.8079 10.6807 1
3 6 1 2515.04 76.3403 5
6 3 1 2429.21 73.7748 5
3 6 1 2418.33 78.6350 1
3 6 -1 2374.50 78.8634 1
-3 9 1 2531.49 73.1972 1
-3 9 -1 2546.12 73.4329 1
6 3 -2 22.9188 9.90937 3
3 6 2 46.0866 12.0227 5
3 6 2 31.2244 10.9491 1
3 6 -2 39.6682 12.4685 1
6 3 -2 30.9679 12.2603 1
6 3 2 27.8898 12.4172 1
-9 6 2 39.2361 11.4314 4
-2 9 0 7.72895 8.39826 1
7 2 0 13.5728 8.55306 5
2 7 0 18.3643 10.9296 1
2 7 -1 1917.49 68.9222 3
7 2 1 1776.88 61.8200 5
2 7 1 1808.90 68.5394 1
2 7 -1 1907.02 70.0376 1
-2 9 1 1795.10 62.3842 1
-2 9 -1 1823.27 63.3188 1
1 8 0 6.40060 7.10671 3
8 1 0 48.8435 11.4431 5
0 0 0 0.00 0.00 0
TITL SmRhB_arc01 in P6/mmm
REM P6/mmm (#191 in standard setting)
CELL 0.71073 5.452720 5.452720 3.110663 90.0000 90.0000 120.0000
ZERR 1.00 0.000237 0.000237 0.000133 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 Nd
UNIT 2.00 3.00 1.00
SIZE 0.02 0.04 0.05
TREF
HKLF 4
END
;
_shelx_hkl_checksum 1640
_shelx_res_file
;
TITL prrhb132_a.res in P6/mmm
shelx.res
created by SHELXL-2016/6 at 15:14:59 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 5.452720 5.452720 3.110663 90.0000 90.0000 120.0000
ZERR 1.00 0.000237 0.000237 0.000133 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 Nd
UNIT 2 3 1
L.S. 10
PLAN 10
list 3
fmap 2 53
ACTA
REM OMIT -3 60
REM
REM
REM
WGHT 0.022000
FVAR 1.92271
ND01 3 0.000000 0.000000 0.000000 10.04167 0.00896 0.00896 =
0.00662 0.00000 0.00000 0.00448
RH02 2 0.500000 0.000000 0.500000 10.12500 0.00492 0.00390 =
0.01104 0.00000 0.00000 0.00195
B1 1 0.333333 0.666667 0.000000 10.08333 0.01001 0.01001 =
0.00790 0.00000 0.00000 0.00501
HKLF 4
REM prrhb132_a.res in P6/mmm
REM R1 = 0.0121 for 130 Fo > 4sig(Fo) and 0.0125 for all 131 data
REM 8 parameters refined using 0 restraints
END
WGHT 0.0216 0.0051
REM Highest difference peak 0.974, deepest hole -2.464, 1-sigma level 0.320
Q1 1 0.0000 0.0000 0.1977 10.08333 0.05 0.97
Q2 1 0.3333 0.6667 -0.2558 10.16667 0.05 0.72
Q3 1 0.5000 0.0000 0.6840 10.25000 0.05 0.69
Q4 1 -0.1608 -0.3216 -0.2368 10.50000 0.05 0.69
Q5 1 0.1634 0.0000 0.0000 10.25000 0.05 0.61
Q6 1 0.6458 -0.0980 0.3448 11.00000 0.05 0.48
Q7 1 0.2592 0.5184 0.3062 10.50000 0.05 0.45
Q8 1 0.1110 -0.1110 0.1638 10.50000 0.05 0.45
Q9 1 0.6896 0.0000 0.5000 10.25000 0.05 0.43
Q10 1 0.7470 -0.1265 0.5000 10.25000 0.05 0.36
;
_shelx_res_checksum 56486
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
Nd Nd1 0.000000 0.000000 0.000000 0.00818(9) Uani d 1 . .
Rh Rh1 0.500000 0.000000 0.500000 0.00674(8) Uani d 1 . .
B B1 0.333333 0.666667 0.000000 0.0093(6) 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
Nd1 0.00896(10) 0.00896(10) 0.00662(12) 0.00448(5) 0.000 0.000
Rh1 0.00492(9) 0.00390(11) 0.01104(12) 0.00195(5) 0.000 0.000
B1 0.0100(9) 0.0100(9) 0.0079(12) 0.0050(4) 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'
Nd Nd -0.1943 3.0179 '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
Nd1 Nd1 Nd1 1_556 1_554 180.0 ?
Nd1 Nd1 Rh1 1_556 3_665 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 3_665 119.7040(10) ?
Nd1 Nd1 Rh1 1_556 3_554 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 3_554 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 3_554 180.0 ?
Nd1 Nd1 Rh1 1_556 2 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 2 119.7040(10) ?
Rh1 Nd1 Rh1 3_665 2 51.4810(10) ?
Rh1 Nd1 Rh1 3_554 2 128.5190(10) ?
Nd1 Nd1 Rh1 1_556 2_544 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 2_544 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 2_544 128.5190(10) ?
Rh1 Nd1 Rh1 3_554 2_544 51.4810(10) ?
Rh1 Nd1 Rh1 2 2_544 180.0 ?
Nd1 Nd1 Rh1 1_556 . 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 . 119.7040(10) ?
Rh1 Nd1 Rh1 3_665 . 51.4810(10) ?
Rh1 Nd1 Rh1 3_554 . 128.5190(10) ?
Rh1 Nd1 Rh1 2 . 97.568(2) ?
Rh1 Nd1 Rh1 2_544 . 82.432(2) ?
Nd1 Nd1 Rh1 1_556 1_454 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 1_454 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 1_454 128.5190(10) ?
Rh1 Nd1 Rh1 3_554 1_454 51.4810(10) ?
Rh1 Nd1 Rh1 2 1_454 82.432(2) ?
Rh1 Nd1 Rh1 2_544 1_454 97.568(2) ?
Rh1 Nd1 Rh1 . 1_454 180.0 ?
Nd1 Nd1 Rh1 1_556 3 60.296(2) ?
Nd1 Nd1 Rh1 1_554 3 119.704(2) ?
Rh1 Nd1 Rh1 3_665 3 120.592(3) ?
Rh1 Nd1 Rh1 3_554 3 59.408(3) ?
Rh1 Nd1 Rh1 2 3 97.568(2) ?
Rh1 Nd1 Rh1 2_544 3 82.432(2) ?
Rh1 Nd1 Rh1 . 3 97.568(2) ?
Rh1 Nd1 Rh1 1_454 3 82.432(2) ?
Nd1 Nd1 Rh1 1_556 3_664 119.704(2) ?
Nd1 Nd1 Rh1 1_554 3_664 60.296(2) ?
Rh1 Nd1 Rh1 3_665 3_664 59.408(3) ?
Rh1 Nd1 Rh1 3_554 3_664 120.592(3) ?
Rh1 Nd1 Rh1 2 3_664 82.432(2) ?
Rh1 Nd1 Rh1 2_544 3_664 97.568(2) ?
Rh1 Nd1 Rh1 . 3_664 82.432(2) ?
Rh1 Nd1 Rh1 1_454 3_664 97.568(2) ?
Rh1 Nd1 Rh1 3 3_664 180.0 ?
Nd1 Nd1 Rh1 1_556 1_455 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 1_455 119.7040(10) ?
Rh1 Nd1 Rh1 3_665 1_455 97.568(3) ?
Rh1 Nd1 Rh1 3_554 1_455 82.432(3) ?
Rh1 Nd1 Rh1 2 1_455 51.4810(10) ?
Rh1 Nd1 Rh1 2_544 1_455 128.5190(10) ?
Rh1 Nd1 Rh1 . 1_455 120.592(3) ?
Rh1 Nd1 Rh1 1_454 1_455 59.408(3) ?
Rh1 Nd1 Rh1 3 1_455 51.4810(10) ?
Rh1 Nd1 Rh1 3_664 1_455 128.5190(10) ?
Nd1 Nd1 Rh1 1_556 1_554 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 1_554 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 1_554 82.432(3) ?
Rh1 Nd1 Rh1 3_554 1_554 97.568(3) ?
Rh1 Nd1 Rh1 2 1_554 128.5190(10) ?
Rh1 Nd1 Rh1 2_544 1_554 51.4810(10) ?
Rh1 Nd1 Rh1 . 1_554 59.408(3) ?
Rh1 Nd1 Rh1 1_454 1_554 120.592(3) ?
Rh1 Nd1 Rh1 3 1_554 128.5190(10) ?
Rh1 Nd1 Rh1 3_664 1_554 51.4810(10) ?
Rh1 Nd1 Rh1 1_455 1_554 180.0 ?
B1 Rh1 B1 13_666 1_545 180.0 ?
B1 Rh1 B1 13_666 13_665 89.314(4) ?
B1 Rh1 B1 1_545 13_665 90.686(4) ?
B1 Rh1 B1 13_666 1_546 90.686(4) ?
B1 Rh1 B1 1_545 1_546 89.314(4) ?
B1 Rh1 B1 13_665 1_546 180.0 ?
B1 Rh1 Rh1 13_666 2_655 51.9740(10) ?
B1 Rh1 Rh1 1_545 2_655 128.0260(10) ?
B1 Rh1 Rh1 13_665 2_655 51.9740(10) ?
B1 Rh1 Rh1 1_546 2_655 128.0260(10) ?
B1 Rh1 Rh1 13_666 2_545 128.0260(10) ?
B1 Rh1 Rh1 1_545 2_545 51.9740(10) ?
B1 Rh1 Rh1 13_665 2_545 128.026(2) ?
B1 Rh1 Rh1 1_546 2_545 51.9740(10) ?
Rh1 Rh1 Rh1 2_655 2_545 180.0 ?
B1 Rh1 Rh1 13_666 3_665 51.9730(10) ?
B1 Rh1 Rh1 1_545 3_665 128.0270(10) ?
B1 Rh1 Rh1 13_665 3_665 51.9730(10) ?
B1 Rh1 Rh1 1_546 3_665 128.0270(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_655 128.027(2) ?
B1 Rh1 Rh1 1_545 3_655 51.9730(10) ?
B1 Rh1 Rh1 13_665 3_655 128.0270(10) ?
B1 Rh1 Rh1 1_546 3_655 51.9730(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 45.343(2) ?
B1 Rh1 Rh1 1_545 1_556 134.6570(10) ?
B1 Rh1 Rh1 13_665 1_556 134.657(2) ?
B1 Rh1 Rh1 1_546 1_556 45.343(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_554 134.657(2) ?
B1 Rh1 Rh1 1_545 1_554 45.343(2) ?
B1 Rh1 Rh1 13_665 1_554 45.343(2) ?
B1 Rh1 Rh1 1_546 1_554 134.657(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 Nd1 13_666 . 110.381(2) ?
B1 Rh1 Nd1 1_545 . 69.619(2) ?
B1 Rh1 Nd1 13_665 . 69.617(2) ?
B1 Rh1 Nd1 1_546 . 110.383(2) ?
Rh1 Rh1 Nd1 2_655 . 115.7 ?
Rh1 Rh1 Nd1 2_545 . 64.3 ?
Rh1 Rh1 Nd1 3_665 . 64.2590(10) ?
Rh1 Rh1 Nd1 3_655 . 115.7410(10) ?
Rh1 Rh1 Nd1 1_556 . 119.7040(10) ?
Rh1 Rh1 Nd1 1_554 . 60.2960(10) ?
B1 Rh1 Nd1 13_666 1_656 69.619(2) ?
B1 Rh1 Nd1 1_545 1_656 110.381(2) ?
B1 Rh1 Nd1 13_665 1_656 110.383(2) ?
B1 Rh1 Nd1 1_546 1_656 69.617(2) ?
Rh1 Rh1 Nd1 2_655 1_656 64.3 ?
Rh1 Rh1 Nd1 2_545 1_656 115.7 ?
Rh1 Rh1 Nd1 3_665 1_656 115.7410(10) ?
Rh1 Rh1 Nd1 3_655 1_656 64.2590(10) ?
Rh1 Rh1 Nd1 1_556 1_656 60.2960(10) ?
Rh1 Rh1 Nd1 1_554 1_656 119.7040(10) ?
Nd1 Rh1 Nd1 . 1_656 180.0 ?
Rh1 B1 Rh1 2_554 1_565 138.3320(10) ?
Rh1 B1 Rh1 2_554 2 89.314(4) ?
Rh1 B1 Rh1 1_565 2 76.053(3) ?
Rh1 B1 Rh1 2_554 1_564 76.053(3) ?
Rh1 B1 Rh1 1_565 1_564 89.314(4) ?
Rh1 B1 Rh1 2 1_564 138.3320(10) ?
Rh1 B1 Rh1 2_554 3_665 138.3320(10) ?
Rh1 B1 Rh1 1_565 3_665 76.053(2) ?
Rh1 B1 Rh1 2 3_665 76.053(3) ?
Rh1 B1 Rh1 1_564 3_665 138.3320(10) ?
Rh1 B1 Rh1 2_554 3_664 76.053(3) ?
Rh1 B1 Rh1 1_565 3_664 138.3320(10) ?
Rh1 B1 Rh1 2 3_664 138.332(2) ?
Rh1 B1 Rh1 1_564 3_664 76.053(3) ?
Rh1 B1 Rh1 3_665 3_664 89.314(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
Nd1 Nd1 1_556 3.11066(13) ?
Nd1 Nd1 1_554 3.11066(13) ?
Nd1 Rh1 3_665 3.13881(11) ?
Nd1 Rh1 3_554 3.13881(11) ?
Nd1 Rh1 2 3.13880(11) ?
Nd1 Rh1 2_544 3.13880(11) ?
Nd1 Rh1 . 3.13880(11) ?
Nd1 Rh1 1_454 3.13880(11) ?
Nd1 Rh1 3 3.13880(11) ?
Nd1 Rh1 3_664 3.13880(11) ?
Nd1 Rh1 1_455 3.13880(11) ?
Nd1 Rh1 1_554 3.13880(11) ?
Rh1 B1 13_666 2.21287(7) ?
Rh1 B1 1_545 2.21287(6) ?
Rh1 B1 13_665 2.21287(7) ?
Rh1 B1 1_546 2.21287(7) ?
Rh1 Rh1 2_655 2.72636(12) ?
Rh1 Rh1 2_545 2.72636(12) ?
Rh1 Rh1 3_665 2.72636(12) ?
Rh1 Rh1 3_655 2.72636(12) ?
Rh1 Rh1 1_556 3.11066(13) ?
Rh1 Rh1 1_554 3.11066(13) ?
_cod_database_fobs_code 2243959