#------------------------------------------------------------------------------ #$Date: 2021-09-11 05:00:10 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269100 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022452.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_2022452 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 29.3337 _cell_length_b 29.3337 _cell_length_c 7.3922 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.8195 _cod_data_source_file yp32191sup2.hkl _cod_data_source_block 1 _shelx_title ' UMD2362G_a.res in R3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' 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 2 -9 1.97 -15.06 26.82 o -1 1 -8 767.40 814.15 83.57 o 0 2 -8 13.26 -15.87 37.25 o -2 3 -8 51.76 57.96 27.06 o -4 4 -8 164.84 188.44 42.68 o -1 4 -8 64.76 99.75 28.95 o -3 5 -8 220.80 279.84 29.49 o 0 5 -8 198.22 180.20 44.36 o -5 6 -8 45.10 62.67 25.89 o -2 6 -8 218.94 242.89 29.07 o -7 7 -8 299.52 312.58 40.89 o -4 7 -8 302.77 342.32 33.77 o -1 7 -8 190.08 167.63 45.89 o -6 8 -8 157.75 179.04 27.42 o -3 8 -8 73.82 59.56 26.21 o 0 8 -8 747.07 741.79 72.54 o -8 9 -8 332.24 349.47 29.34 o -5 9 -8 238.93 250.97 28.41 o -2 9 -8 13.77 37.24 39.20 o -10 10 -8 730.70 883.89 84.34 o -7 10 -8 9.78 8.86 23.58 o -4 10 -8 124.15 131.76 25.67 o -1 10 -8 428.63 484.05 44.69 o -9 11 -8 9.86 46.88 23.02 o -6 11 -8 56.60 105.48 27.61 o -3 11 -8 11.91 41.68 30.30 o 0 11 -8 82.49 73.82 30.03 o -11 12 -8 4.36 -17.68 22.21 o -8 12 -8 47.92 95.32 24.10 o -5 12 -8 143.96 121.34 36.22 o -2 12 -8 11.34 46.26 26.40 o -13 13 -8 119.75 155.49 40.04 o -10 13 -8 9.21 17.91 24.39 o -7 13 -8 136.30 148.54 23.65 o -4 13 -8 40.10 46.82 24.12 o -1 13 -8 33.10 26.30 18.45 o -12 14 -8 107.45 124.06 24.24 o -9 14 -8 66.68 36.79 23.39 o -6 14 -8 11.97 13.11 20.47 o -3 14 -8 217.43 182.34 34.62 o 0 14 -8 26.37 -10.58 23.57 o -11 15 -8 21.95 18.69 24.88 o -8 15 -8 38.43 26.81 22.18 o -5 15 -8 25.25 33.38 19.61 o -2 15 -8 117.46 51.06 23.49 o -10 16 -8 2.04 36.78 21.32 o -7 16 -8 72.82 92.66 37.02 o -1 3 -7 598.10 616.18 33.81 o -3 4 -7 1111.59 1272.47 43.98 o -2 5 -7 1353.89 1252.60 47.48 o -4 6 -7 962.67 1048.97 42.31 o -1 6 -7 470.96 507.68 31.56 o -6 7 -7 196.03 188.64 31.47 o -3 7 -7 1626.56 1699.30 47.52 o -5 8 -7 1989.46 1960.98 51.09 o -2 8 -7 1027.27 1028.53 38.70 o -7 9 -7 85.97 123.06 22.67 o -4 9 -7 598.81 491.56 27.28 o -1 9 -7 225.29 218.63 22.68 o -9 10 -7 2.33 11.14 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18 -7 37.99 52.40 30.65 o -13 18 -7 55.79 63.07 19.58 o -10 18 -7 30.99 33.96 18.26 o -7 18 -7 32.51 23.50 19.39 o -4 18 -7 75.38 28.14 27.26 o -1 18 -7 2.80 1.34 11.09 o -18 19 -7 10.77 -9.43 19.01 o -15 19 -7 81.13 74.33 20.32 o -12 19 -7 51.39 66.72 21.09 o -9 19 -7 322.42 380.15 30.45 o -6 19 -7 91.69 79.73 16.45 o -3 19 -7 7.10 -1.64 8.04 o -17 20 -7 98.20 133.13 32.65 o -14 20 -7 267.27 262.23 38.67 o -11 20 -7 14.36 -2.41 21.64 o -8 20 -7 53.37 34.43 22.92 o -5 20 -7 180.03 206.80 35.74 o -2 20 -7 83.06 100.69 34.03 o -16 21 -7 158.50 147.24 20.65 o -13 21 -7 87.44 106.92 26.95 o -10 21 -7 104.57 86.33 27.44 o -7 21 -7 350.54 333.30 30.21 o -4 21 -7 185.80 194.96 34.43 o -15 22 -7 219.46 180.71 32.12 o -12 22 -7 58.80 46.47 20.57 o -9 22 -7 73.64 49.69 18.71 o 0 0 -6 3172.14 3162.81 106.32 o -1 2 -6 1399.33 1361.24 30.91 o -3 3 -6 1186.45 1260.74 42.22 o 0 3 -6 270.90 227.30 26.58 o -2 4 -6 49.74 33.96 16.12 o -4 5 -6 282.13 266.60 18.06 o -1 5 -6 1210.07 1136.95 27.66 o -6 6 -6 27.37 22.14 21.37 o -3 6 -6 1161.85 1192.72 29.60 o 0 6 -6 2421.14 2326.91 96.86 o -5 7 -6 196.66 188.56 17.62 o -2 7 -6 521.76 467.61 23.27 o -7 8 -6 401.51 449.87 23.51 o -4 8 -6 334.17 391.92 20.40 o -1 8 -6 1481.80 1409.57 33.84 o -9 9 -6 7779.52 7530.81 144.97 o -6 9 -6 71.21 85.85 17.74 o -3 9 -6 323.54 361.17 21.51 o 0 9 -6 920.73 847.71 37.53 o -8 10 -6 202.98 168.08 18.47 o -5 10 -6 1201.63 1156.62 30.03 o -2 10 -6 297.90 264.68 23.11 o -10 11 -6 53.58 66.84 17.76 o -7 11 -6 41.95 39.87 14.99 o -4 11 -6 224.18 200.69 17.45 o -1 11 -6 1236.91 1287.51 32.91 o -12 12 -6 33.46 5.04 23.40 o -9 12 -6 668.31 617.67 25.41 o -6 12 -6 578.73 621.66 23.19 o -3 12 -6 204.66 224.07 19.03 o 0 12 -6 82.21 46.36 25.15 o -11 13 -6 312.27 332.25 22.69 o -8 13 -6 338.86 380.07 20.02 o -5 13 -6 226.74 249.86 20.27 o -2 13 -6 373.59 379.83 19.94 o -13 14 -6 95.00 78.84 16.15 o -10 14 -6 199.28 226.00 19.84 o -7 14 -6 285.42 318.76 20.85 o -4 14 -6 1056.11 1075.74 32.50 o -1 14 -6 167.69 181.96 20.25 o -15 15 -6 12.44 -2.82 21.79 o -12 15 -6 121.82 89.28 18.19 o -9 15 -6 106.87 47.54 17.29 o -6 15 -6 168.26 174.54 16.92 o -3 15 -6 223.77 259.44 21.04 o 0 15 -6 93.13 142.14 26.69 o -14 16 -6 462.71 467.36 23.46 o -11 16 -6 58.77 39.18 17.07 o -8 16 -6 641.79 637.64 23.65 o -5 16 -6 316.17 302.73 20.56 o -2 16 -6 124.52 148.35 19.11 o -16 17 -6 77.88 104.16 20.38 o -13 17 -6 318.80 311.76 24.10 o -10 17 -6 90.61 66.43 16.49 o -7 17 -6 903.95 1001.17 29.07 o -4 17 -6 444.64 426.87 27.34 o -1 17 -6 135.94 143.65 15.66 o -18 18 -6 165.06 232.40 31.31 o -15 18 -6 1.46 -4.76 16.26 o -12 18 -6 176.00 184.72 19.82 o -9 18 -6 329.03 359.69 22.35 o -6 18 -6 64.47 37.76 12.92 o -3 18 -6 32.86 34.81 19.33 o 0 18 -6 506.25 548.06 62.20 o -17 19 -6 487.54 474.04 26.14 o -14 19 -6 103.32 96.55 19.40 o -11 19 -6 325.29 347.55 22.26 o -8 19 -6 27.43 41.28 12.77 o -5 19 -6 85.24 54.46 22.80 o -2 19 -6 352.58 372.61 35.35 o -19 20 -6 135.73 136.86 23.05 o -16 20 -6 172.98 150.77 20.05 o -13 20 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153.87 156.18 15.28 o -10 13 -5 402.01 372.18 17.39 o -7 13 -5 4506.84 4259.81 42.24 o -4 13 -5 27.40 46.19 12.66 o -1 13 -5 1674.47 1558.53 32.94 o -12 14 -5 2704.14 2783.50 35.27 o -9 14 -5 633.71 586.79 19.78 o -6 14 -5 701.45 726.92 21.66 o -3 14 -5 2212.14 2248.82 39.60 o -14 15 -5 1378.22 1305.48 28.91 o -11 15 -5 5439.25 5373.89 51.88 o -8 15 -5 1019.58 1077.52 25.04 o -5 15 -5 1360.68 1371.30 35.66 o -2 15 -5 1381.38 1258.08 26.51 o -13 16 -5 3824.28 3864.71 42.65 o -10 16 -5 1109.46 1121.17 26.86 o -7 16 -5 1633.05 1564.69 31.68 o -4 16 -5 1781.29 1737.25 30.15 o -1 16 -5 1071.14 979.12 39.79 o -15 17 -5 685.61 682.69 24.49 o -12 17 -5 304.90 310.20 16.97 o -9 17 -5 140.55 104.12 15.87 o -6 17 -5 444.33 455.67 17.95 o -3 17 -5 1360.96 1260.93 32.27 o -17 18 -5 349.97 402.78 21.28 o -14 18 -5 212.61 178.46 17.83 o -11 18 -5 180.94 177.40 15.67 o -8 18 -5 242.90 253.56 24.83 o -5 18 -5 1266.63 1133.58 22.63 o -2 18 -5 854.63 917.51 35.42 o -16 19 -5 511.16 550.85 22.69 o -13 19 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12.86 o -5 11 -4 511.36 466.50 16.95 o -2 11 -4 4305.86 4573.32 44.74 o -10 12 -4 225.59 265.01 14.00 o -7 12 -4 311.08 278.79 13.69 o -4 12 -4 538.30 503.08 16.97 o -1 12 -4 33.35 40.67 8.52 o -12 13 -4 990.35 874.48 20.51 o -9 13 -4 744.60 736.79 19.48 o -6 13 -4 1375.11 1306.43 22.67 o -3 13 -4 341.35 378.56 15.33 o 0 13 -4 1843.21 1753.92 30.78 o -14 14 -4 1764.34 1858.10 36.93 o -11 14 -4 335.36 326.26 15.37 o -8 14 -4 1154.64 1233.26 21.87 o -5 14 -4 122.81 135.42 11.42 o -2 14 -4 324.98 301.56 12.33 o -13 15 -4 241.81 241.43 14.62 o -10 15 -4 1231.07 1143.61 22.08 o -7 15 -4 712.26 743.21 20.36 o -4 15 -4 5220.81 4947.29 44.61 o -1 15 -4 1038.35 907.29 23.41 o -15 16 -4 209.90 157.92 13.82 o -12 16 -4 2117.67 1932.57 27.44 o -9 16 -4 280.75 315.17 14.90 o -6 16 -4 350.90 396.67 15.24 o -3 16 -4 660.80 601.49 17.81 o 0 16 -4 441.31 434.74 32.55 o -17 17 -4 1185.36 1238.38 36.61 o -14 17 -4 1175.06 1039.70 22.43 o -11 17 -4 223.72 272.06 14.38 o -8 17 -4 3534.38 3478.95 34.94 o -5 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494.88 20.47 o -13 29 0 490.68 465.44 18.74 o -10 29 0 1844.74 1843.75 33.11 o -7 29 0 96.55 60.26 11.30 o -4 29 0 689.28 699.05 26.11 o -1 29 0 635.82 763.85 23.41 o -30 30 0 111.71 117.90 29.97 o -27 30 0 146.92 177.87 17.30 o -24 30 0 250.70 317.58 20.68 o -21 30 0 840.69 764.53 32.75 o -18 30 0 78.78 52.90 14.59 o -15 30 0 506.09 605.44 20.55 o -12 30 0 79.60 51.06 12.76 o -9 30 0 829.53 801.81 19.96 o -6 30 0 244.91 242.68 17.44 o -3 30 0 142.60 166.63 13.75 o 0 30 0 108.33 87.13 22.43 o -29 31 0 19.87 45.07 27.72 o -26 31 0 29.83 56.63 16.02 o -23 31 0 114.74 128.20 16.65 o -20 31 0 52.49 39.74 16.34 o -17 31 0 204.47 231.76 17.83 o -14 31 0 207.57 196.50 16.27 o -11 31 0 50.46 51.96 13.68 o -8 31 0 121.31 153.28 16.61 o -5 31 0 26.88 40.15 12.75 o -2 31 0 19.46 22.22 14.51 o -28 32 0 20.93 22.51 16.86 o -25 32 0 300.84 275.11 21.85 o -22 32 0 165.55 184.45 17.84 o -19 32 0 114.85 85.02 15.86 o -16 32 0 174.69 145.05 16.13 o -13 32 0 114.95 85.19 13.95 o -10 32 0 166.79 182.87 16.20 o -7 32 0 307.00 353.98 28.91 o -4 32 0 20.27 34.53 21.01 o -27 33 0 244.00 300.24 27.07 o -24 33 0 116.51 111.06 18.30 o -21 33 0 29.83 41.76 18.14 o -18 33 0 148.04 172.75 19.10 o -15 33 0 142.12 140.36 15.29 o -12 33 0 32.22 18.45 16.32 o -9 33 0 110.05 96.63 17.19 o -6 33 0 242.40 193.05 31.07 o -26 34 0 42.71 32.49 14.89 o -23 34 0 300.50 267.48 20.48 o -20 34 0 12.15 57.21 23.15 o -17 34 0 33.81 39.84 16.78 o -14 34 0 13.80 39.68 13.90 o -11 34 0 299.41 261.02 17.84 o -8 34 0 42.14 59.04 18.55 o -22 35 0 44.75 29.47 16.38 o -19 35 0 26.80 78.60 17.31 o -16 35 0 27.30 64.71 20.87 o -13 35 0 45.91 -1.97 11.45 o -2 3 1 27345.34 26059.22 291.66 o -5 6 1 7371.17 7377.16 41.32 o -2 6 1 36048.23 36368.87 219.93 o -1 7 1 30649.29 30978.82 146.08 o -6 8 1 1162.10 1608.93 15.13 o -3 8 1 12863.51 12673.33 62.53 o -8 9 1 4874.92 5400.34 33.06 o -5 9 1 18728.95 20094.89 96.93 o -2 9 1 12662.04 12952.16 67.40 o -7 10 1 14167.68 13687.21 67.59 o -4 10 1 12559.13 11523.42 57.78 o -1 10 1 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