#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:16:20 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271664 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108901.hkl $ #------------------------------------------------------------------------------ # # 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_2108901 _cell_angle_alpha 94.200 _cell_angle_beta 99.400 _cell_angle_gamma 98.100 _cell_length_a 5.5500 _cell_length_b 6.4400 _cell_length_c 8.5900 _exptl_crystal_F_000 214.00 _reflns_d_resolution_high 0.6795 _cod_data_source_file yh5016Na2Rhsup3.hkl _cod_data_source_block Na2Rh _shelx_title ' my_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 739.66 717.36 14.82 o 2 0 0 153.38 167.13 5.62 o 3 0 0 2627.71 2629.94 66.45 o 4 0 0 174.54 184.39 5.77 o 5 0 0 166.98 167.78 4.32 o 6 0 0 587.27 618.33 13.00 o 7 0 0 354.10 367.13 10.18 o -8 1 0 268.90 271.04 8.60 o -7 1 0 301.07 307.98 8.96 o -6 1 0 391.27 404.25 9.00 o -5 1 0 735.05 773.78 15.66 o -4 1 0 441.74 456.98 13.52 o -3 1 0 1007.32 928.84 27.01 o -2 1 0 2202.26 2094.02 43.42 o -1 1 0 2593.19 2595.37 46.60 o 0 1 0 1658.58 1676.16 30.18 o 1 1 0 717.61 725.91 15.10 o 2 1 0 387.09 415.42 11.08 o 3 1 0 515.56 500.29 13.40 o 4 1 0 2228.03 2176.49 55.55 o 5 1 0 108.28 111.64 3.26 o 6 1 0 719.04 727.93 24.11 o 7 1 0 577.12 553.56 21.88 o -8 2 0 103.57 106.74 7.81 o -7 2 0 321.66 321.21 9.41 o -6 2 0 416.66 423.22 11.25 o -5 2 0 275.13 279.42 6.39 o -4 2 0 496.64 486.93 10.04 o -3 2 0 389.98 391.36 15.56 o -2 2 0 1077.54 1068.21 22.17 o -1 2 0 240.30 218.96 4.75 o 0 2 0 1050.43 1052.09 32.58 o 1 2 0 4932.41 4709.94 136.34 o 2 2 0 583.86 600.88 22.28 o 3 2 0 491.38 503.30 13.64 o 4 2 0 1866.58 1913.00 49.12 o 5 2 0 690.73 721.72 19.73 o 6 2 0 35.05 32.38 2.81 o 7 2 0 189.10 196.32 10.64 o -7 3 0 408.46 402.69 11.21 o -6 3 0 367.32 362.17 9.91 o -5 3 0 469.20 461.02 9.78 o -4 3 0 461.30 431.13 14.04 o -3 3 0 475.37 470.21 16.36 o -2 3 0 1358.10 1355.76 32.68 o -1 3 0 1612.20 1526.87 31.63 o 0 3 0 3315.75 3357.99 123.73 o 1 3 0 1129.03 1174.80 30.69 o 2 3 0 244.51 222.04 10.15 o 3 3 0 120.87 113.91 4.11 o 4 3 0 520.91 519.98 14.49 o 5 3 0 412.69 432.83 12.69 o 6 3 0 67.42 69.81 5.17 o 7 3 0 334.15 338.38 11.15 o -7 4 0 405.91 382.95 10.95 o -6 4 0 715.84 698.44 30.39 o -5 4 0 22.74 20.15 1.93 o -4 4 0 221.60 205.88 4.82 o -3 4 0 1160.36 1130.46 29.04 o -2 4 0 176.77 175.17 4.30 o -1 4 0 1925.48 2010.69 69.20 o 0 4 0 682.34 664.81 25.42 o 1 4 0 21.46 17.58 4.53 o 2 4 0 517.94 531.53 14.35 o 3 4 0 264.78 275.57 8.26 o 4 4 0 692.11 690.53 18.92 o 5 4 0 909.16 911.18 24.79 o 6 4 0 248.81 252.57 8.75 o -7 5 0 118.28 113.24 4.12 o -6 5 0 53.22 46.45 2.84 o -5 5 0 289.37 271.05 6.48 o -4 5 0 248.72 258.48 7.15 o -3 5 0 684.74 677.27 13.56 o -2 5 0 1225.87 1176.90 27.46 o -1 5 0 260.33 243.56 7.45 o 0 5 0 1031.31 941.03 52.50 o 1 5 0 470.57 487.27 13.26 o 2 5 0 71.87 81.38 4.03 o 3 5 0 1577.37 1529.52 39.76 o 4 5 0 504.08 476.11 22.53 o 5 5 0 127.82 133.27 8.16 o 6 5 0 200.66 195.12 10.74 o -6 6 0 109.01 112.92 4.78 o -5 6 0 623.47 614.86 15.44 o -4 6 0 436.63 443.80 11.38 o -3 6 0 126.54 134.36 4.39 o -2 6 0 925.59 917.28 21.53 o -1 6 0 455.84 484.42 18.80 o 0 6 0 82.19 85.18 3.24 o 1 6 0 428.45 404.47 18.45 o 2 6 0 554.51 519.93 20.69 o 3 6 0 216.94 197.31 9.75 o 4 6 0 275.67 288.31 13.43 o 5 6 0 153.01 147.79 9.05 o -6 7 0 197.70 194.36 6.73 o -5 7 0 9.87 10.56 1.90 o -4 7 0 236.23 240.26 7.08 o -3 7 0 484.91 482.89 12.15 o -2 7 0 131.96 133.07 4.25 o -1 7 0 509.67 518.34 20.39 o 0 7 0 348.29 330.58 13.92 o 1 7 0 277.49 254.59 11.44 o 2 7 0 383.82 376.92 16.01 o 3 7 0 161.97 174.34 9.35 o 4 7 0 383.38 391.74 17.51 o -5 8 0 23.38 23.49 3.08 o -4 8 0 656.78 636.72 15.95 o -3 8 0 420.06 430.05 11.20 o -2 8 0 204.65 200.91 5.88 o -1 8 0 388.77 387.86 16.21 o 0 8 0 330.76 328.39 14.22 o 1 8 0 92.77 87.81 6.17 o 2 8 0 90.74 84.73 6.27 o 3 8 0 635.80 600.68 24.77 o -3 9 0 493.73 477.10 12.40 o -2 9 0 73.22 70.31 5.37 o -1 9 0 54.08 50.32 4.67 o 0 9 0 267.44 241.77 11.54 o 1 9 0 74.44 71.20 5.97 o -1 -9 1 151.37 121.43 7.36 o 0 -9 1 187.10 181.00 9.25 o 1 -9 1 263.46 255.29 11.64 o 2 -9 1 172.31 160.31 8.26 o 3 -9 1 133.94 126.54 4.60 o -3 -8 1 307.81 290.40 13.73 o -2 -8 1 79.79 67.42 5.57 o -1 -8 1 85.71 72.30 5.37 o 0 -8 1 171.50 162.10 8.16 o 1 -8 1 382.74 377.61 15.62 o 2 -8 1 276.24 271.00 7.45 o 3 -8 1 324.28 326.35 13.87 o 4 -8 1 288.45 289.13 8.28 o 5 -8 1 113.22 116.12 6.46 o -4 -7 1 18.23 14.82 3.28 o -3 -7 1 367.20 335.75 14.92 o -2 -7 1 270.36 261.15 11.84 o -1 -7 1 76.23 67.52 4.77 o 0 -7 1 873.19 846.52 31.83 o 1 -7 1 570.29 537.85 13.07 o 2 -7 1 652.77 661.56 15.93 o 3 -7 1 288.58 290.85 7.92 o 4 -7 1 16.22 17.27 1.86 o 5 -7 1 249.82 245.24 7.43 o 6 -7 1 267.09 256.88 14.47 o -5 -6 1 390.87 407.55 18.10 o -4 -6 1 87.37 87.12 6.37 o -3 -6 1 406.99 376.22 15.91 o -2 -6 1 1136.50 1135.44 42.27 o -1 -6 1 117.07 110.89 5.87 o 0 -6 1 163.33 162.40 7.36 o 1 -6 1 1904.25 1873.77 42.55 o 2 -6 1 54.76 53.59 2.35 o 3 -6 1 6.03 7.50 1.23 o 4 -6 1 744.51 755.47 18.29 o 5 -6 1 362.24 356.66 9.74 o 6 -6 1 207.70 213.16 6.95 o -6 -5 1 128.45 123.32 8.26 o -5 -5 1 313.61 315.46 14.52 o -4 -5 1 674.15 644.03 28.24 o -3 -5 1 98.60 91.18 6.42 o -2 -5 1 382.27 392.62 10.97 o -1 -5 1 527.26 475.53 20.38 o 0 -5 1 104.85 94.36 3.15 o 1 -5 1 1135.20 1146.67 29.22 o 2 -5 1 891.74 880.98 25.21 o 3 -5 1 249.65 252.48 8.40 o 4 -5 1 722.76 732.34 17.65 o 5 -5 1 579.17 554.27 11.75 o 6 -5 1 86.10 76.26 3.80 o 7 -5 1 235.14 231.33 7.57 o -6 -4 1 288.03 296.04 9.85 o -5 -4 1 739.53 763.18 21.03 o -4 -4 1 401.24 396.65 11.53 o -3 -4 1 221.65 228.84 7.03 o -2 -4 1 570.26 537.97 14.42 o -1 -4 1 1146.65 1093.87 34.27 o 0 -4 1 1367.81 1358.64 46.57 o 1 -4 1 937.80 931.79 27.03 o 2 -4 1 2166.74 2226.18 45.78 o 3 -4 1 123.79 129.30 2.74 o 4 -4 1 0.75 0.68 1.84 o 5 -4 1 702.98 689.87 16.83 o 6 -4 1 379.41 364.78 10.01 o 7 -4 1 68.11 63.18 3.90 o -7 -3 1 391.51 392.05 12.45 o -6 -3 1 768.35 785.96 21.91 o -5 -3 1 223.84 246.75 8.02 o -4 -3 1 380.23 394.75 11.36 o -3 -3 1 494.81 459.31 12.59 o -2 -3 1 81.36 70.58 2.67 o -1 -3 1 2793.86 2878.63 80.73 o 0 -3 1 928.94 944.57 24.02 o 1 -3 1 317.83 309.65 6.58 o 2 -3 1 853.62 859.23 19.15 o 3 -3 1 37.70 32.27 1.14 o 4 -3 1 323.78 299.17 9.30 o 5 -3 1 1217.27 1244.35 29.07 o 6 -3 1 668.56 675.93 16.91 o 7 -3 1 129.31 129.60 8.50 o -7 -2 1 100.62 102.27 5.13 o -6 -2 1 366.60 382.12 15.22 o -5 -2 1 415.70 427.89 9.22 o -4 -2 1 7.86 6.96 1.30 o -3 -2 1 790.15 769.94 20.22 o -2 -2 1 3056.06 3215.42 80.94 o -1 -2 1 391.72 398.02 9.12 o 0 -2 1 3489.00 3612.77 74.61 o 1 -2 1 1840.06 1765.20 36.57 o 2 -2 1 94.13 82.98 2.53 o 3 -2 1 2570.25 2583.97 75.49 o 4 -2 1 608.64 565.28 17.31 o 5 -2 1 449.80 443.56 9.41 o 6 -2 1 706.43 744.68 18.27 o 7 -2 1 29.80 26.26 2.56 o -7 -1 1 591.07 595.49 12.91 o -6 -1 1 307.25 316.35 7.33 o -5 -1 1 686.09 701.03 14.36 o -4 -1 1 835.68 847.52 22.40 o -3 -1 1 1028.89 1042.40 26.94 o -2 -1 1 2928.78 2802.04 70.85 o -1 -1 1 375.14 366.57 6.70 o 0 -1 1 1431.11 1456.73 36.88 o 1 -1 1 2869.50 2979.94 53.26 o 2 -1 1 231.30 214.73 4.77 o 3 -1 1 105.79 96.22 3.27 o 4 -1 1 1474.44 1473.07 28.63 o 5 -1 1 244.06 253.41 5.88 o 6 -1 1 124.37 129.57 4.68 o 7 -1 1 425.79 431.77 11.73 o -8 0 1 202.68 216.16 7.34 o -7 0 1 594.88 603.37 15.51 o -6 0 1 719.30 738.13 15.26 o -5 0 1 110.45 114.81 3.38 o -4 0 1 486.63 481.30 13.15 o -2 0 1 3.33 10.08 0.95 o -1 0 1 5754.99 5623.50 116.21 o 0 0 1 1928.82 1996.86 35.81 o 1 0 1 476.05 455.82 8.26 o 2 0 1 2277.64 2215.18 59.50 o 3 0 1 333.95 342.25 9.35 o 4 0 1 1010.30 1036.47 26.97 o 5 0 1 905.19 901.41 18.02 o 6 0 1 280.44 288.40 8.23 o 7 0 1 387.13 387.36 12.73 o -8 1 1 77.14 81.61 4.72 o -7 1 1 197.82 192.11 6.49 o -6 1 1 654.96 668.20 14.00 o -5 1 1 100.61 106.19 3.20 o -4 1 1 12.96 10.15 1.17 o -3 1 1 1544.30 1557.22 39.66 o -2 1 1 9347.05 9618.18 198.65 o -1 1 1 1994.76 1923.28 31.20 o 0 1 1 852.39 844.12 17.59 o 1 1 1 2335.48 2280.48 47.87 o 2 1 1 317.25 282.73 7.77 o 3 1 1 784.24 781.53 20.43 o 4 1 1 461.20 467.05 12.91 o 5 1 1 857.58 859.71 17.32 o 6 1 1 328.06 338.01 7.77 o 7 1 1 10.26 17.80 3.48 o -8 2 1 131.16 138.76 16.90 o -7 2 1 154.42 150.76 5.68 o -6 2 1 933.61 941.47 19.14 o -5 2 1 366.38 350.88 7.78 o -4 2 1 93.23 91.65 2.67 o -3 2 1 4442.18 4515.46 114.80 o -2 2 1 2070.57 2026.62 61.25 o -1 2 1 243.68 261.88 6.16 o 0 2 1 478.10 453.58 9.67 o 1 2 1 464.44 401.98 15.12 o 2 2 1 794.05 783.19 20.40 o 3 2 1 707.62 723.17 19.13 o 4 2 1 1015.89 1063.60 30.78 o 5 2 1 675.80 709.72 19.84 o 6 2 1 40.04 48.44 5.71 o 7 2 1 165.59 170.95 9.95 o -8 3 1 407.47 398.70 17.90 o -7 3 1 79.81 84.94 4.28 o -6 3 1 295.20 278.25 11.54 o -5 3 1 943.85 933.60 18.77 o -4 3 1 6.31 8.28 1.00 o -3 3 1 202.08 188.56 10.88 o -2 3 1 2350.58 2339.78 83.57 o -1 3 1 406.67 391.62 11.65 o 0 3 1 443.69 433.12 16.80 o 1 3 1 3475.40 3432.53 87.06 o 2 3 1 860.69 856.02 22.36 o 3 3 1 725.28 760.03 20.22 o 4 3 1 797.30 813.92 21.87 o 5 3 1 83.74 87.70 4.18 o 6 3 1 284.61 299.30 9.81 o -7 4 1 359.32 329.10 9.68 o -6 4 1 96.20 92.99 4.16 o -5 4 1 335.66 332.23 10.94 o -4 4 1 716.88 707.89 12.64 o -3 4 1 97.31 89.72 4.72 o -2 4 1 3775.15 3711.80 162.59 o -1 4 1 2136.94 2098.08 77.69 o 0 4 1 101.50 120.88 3.94 o 1 4 1 1215.37 1214.43 31.33 o 2 4 1 863.85 889.47 23.42 o 3 4 1 15.53 17.73 2.64 o 4 4 1 401.56 408.44 11.96 o 5 4 1 598.20 596.68 16.98 o 6 4 1 130.13 142.78 6.08 o -7 5 1 97.39 99.07 4.00 o -6 5 1 151.98 146.70 4.55 o -5 5 1 318.33 295.72 8.35 o -4 5 1 491.26 489.60 12.23 o -3 5 1 778.45 774.88 15.44 o -2 5 1 337.40 325.10 15.50 o -1 5 1 473.72 472.88 12.80 o 0 5 1 116.38 121.50 4.14 o 1 5 1 4.68 5.33 1.29 o 2 5 1 1887.64 1886.92 48.52 o 3 5 1 668.69 660.31 18.18 o 4 5 1 138.43 142.03 5.52 o 5 5 1 711.14 705.44 19.94 o -6 6 1 280.73 259.05 11.08 o -5 6 1 272.35 268.34 7.89 o -4 6 1 310.99 313.94 12.48 o -3 6 1 494.75 502.94 12.45 o -2 6 1 379.09 378.99 9.53 o -1 6 1 376.72 380.78 27.60 o 0 6 1 239.30 248.78 7.52 o 1 6 1 801.32 759.85 20.39 o 2 6 1 937.46 893.31 23.95 o 3 6 1 370.36 368.16 15.91 o 4 6 1 92.22 90.90 6.66 o 5 6 1 72.89 68.42 6.17 o -6 7 1 197.26 192.58 10.74 o -5 7 1 153.64 151.68 5.55 o -4 7 1 355.32 352.70 9.60 o -3 7 1 458.98 472.98 11.99 o -2 7 1 224.90 225.72 8.11 o -1 7 1 160.15 161.50 8.06 o 0 7 1 616.12 626.84 24.57 o 1 7 1 317.86 305.32 13.43 o 2 7 1 102.58 104.13 6.76 o 3 7 1 339.10 351.16 15.81 o 4 7 1 113.01 124.61 8.26 o -5 8 1 360.98 367.58 10.50 o -4 8 1 220.27 226.16 7.76 o -3 8 1 132.60 138.41 4.76 o -2 8 1 400.99 383.58 16.11 o -1 8 1 212.48 212.63 10.34 o 0 8 1 192.45 181.20 9.35 o 1 8 1 197.96 203.58 10.44 o 2 8 1 321.86 317.15 14.62 o -3 9 1 264.10 239.48 11.44 o -2 9 1 136.93 138.04 7.96 o -1 9 1 215.96 204.27 10.34 o 0 9 1 43.03 38.49 4.38 o -1 -9 2 105.85 92.29 6.17 o 0 -9 2 422.95 416.40 17.21 o 1 -9 2 242.47 216.51 9.95 o 2 -9 2 76.85 76.69 3.29 o 3 -9 2 317.14 308.05 8.55 o -3 -8 2 111.94 90.90 6.56 o -2 -8 2 381.85 346.39 15.12 o -1 -8 2 220.49 242.17 11.04 o 0 -8 2 176.54 169.56 8.26 o 1 -8 2 424.60 400.54 10.15 o 2 -8 2 236.89 236.14 6.63 o 3 -8 2 129.88 130.06 4.49 o 4 -8 2 305.69 311.79 9.00 o 5 -8 2 87.71 92.19 5.67 o -4 -7 2 168.99 147.19 8.65 o -3 -7 2 84.17 75.98 5.57 o -2 -7 2 92.79 83.74 5.47 o -1 -7 2 628.93 570.55 22.18 o 0 -7 2 141.74 138.29 4.16 o 1 -7 2 491.24 484.43 11.89 o 2 -7 2 800.36 807.98 19.17 o 3 -7 2 15.46 17.28 1.64 o 4 -7 2 167.30 176.55 5.58 o 5 -7 2 521.60 528.07 13.68 o 6 -7 2 170.24 181.20 8.95 o -5 -6 2 159.00 154.94 9.15 o -4 -6 2 134.95 136.85 7.96 o -3 -6 2 219.07 210.24 9.95 o -2 -6 2 528.30 494.97 19.59 o -1 -6 2 643.92 633.71 24.07 o 0 -6 2 1295.59 1268.10 46.15 o 1 -6 2 421.68 415.31 10.17 o 2 -6 2 71.76 80.40 2.91 o 3 -6 2 417.40 426.26 10.70 o 4 -6 2 224.16 234.75 6.69 o 5 -6 2 422.23 419.45 11.07 o 6 -6 2 294.52 290.93 8.59 o -6 -5 2 156.65 160.31 9.55 o -5 -5 2 666.09 649.81 26.16 o -4 -5 2 406.68 382.88 16.21 o -3 -5 2 292.56 289.98 8.65 o -2 -5 2 535.98 519.04 14.03 o -1 -5 2 1159.95 1090.44 35.24 o 0 -5 2 419.19 389.03 10.37 o 1 -5 2 10.79 11.11 0.95 o 2 -5 2 586.32 583.10 11.62 o 3 -5 2 754.63 741.02 24.33 o 4 -5 2 227.99 233.41 5.44 o 5 -5 2 329.07 324.00 8.88 o 6 -5 2 416.95 390.88 10.72 o 7 -5 2 143.43 140.51 6.27 o -6 -4 2 262.28 261.25 12.83 o -5 -4 2 742.80 741.46 20.50 o -4 -4 2 114.47 122.10 4.72 o -3 -4 2 30.03 34.87 3.43 o -2 -4 2 796.87 762.40 39.52 o -1 -4 2 906.62 909.17 24.95 o 0 -4 2 279.07 287.40 7.59 o 1 -4 2 1389.37 1394.27 41.67 o 2 -4 2 1166.84 1149.11 25.45 o 3 -4 2 655.35 634.02 18.14 o 4 -4 2 423.64 420.93 10.59 o 5 -4 2 335.68 328.49 9.05 o 6 -4 2 478.77 486.62 12.79 o 7 -4 2 63.86 64.54 5.62 o -7 -3 2 695.13 657.22 19.06 o -6 -3 2 54.48 58.69 6.42 o -5 -3 2 234.90 244.49 7.95 o -4 -3 2 1169.19 1202.67 31.47 o -3 -3 2 2.14 3.06 1.02 o -2 -3 2 1774.97 1758.73 82.85 o -1 -3 2 5068.83 5093.74 120.87 o 0 -3 2 827.85 826.76 17.07 o 1 -3 2 711.95 710.73 18.00 o 2 -3 2 231.25 223.18 5.98 o 3 -3 2 205.64 206.78 3.95 o 4 -3 2 622.39 602.44 17.81 o 5 -3 2 350.93 353.03 12.33 o 6 -3 2 195.22 203.93 6.40 o 7 -3 2 322.69 335.13 9.78 o -7 -2 2 422.46 413.21 9.65 o -6 -2 2 376.13 375.24 8.55 o -5 -2 2 63.18 68.11 3.55 o -4 -2 2 715.25 717.42 21.98 o -3 -2 2 1708.14 1814.68 46.30 o -2 -2 2 48.88 41.64 2.96 o -1 -2 2 3349.21 3261.50 98.83 o 0 -2 2 1474.95 1508.60 38.36 o 2 -2 2 2195.39 2147.21 44.42 o 3 -2 2 2482.51 2450.98 50.43 o 4 -2 2 291.82 272.82 9.22 o 5 -2 2 936.05 954.04 22.62 o 6 -2 2 404.35 429.02 11.32 o 7 -2 2 133.37 138.29 5.34 o -7 -1 2 216.31 231.28 6.16 o -6 -1 2 202.12 208.34 5.43 o -5 -1 2 153.57 153.25 5.49 o -4 -1 2 701.23 747.86 19.94 o -3 -1 2 1618.67 1603.76 40.92 o -2 -1 2 392.66 368.12 14.68 o -1 -1 2 1737.29 1688.94 34.95 o 0 -1 2 3180.73 3034.90 76.51 o 1 -1 2 1026.95 1048.28 18.76 o 2 -1 2 891.69 898.66 18.66 o 3 -1 2 3913.17 3759.08 110.05 o 4 -1 2 656.97 686.63 13.71 o 5 -1 2 1.93 3.96 1.99 o 6 -1 2 412.97 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