#------------------------------------------------------------------------------ #$Date: 2024-10-31 05:00:02 +0200 (Thu, 31 Oct 2024) $ #$Revision: 295689 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312679.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_2312679 _cell_angle_alpha 90.000 _cell_angle_beta 103.688 _cell_angle_gamma 90.000 _cell_length_a 15.4147 _cell_length_b 5.7191 _cell_length_c 27.2324 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7925 _cod_data_source_file cu3183Isup2.hkl _cod_data_source_block I _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.53 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 2 0 0 3292.00 2614.02 36.36 o 3 0 0 446.56 469.95 25.22 o 4 0 0 28858.44 25717.63 324.95 o 5 0 0 418.75 359.24 23.48 o 6 0 0 13097.20 12417.02 389.21 o 7 0 0 257.94 274.91 50.95 o 8 0 0 454.49 388.05 40.28 o 9 0 0 88.73 85.81 32.67 o 10 0 0 16449.93 17206.56 189.00 o 11 0 0 27.17 19.12 17.02 o 12 0 0 760.94 762.65 42.87 o 13 0 0 43.40 34.33 12.38 o 14 0 0 4399.61 4792.93 240.81 o 15 0 0 434.48 409.45 57.34 o 16 0 0 73.69 71.57 18.47 o 17 0 0 193.64 30.12 14.08 o 18 0 0 962.13 969.50 259.53 o 1 1 0 3006.81 2569.14 17.34 o 2 1 0 4489.19 4399.45 75.87 o 3 1 0 6191.97 5837.48 85.79 o 4 1 0 878.90 690.56 22.44 o 5 1 0 945.67 845.23 81.46 o 6 1 0 854.59 769.16 25.14 o 7 1 0 781.37 743.90 61.06 o 8 1 0 874.19 797.19 32.03 o 9 1 0 571.76 505.62 32.29 o 10 1 0 446.41 451.60 35.02 o 11 1 0 108.62 128.61 27.36 o 12 1 0 283.30 241.47 27.98 o 13 1 0 16.76 7.24 8.11 o 14 1 0 1110.68 1225.35 84.03 o 15 1 0 115.19 123.04 13.76 o 16 1 0 63.79 59.02 11.34 o 17 1 0 57.83 37.12 16.20 o 18 1 0 153.57 204.63 43.49 o 0 2 0 2631.31 2253.05 27.04 o 1 2 0 991.90 812.03 16.24 o 2 2 0 16087.29 15593.28 83.80 o 3 2 0 2967.47 2777.50 28.89 o 4 2 0 2215.85 2375.66 30.22 o 5 2 0 417.17 449.43 18.59 o 6 2 0 1876.42 1993.43 46.19 o 7 2 0 2.65 1.05 6.63 o 8 2 0 59.96 67.94 16.00 o 9 2 0 23.79 26.71 7.66 o 10 2 0 236.53 189.08 28.36 o 11 2 0 124.51 137.31 18.96 o 12 2 0 949.15 910.01 70.39 o 13 2 0 1987.99 2152.09 77.62 o 14 2 0 0.63 0.01 7.23 o 15 2 0 9.46 21.68 9.21 o 16 2 0 300.82 244.63 25.82 o 17 2 0 8.37 3.92 10.69 o 18 2 0 270.28 251.15 62.74 o 1 3 0 453.62 527.96 20.90 o 2 3 0 24.47 6.54 7.17 o 3 3 0 3962.27 4473.20 50.09 o 4 3 0 18.05 20.52 10.60 o 5 3 0 898.87 975.69 32.24 o 6 3 0 40.75 24.22 10.76 o 7 3 0 2.34 4.03 8.68 o 8 3 0 107.78 111.67 14.12 o 9 3 0 24.96 31.09 10.16 o 10 3 0 58.13 70.16 10.97 o 11 3 0 1112.83 1072.24 110.27 o 12 3 0 202.17 203.22 25.42 o 13 3 0 118.44 117.26 11.47 o 14 3 0 58.97 63.69 9.01 o 15 3 0 214.07 194.12 21.52 o 16 3 0 198.76 179.92 46.52 o 17 3 0 3.04 14.79 16.93 o 0 4 0 80.85 36.47 18.80 o 1 4 0 3972.96 4184.75 35.61 o 2 4 0 142.07 147.14 11.23 o 3 4 0 963.93 973.62 31.33 o 4 4 0 20.55 35.98 8.75 o 5 4 0 215.03 204.76 15.44 o 6 4 0 128.37 151.61 16.74 o 7 4 0 175.24 130.34 18.41 o 8 4 0 833.75 826.14 88.28 o 9 4 0 3092.27 3314.02 55.83 o 10 4 0 1099.15 1182.30 53.47 o 11 4 0 1700.53 1799.67 48.56 o 12 4 0 361.49 351.55 40.19 o 13 4 0 772.23 906.19 51.86 o 14 4 0 426.09 373.84 43.63 o 15 4 0 1.02 17.47 23.89 o 1 5 0 401.78 353.58 31.12 o 2 5 0 2020.92 2298.25 56.27 o 3 5 0 1178.59 1202.12 37.83 o 4 5 0 52.39 32.41 4.68 o 5 5 0 22.32 12.58 5.79 o 6 5 0 0.03 6.01 7.46 o 7 5 0 309.86 389.20 26.92 o 8 5 0 70.76 58.81 8.73 o 9 5 0 20.23 16.77 5.32 o 10 5 0 24.28 23.18 6.89 o 11 5 0 596.41 613.30 40.24 o 12 5 0 31.93 32.60 7.76 o 13 5 0 189.62 127.04 21.76 o 0 6 0 722.84 777.88 41.16 o 1 6 0 479.49 510.67 33.12 o 2 6 0 34.70 23.44 4.49 o 3 6 0 125.62 118.63 10.54 o 4 6 0 948.97 988.56 46.21 o 5 6 0 76.76 56.31 9.06 o 6 6 0 728.82 648.89 53.19 o 7 6 0 409.18 308.25 31.29 o 8 6 0 38.88 30.82 14.62 o 9 6 0 207.19 177.70 33.10 o 2 7 0 36.11 22.44 6.15 o -18 1 1 222.76 253.09 37.15 o -17 1 1 6.54 19.82 6.15 o -16 1 1 1.43 3.69 7.44 o -15 1 1 164.93 200.99 24.90 o -14 1 1 141.44 143.92 18.24 o -13 1 1 80.66 67.77 12.62 o -12 1 1 279.65 280.43 26.84 o -11 1 1 4326.93 4364.65 62.16 o -10 1 1 26.59 14.55 8.90 o -9 1 1 21.54 5.54 6.62 o -8 1 1 86.23 91.69 20.41 o -7 1 1 306.43 334.17 55.42 o -6 1 1 197.25 154.02 27.47 o -5 1 1 17729.99 16536.30 168.64 o -4 1 1 36.13 8.65 12.54 o -3 1 1 3204.86 2506.31 29.47 o -2 1 1 1898.07 1869.38 28.25 o -1 1 1 20705.74 19371.18 68.26 o 0 1 1 3.67 8.40 3.05 o 1 1 1 17946.63 15869.63 123.64 o 2 1 1 845.66 878.52 54.47 o 3 1 1 5938.29 5275.89 90.31 o 4 1 1 175.75 112.29 17.40 o 5 1 1 2081.45 1847.10 38.23 o 6 1 1 9.11 3.10 9.85 o 7 1 1 2521.47 2390.20 190.37 o 8 1 1 359.38 297.74 33.45 o 9 1 1 7241.05 7635.96 102.80 o 10 1 1 19.18 32.98 16.49 o 11 1 1 4097.73 4213.09 75.95 o 12 1 1 1191.09 1249.44 34.84 o 13 1 1 1253.67 1263.22 33.45 o 14 1 1 276.67 284.39 29.90 o 15 1 1 4.19 13.08 5.49 o 16 1 1 42.95 43.13 11.28 o 17 1 1 1938.91 2247.54 64.23 o 18 1 1 7.11 23.58 9.31 o -18 2 1 760.69 760.69 131.28 o -17 2 1 78.74 56.41 17.80 o -16 2 1 5.01 26.54 11.21 o -15 2 1 0.23 15.01 9.34 o -14 2 1 93.22 74.66 11.29 o -13 2 1 12.88 5.60 9.52 o -12 2 1 241.73 251.23 35.48 o -11 2 1 190.50 179.65 21.54 o -10 2 1 302.01 283.94 25.22 o -9 2 1 47.35 64.63 14.41 o -8 2 1 1633.93 1568.76 45.12 o -7 2 1 13.60 11.72 8.16 o -6 2 1 1156.64 1249.39 126.82 o -5 2 1 345.83 364.49 30.32 o -4 2 1 2720.45 3038.90 29.97 o -3 2 1 871.90 955.08 15.84 o -2 2 1 19910.12 19380.63 137.98 o -1 2 1 92.53 82.57 11.52 o 0 2 1 1030.80 959.18 18.86 o 1 2 1 1787.94 1472.01 20.11 o 2 2 1 6167.56 5813.17 32.86 o 3 2 1 2007.04 2018.06 29.37 o 4 2 1 1432.84 1281.16 30.86 o 5 2 1 49.71 36.28 8.00 o 6 2 1 418.46 450.12 26.65 o 7 2 1 42.18 25.20 5.27 o 8 2 1 223.63 203.76 19.65 o 9 2 1 2.52 -5.86 9.99 o 10 2 1 206.67 243.01 27.40 o 11 2 1 1625.10 1623.56 44.52 o 12 2 1 6227.08 6669.39 156.34 o 13 2 1 0.18 -12.40 12.40 o 14 2 1 879.03 900.99 47.70 o 15 2 1 216.94 220.39 22.58 o 16 2 1 2.62 11.22 7.63 o 17 2 1 131.50 101.54 24.74 o -17 3 1 203.83 182.17 36.54 o -16 3 1 784.57 835.32 135.66 o -15 3 1 344.31 320.24 31.69 o -14 3 1 16.72 13.62 4.89 o -13 3 1 2190.48 2475.00 55.72 o -12 3 1 334.42 377.28 41.77 o -11 3 1 870.26 899.23 38.13 o -10 3 1 102.05 105.17 11.00 o -9 3 1 350.71 334.03 22.07 o -8 3 1 110.69 132.58 16.85 o -7 3 1 1453.54 1559.29 33.35 o -6 3 1 21.60 17.22 7.71 o -5 3 1 159.64 209.57 20.28 o -4 3 1 2349.74 2319.71 27.81 o -3 3 1 148.57 109.92 19.52 o -2 3 1 4793.61 4641.57 33.78 o -1 3 1 8.00 12.43 3.84 o 0 3 1 17.65 32.85 5.06 o 1 3 1 1359.95 1403.40 40.19 o 2 3 1 469.33 405.55 27.07 o 3 3 1 333.72 364.01 21.90 o 4 3 1 27.19 19.47 5.03 o 5 3 1 176.88 216.29 19.52 o 6 3 1 2.31 11.39 8.64 o 7 3 1 1226.87 1283.50 42.32 o 8 3 1 234.95 238.84 26.47 o 9 3 1 5.05 7.98 6.16 o 10 3 1 532.89 555.04 26.34 o 11 3 1 4.93 1.31 9.70 o 12 3 1 395.31 425.81 53.75 o 13 3 1 12.14 15.00 5.55 o 14 3 1 419.93 482.20 35.16 o 15 3 1 3.69 1.95 6.81 o 16 3 1 198.60 194.21 34.40 o -15 4 1 16.35 9.70 40.37 o -14 4 1 890.23 955.00 48.15 o -13 4 1 156.31 145.16 12.68 o -12 4 1 532.48 582.54 41.57 o -11 4 1 382.68 391.84 30.33 o -10 4 1 113.69 133.94 14.26 o -9 4 1 12.14 9.62 12.57 o -8 4 1 806.83 821.69 38.23 o -7 4 1 196.81 239.68 20.45 o -6 4 1 14.35 24.84 8.85 o -5 4 1 31.00 33.63 7.78 o -4 4 1 2303.78 2442.24 43.31 o -3 4 1 206.06 221.69 25.69 o -2 4 1 940.78 925.05 35.75 o -1 4 1 7.17 12.90 4.79 o 0 4 1 127.12 116.26 12.93 o 1 4 1 563.45 629.34 35.41 o 2 4 1 18.12 9.18 5.27 o 3 4 1 10.62 6.61 8.55 o 4 4 1 676.45 755.84 29.31 o 5 4 1 44.91 39.78 9.29 o 6 4 1 3535.65 3747.73 49.97 o 7 4 1 235.62 254.24 24.85 o 8 4 1 22.47 8.15 6.77 o 9 4 1 46.34 41.45 11.66 o 10 4 1 301.30 321.88 32.61 o 11 4 1 374.93 277.99 90.81 o 12 4 1 3.02 -4.20 6.70 o 13 4 1 0.32 8.88 7.70 o 14 4 1 427.25 393.29 58.81 o 15 4 1 277.99 295.00 76.47 o -13 5 1 32.73 15.86 15.33 o -12 5 1 26.02 9.18 6.82 o -11 5 1 649.14 714.91 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48.85 o 2 6 1 779.34 806.97 41.35 o 3 6 1 3.44 4.67 3.92 o 4 6 1 45.36 37.57 7.56 o 5 6 1 5.02 3.91 6.13 o 6 6 1 466.81 443.47 36.23 o 7 6 1 7.60 2.42 9.15 o 8 6 1 208.57 183.15 17.69 o 9 6 1 2.12 21.58 23.26 o -1 7 1 237.72 216.68 30.95 o 0 7 1 4.98 10.52 10.52 o 1 7 1 41.54 32.23 8.09 o 2 7 1 1.68 5.48 8.33 o 3 7 1 202.05 235.82 78.79 o -19 0 2 861.55 666.12 241.35 o -18 0 2 663.12 678.77 66.84 o -17 0 2 2.99 1.60 9.91 o -16 0 2 1084.92 1359.74 46.28 o -15 0 2 1931.33 2076.70 82.66 o -14 0 2 1264.54 1223.68 94.65 o -13 0 2 595.94 636.75 45.50 o -12 0 2 5756.56 6005.86 95.47 o -11 0 2 948.83 853.88 33.03 o -10 0 2 1704.84 1762.46 56.47 o -9 0 2 1361.95 1230.56 41.84 o -8 0 2 22531.32 23851.25 294.82 o -7 0 2 13.82 33.65 19.25 o -5 0 2 681.25 634.90 50.35 o -4 0 2 1231.17 1282.17 32.26 o -3 0 2 192.80 236.61 26.59 o -2 0 2 405.74 244.42 12.95 o 1 0 2 0.08 -6.42 6.42 o 2 0 2 7861.60 7216.22 55.26 o 3 0 2 169.19 206.79 27.66 o 4 0 2 4936.35 4786.02 64.44 o 5 0 2 170.87 157.88 22.93 o 6 0 2 6176.47 5231.63 130.66 o 7 0 2 509.53 476.24 28.85 o 8 0 2 705.04 759.62 44.94 o 9 0 2 4778.00 4896.63 87.83 o 10 0 2 2541.36 2919.66 57.13 o 11 0 2 1689.95 1823.52 48.93 o 12 0 2 12458.11 13765.32 252.57 o 13 0 2 60.09 52.46 13.70 o 14 0 2 420.93 416.10 72.33 o 15 0 2 806.63 788.60 43.45 o 16 0 2 1088.19 1196.05 62.56 o 17 0 2 79.56 101.60 40.11 o 18 0 2 40.84 13.90 10.52 o -18 1 2 12.14 8.90 6.07 o -17 1 2 4.22 11.44 9.80 o -16 1 2 349.99 420.66 35.78 o -15 1 2 1954.75 2003.93 51.63 o -14 1 2 16.04 8.97 6.15 o -13 1 2 118.81 110.03 11.82 o -12 1 2 325.30 297.11 29.23 o -11 1 2 529.12 467.37 45.99 o -10 1 2 321.59 317.43 29.62 o -9 1 2 545.51 501.11 26.29 o -8 1 2 537.52 614.42 118.71 o -7 1 2 624.75 701.50 61.22 o -6 1 2 2459.11 2293.61 30.14 o -5 1 2 1379.31 1287.00 31.96 o -4 1 2 3476.31 3160.63 35.50 o -3 1 2 1565.00 1654.62 43.53 o -2 1 2 4007.16 3846.79 35.35 o -1 1 2 17054.00 15370.75 78.60 o 0 1 2 1317.42 1253.88 16.39 o 1 1 2 7949.59 7692.20 31.73 o 2 1 2 23.12 105.48 14.84 o 3 1 2 17.54 31.64 10.89 o 4 1 2 1033.29 849.28 27.08 o 5 1 2 75.93 43.38 27.63 o 6 1 2 226.94 216.69 24.06 o 7 1 2 4002.04 4045.96 132.95 o 8 1 2 46.05 26.84 10.76 o 9 1 2 1623.18 1725.26 50.77 o 10 1 2 1561.06 1472.44 39.53 o 11 1 2 3144.57 3275.78 93.85 o 12 1 2 150.06 122.71 21.61 o 13 1 2 409.09 436.38 47.52 o 14 1 2 669.08 706.42 90.70 o 15 1 2 258.47 272.57 22.45 o 16 1 2 106.00 110.63 16.90 o 17 1 2 23.10 9.87 7.89 o 18 1 2 72.89 45.80 12.69 o -17 2 2 161.79 152.86 26.47 o -16 2 2 165.88 161.05 18.41 o -15 2 2 24.21 15.46 8.42 o -14 2 2 18.08 9.92 5.45 o -13 2 2 1455.41 1457.56 54.11 o -12 2 2 76.09 68.31 11.54 o -11 2 2 1.63 2.07 11.22 o -10 2 2 36.88 11.92 12.15 o -9 2 2 39.30 41.94 13.18 o -8 2 2 792.74 734.53 48.74 o -7 2 2 98.77 72.87 9.14 o -6 2 2 124.54 127.46 15.32 o -5 2 2 1748.43 1787.60 36.08 o -4 2 2 3632.67 3782.14 39.81 o -3 2 2 358.90 423.46 17.87 o -2 2 2 411.93 363.88 19.58 o -1 2 2 78.75 44.40 6.11 o 0 2 2 5.75 -3.83 6.06 o 1 2 2 1584.57 1321.31 18.73 o 2 2 2 3826.34 3702.34 25.66 o 3 2 2 841.69 895.90 27.10 o 4 2 2 52.35 37.46 7.80 o 5 2 2 4.99 -3.22 7.35 o 6 2 2 1315.03 1149.58 55.43 o 7 2 2 18.87 14.49 10.09 o 8 2 2 1.13 0.98 11.94 o 9 2 2 42.01 44.36 10.67 o 10 2 2 204.09 196.83 19.76 o 11 2 2 857.91 834.61 47.79 o 12 2 2 5743.98 6298.88 187.45 o 13 2 2 261.95 242.51 24.85 o 14 2 2 36.93 28.89 12.89 o 15 2 2 137.35 122.11 14.25 o 16 2 2 321.45 310.87 38.86 o 17 2 2 48.20 24.60 19.61 o -17 3 2 25.62 32.44 18.54 o -16 3 2 167.35 149.43 17.17 o -15 3 2 73.59 77.63 10.58 o -14 3 2 401.17 394.03 33.40 o -13 3 2 1494.73 1617.00 48.89 o -12 3 2 143.46 127.95 15.07 o -11 3 2 84.50 52.70 15.38 o -10 3 2 45.59 35.43 10.40 o -9 3 2 582.82 533.06 35.24 o -8 3 2 0.02 8.23 7.81 o -7 3 2 310.40 293.43 24.53 o -6 3 2 20.39 29.59 8.81 o -5 3 2 1507.61 1813.72 31.88 o -4 3 2 623.62 661.62 28.34 o -3 3 2 1603.43 1874.38 27.68 o -2 3 2 44.64 38.69 13.83 o -1 3 2 1415.23 1422.34 20.22 o 0 3 2 183.71 176.56 11.91 o 1 3 2 898.84 927.58 29.38 o 2 3 2 61.22 46.54 5.90 o 3 3 2 693.64 684.17 25.46 o 4 3 2 1.16 -1.76 4.58 o 5 3 2 1456.01 1484.50 46.03 o 6 3 2 99.29 101.36 14.40 o 7 3 2 13.90 41.32 15.39 o 8 3 2 52.68 59.38 9.89 o 9 3 2 448.26 446.67 27.63 o 10 3 2 3.08 7.39 12.38 o 11 3 2 432.51 519.75 46.56 o 12 3 2 620.91 581.98 77.29 o 13 3 2 186.42 204.43 22.87 o 14 3 2 326.79 321.33 31.77 o 15 3 2 292.52 277.87 22.78 o -15 4 2 29.39 40.31 13.66 o -14 4 2 124.60 108.10 12.38 o -13 4 2 1074.91 1230.53 52.51 o -12 4 2 231.58 220.29 21.96 o -11 4 2 143.07 136.54 16.99 o -10 4 2 369.02 378.93 22.57 o -9 4 2 1029.51 1083.14 43.53 o -8 4 2 3.13 5.64 7.04 o -7 4 2 1638.12 1689.13 39.12 o -6 4 2 126.30 121.33 12.56 o -5 4 2 18.93 29.89 7.87 o -4 4 2 0.50 9.46 7.15 o -3 4 2 2019.89 2010.80 44.18 o -2 4 2 24.57 16.20 4.47 o -1 4 2 1489.29 1510.22 31.43 o 0 4 2 252.07 226.53 15.81 o 1 4 2 6513.03 7076.84 52.54 o 2 4 2 205.12 215.51 15.52 o 3 4 2 3049.57 3297.52 41.42 o 4 4 2 1077.37 1103.34 35.64 o 5 4 2 1103.08 1180.03 47.79 o 6 4 2 503.93 480.06 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