#------------------------------------------------------------------------------ #$Date: 2024-01-13 04:34:57 +0200 (Sat, 13 Jan 2024) $ #$Revision: 289075 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023005.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_2023005 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6106 _cell_length_b 7.8024 _cell_length_c 25.4699 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.7816 _cod_data_source_file yz2048Isup2.hkl _cod_data_source_block I _shelx_title ' ij1022_auto_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 28366.09 31034.32 452.77 o 4 0 0 7022.03 7099.30 142.02 o 6 0 0 4665.92 5025.91 102.15 o 8 0 0 42.75 38.78 15.17 o 1 1 0 901.33 912.74 54.43 o 2 1 0 323.65 458.44 18.82 o 3 1 0 1901.95 2203.07 40.91 o 4 1 0 3127.14 2998.30 42.01 o 5 1 0 21.63 34.89 9.62 o 6 1 0 1010.75 1059.38 18.35 o 7 1 0 1191.67 1129.71 23.72 o 8 1 0 517.29 611.62 16.66 o 9 1 0 1550.96 1668.33 28.33 o 0 2 0 12158.42 11986.84 127.60 o 1 2 0 5629.60 6695.53 109.32 o 2 2 0 62.60 73.64 14.56 o 3 2 0 2365.25 2702.73 48.27 o 4 2 0 232.31 229.46 14.90 o 5 2 0 2978.89 3141.19 53.58 o 6 2 0 211.35 227.70 10.35 o 7 2 0 178.23 177.40 12.29 o 8 2 0 62.48 83.97 15.61 o 9 2 0 7.18 18.54 6.07 o 1 3 0 1271.79 1241.21 19.44 o 2 3 0 98.56 62.89 6.75 o 3 3 0 6222.57 6065.94 116.33 o 4 3 0 6123.06 5785.18 79.72 o 5 3 0 954.95 835.83 46.40 o 6 3 0 1880.26 1597.07 37.60 o 7 3 0 396.58 439.25 10.25 o 8 3 0 582.37 627.16 42.95 o 9 3 0 857.90 922.21 17.60 o 0 4 0 47131.92 44174.30 698.93 o 1 4 0 765.93 956.02 27.32 o 2 4 0 12791.41 12993.83 249.96 o 3 4 0 989.04 1044.63 45.09 o 4 4 0 2981.94 3171.39 52.98 o 5 4 0 773.20 672.79 24.43 o 6 4 0 2830.08 2779.04 87.61 o 7 4 0 943.00 867.95 22.98 o 8 4 0 23.30 26.24 7.29 o 1 5 0 126.30 113.26 11.09 o 2 5 0 220.27 228.03 13.49 o 3 5 0 16.88 40.55 20.37 o 4 5 0 609.76 617.06 12.82 o 5 5 0 126.99 131.83 9.06 o 6 5 0 63.51 78.15 7.41 o 7 5 0 259.91 301.80 11.55 o 8 5 0 15.18 10.71 2.94 o 0 6 0 139.49 184.71 36.16 o 1 6 0 326.29 336.60 17.37 o 2 6 0 675.68 636.09 8.89 o 3 6 0 108.64 135.34 5.48 o 4 6 0 20.60 23.80 6.86 o 5 6 0 476.91 436.78 15.29 o 6 6 0 243.22 278.04 8.07 o 7 6 0 392.59 455.62 25.77 o 1 7 0 1887.97 1849.60 14.78 o 2 7 0 397.76 409.45 7.69 o 3 7 0 5078.06 5057.45 30.15 o 4 7 0 1956.17 2015.52 27.70 o 5 7 0 241.40 218.19 8.79 o 6 7 0 620.13 636.14 17.18 o 0 8 0 1906.56 1960.33 21.80 o 1 8 0 668.10 662.00 8.31 o 2 8 0 429.26 458.28 7.96 o 3 8 0 188.34 186.19 7.14 o 4 8 0 546.74 583.06 13.26 o 5 8 0 553.82 594.36 46.12 o 1 9 0 3.99 10.98 4.03 o 2 9 0 573.50 543.23 9.72 o 3 9 0 147.85 160.23 6.50 o 4 9 0 20.86 20.80 2.57 o 1 0 1 4477.05 5541.03 99.64 o 2 0 1 10518.51 11487.05 130.52 o 3 0 1 12512.56 13688.96 159.23 o 4 0 1 428.82 618.20 20.31 o 5 0 1 4389.92 4438.11 56.14 o 6 0 1 17.87 35.74 10.64 o 7 0 1 4384.46 4646.67 58.97 o 8 0 1 60.38 62.20 11.10 o 9 0 1 300.66 420.80 18.18 o -9 1 1 144.93 161.66 8.77 o -8 1 1 254.20 308.69 12.89 o -7 1 1 1438.14 1553.58 27.94 o -6 1 1 1835.67 1910.03 36.69 o -5 1 1 1244.33 1126.23 26.01 o -4 1 1 280.82 313.53 18.02 o -3 1 1 13622.05 15067.23 204.58 o -2 1 1 4628.96 4804.26 114.52 o -1 1 1 6551.49 6612.14 174.00 o 0 1 1 11185.47 11043.32 92.12 o 1 1 1 6453.99 6574.24 73.95 o 2 1 1 3390.16 3847.97 70.40 o 3 1 1 14535.66 16300.60 151.26 o 4 1 1 454.44 565.36 26.03 o 5 1 1 1240.77 1183.91 26.59 o 6 1 1 2354.89 2293.12 31.30 o 7 1 1 1304.90 1332.84 25.88 o 8 1 1 104.28 99.19 10.98 o 9 1 1 274.12 362.96 11.64 o -9 2 1 316.80 387.22 15.85 o -8 2 1 253.13 273.66 12.67 o -7 2 1 653.50 645.95 17.59 o -6 2 1 2402.13 2171.94 28.73 o -5 2 1 1455.67 1514.73 43.46 o -4 2 1 1103.92 954.28 31.55 o -3 2 1 24901.87 24884.35 383.38 o -2 2 1 1361.58 1389.00 133.90 o -1 2 1 22547.02 23562.46 955.26 o 0 2 1 2420.82 2559.60 67.33 o 1 2 1 22038.29 23496.80 307.83 o 2 2 1 1221.82 1166.21 43.05 o 3 2 1 24105.10 24953.98 383.26 o 4 2 1 1432.89 1605.01 40.39 o 5 2 1 1800.20 2000.56 59.42 o 6 2 1 2586.65 2613.24 26.49 o 7 2 1 681.89 763.40 18.93 o 8 2 1 283.63 309.76 17.03 o 9 2 1 249.88 245.31 18.29 o -9 3 1 97.24 97.22 26.70 o -8 3 1 237.10 279.84 17.55 o -7 3 1 1468.68 1558.18 39.55 o -6 3 1 736.38 673.71 16.02 o -5 3 1 832.41 833.13 20.68 o -4 3 1 434.21 468.21 31.00 o -3 3 1 7337.41 7589.44 83.18 o -2 3 1 723.45 766.48 21.71 o -1 3 1 6773.99 5936.85 71.88 o 0 3 1 1024.24 955.75 19.02 o 1 3 1 7910.64 7125.99 78.46 o 2 3 1 937.49 947.29 21.43 o 3 3 1 6837.66 7045.82 210.50 o 4 3 1 443.41 474.04 37.79 o 5 3 1 462.80 391.01 23.17 o 6 3 1 877.45 934.83 16.52 o 7 3 1 1499.88 1461.09 27.05 o 8 3 1 347.20 459.41 19.85 o 9 3 1 66.27 49.90 7.21 o -8 4 1 33.76 41.33 14.31 o -7 4 1 1332.29 1259.95 30.58 o -6 4 1 176.11 155.04 11.14 o -5 4 1 947.99 912.03 35.23 o -4 4 1 588.92 626.42 21.11 o -3 4 1 2432.90 2394.26 43.49 o -2 4 1 5216.98 5111.83 67.69 o -1 4 1 1165.71 1037.62 26.04 o 0 4 1 5531.16 5028.68 102.20 o 1 4 1 997.62 992.54 135.27 o 2 4 1 6556.48 6910.15 117.60 o 3 4 1 2036.34 2085.78 38.45 o 4 4 1 316.13 302.73 15.88 o 5 4 1 1123.25 1088.15 52.48 o 6 4 1 150.82 147.72 18.53 o 7 4 1 1551.68 1625.90 28.35 o 8 4 1 0.16 6.90 9.49 o -8 5 1 105.10 106.72 5.66 o -7 5 1 1000.12 1051.64 15.88 o -6 5 1 1265.33 1213.49 17.05 o -5 5 1 592.64 571.29 18.33 o -4 5 1 1192.02 1100.99 16.85 o -3 5 1 1942.31 1716.52 66.52 o -2 5 1 2509.18 2410.69 41.57 o -1 5 1 695.39 735.31 21.86 o 0 5 1 10034.22 9767.40 374.72 o 1 5 1 458.18 400.59 12.08 o 2 5 1 1826.01 1750.19 48.84 o 3 5 1 2174.23 2263.84 77.14 o 4 5 1 1226.63 1104.42 18.67 o 5 5 1 436.88 433.97 13.31 o 6 5 1 1483.61 1356.83 34.10 o 7 5 1 844.09 784.92 15.33 o 8 5 1 41.94 32.52 6.58 o -7 6 1 154.25 162.29 14.62 o -6 6 1 959.59 958.70 15.74 o -5 6 1 349.21 349.36 10.60 o -4 6 1 354.79 441.08 11.42 o -3 6 1 4550.37 4714.90 26.05 o -2 6 1 42.88 41.79 4.51 o -1 6 1 2287.54 2300.65 78.07 o 0 6 1 990.98 771.38 23.17 o 1 6 1 2026.26 1947.78 43.63 o 2 6 1 10.01 19.47 4.39 o 3 6 1 4333.23 4405.78 92.67 o 4 6 1 510.87 544.15 43.93 o 5 6 1 577.17 580.24 14.20 o 6 6 1 745.40 754.32 14.13 o 7 6 1 153.62 110.88 9.75 o -6 7 1 439.56 388.05 10.29 o -5 7 1 122.11 119.57 7.64 o -4 7 1 1174.33 1020.55 17.15 o -3 7 1 577.14 578.29 9.34 o -2 7 1 18.10 22.82 4.90 o -1 7 1 1386.59 1418.94 20.54 o 0 7 1 3.25 14.53 5.37 o 1 7 1 2200.18 2238.17 30.05 o 2 7 1 4.47 15.24 4.84 o 3 7 1 502.95 513.07 7.81 o 4 7 1 976.43 1089.92 33.18 o 5 7 1 38.56 36.64 7.65 o 6 7 1 501.21 536.25 15.64 o -5 8 1 81.57 87.35 5.88 o -4 8 1 343.55 323.84 26.74 o -3 8 1 114.93 120.66 6.69 o -2 8 1 457.49 469.05 18.15 o -1 8 1 336.64 353.70 13.08 o 0 8 1 820.79 841.42 34.30 o 1 8 1 363.67 358.28 6.88 o 2 8 1 810.44 874.49 45.18 o 3 8 1 40.38 41.18 5.43 o 4 8 1 176.42 167.62 8.54 o 5 8 1 38.93 47.40 7.78 o -4 9 1 175.94 144.26 17.15 o -3 9 1 59.64 52.37 4.96 o -2 9 1 429.21 562.63 8.95 o -1 9 1 32.35 32.35 4.71 o 0 9 1 2224.25 2615.60 27.33 o 1 9 1 65.11 75.45 5.07 o 2 9 1 346.25 293.33 11.83 o 3 9 1 106.53 115.03 8.69 o 4 9 1 175.64 106.20 5.36 o 0 0 2 2999.64 2913.78 54.10 o 1 0 2 3797.19 4210.47 168.71 o 2 0 2 9.43 32.29 7.12 o 3 0 2 8571.74 8922.99 80.15 o 4 0 2 722.17 719.27 21.88 o 5 0 2 863.59 880.19 26.93 o 6 0 2 142.72 146.42 9.54 o 7 0 2 2160.96 2241.14 35.31 o 8 0 2 5.68 31.66 9.94 o 9 0 2 1803.10 2268.14 45.02 o -9 1 2 0.40 20.59 9.12 o -8 1 2 34.55 33.76 9.06 o -7 1 2 282.61 274.10 14.81 o -6 1 2 2009.53 2110.76 28.68 o -5 1 2 1249.05 1221.76 32.39 o -4 1 2 3345.95 3536.09 54.80 o -3 1 2 1193.40 1405.24 26.51 o -2 1 2 17978.62 19675.67 297.11 o -1 1 2 7579.69 7433.80 103.91 o 0 1 2 17997.35 16110.89 240.44 o 1 1 2 9908.55 10216.89 110.87 o 2 1 2 16822.05 18744.11 236.57 o 3 1 2 1443.89 1477.62 27.50 o 4 1 2 3896.32 4135.73 65.28 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115.32 o 1 3 2 1111.65 1077.34 18.49 o 2 3 2 2852.51 2874.26 113.84 o 3 3 2 2430.30 2408.49 53.12 o 4 3 2 1982.62 1962.40 28.66 o 5 3 2 2300.81 2257.70 52.58 o 6 3 2 2002.13 1980.53 35.88 o 7 3 2 94.44 143.82 46.30 o 8 3 2 6.78 16.46 12.90 o 9 3 2 28.15 42.26 13.88 o -8 4 2 156.92 170.53 18.06 o -7 4 2 1083.17 1096.32 20.57 o -6 4 2 826.17 781.33 68.21 o -5 4 2 784.51 712.88 28.08 o -4 4 2 127.58 152.20 13.63 o -3 4 2 5394.92 5172.27 71.51 o -2 4 2 2581.94 2438.44 177.08 o -1 4 2 1492.69 1370.84 54.83 o 0 4 2 294.87 406.43 15.99 o 1 4 2 1032.20 827.23 53.85 o 2 4 2 3042.25 2664.88 114.34 o 3 4 2 5710.95 5763.28 163.54 o 4 4 2 150.80 167.42 28.84 o 5 4 2 549.77 692.51 37.24 o 6 4 2 730.18 712.14 26.43 o 7 4 2 1125.78 1187.42 22.26 o 8 4 2 198.52 186.30 8.59 o -8 5 2 23.41 30.32 4.43 o -7 5 2 934.57 1085.40 54.55 o -6 5 2 642.76 631.03 16.71 o -5 5 2 141.53 165.53 15.10 o -4 5 2 1029.38 940.79 20.52 o -3 5 2 986.08 865.19 47.11 o -2 5 2 3862.15 4156.73 105.29 o -1 5 2 3070.35 2999.43 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10.64 o 5 7 2 225.13 218.77 12.01 o 6 7 2 740.68 797.78 24.77 o -5 8 2 231.64 255.64 7.71 o -4 8 2 27.76 41.35 5.54 o -3 8 2 1172.49 1210.07 15.53 o -2 8 2 382.58 401.68 9.22 o -1 8 2 245.11 242.87 13.83 o 0 8 2 74.04 82.04 5.82 o 1 8 2 330.74 348.69 17.33 o 2 8 2 464.99 503.54 8.71 o 3 8 2 1034.16 1050.19 20.43 o 4 8 2 31.50 42.25 9.55 o -4 9 2 80.16 57.17 3.84 o -3 9 2 269.21 314.83 7.82 o -2 9 2 271.36 299.04 6.24 o -1 9 2 707.43 776.41 15.01 o 0 9 2 723.54 810.71 11.01 o 1 9 2 375.31 396.54 8.61 o 2 9 2 197.47 210.93 13.10 o 3 9 2 304.82 323.42 12.11 o 4 9 2 114.81 89.05 3.38 o 1 0 3 5419.32 6717.86 108.02 o 2 0 3 4130.16 4407.65 103.96 o 3 0 3 3939.70 4047.25 52.78 o 4 0 3 1809.33 1890.22 36.08 o 5 0 3 615.73 599.54 23.11 o 6 0 3 2080.77 2135.09 30.05 o 7 0 3 3017.45 3195.75 45.06 o 8 0 3 407.97 493.08 24.66 o 9 0 3 265.99 397.26 56.80 o -9 1 3 756.50 865.45 21.59 o -8 1 3 220.28 221.12 17.49 o -7 1 3 2076.77 2085.52 33.36 o -6 1 3 982.61 927.33 20.09 o -5 1 3 2566.87 2770.67 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