#------------------------------------------------------------------------------ #$Date: 2020-08-26 07:58:58 +0300 (Wed, 26 Aug 2020) $ #$Revision: 255656 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243553.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_2243553 _cell_angle_alpha 88.532 _cell_angle_beta 82.199 _cell_angle_gamma 87.457 _cell_length_a 5.9282 _cell_length_b 7.3614 _cell_length_c 14.6747 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8097 _cod_data_source_file tx2030IIsup3.hkl _cod_data_source_block II _shelx_title ' X:\Users\MEC\20mec15\work\cu_20mec15_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.47 _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 10.00 18.05 0.48 o 3 0 0 1042.53 1066.40 24.13 o 4 0 0 232.60 257.72 6.04 o 5 0 0 926.58 916.97 15.46 o 6 0 0 8.15 9.60 1.40 o 7 0 0 251.76 259.49 6.22 o -7 1 0 72.34 76.17 2.15 o -6 1 0 150.55 167.66 6.31 o -5 1 0 940.37 958.60 19.11 o -4 1 0 148.23 137.73 3.02 o -3 1 0 1808.00 1793.39 39.97 o -2 1 0 283.02 319.59 7.63 o -1 1 0 130.32 133.38 5.12 o 0 1 0 1309.45 1351.88 29.59 o 1 1 0 2851.87 2984.51 91.82 o 2 1 0 2517.23 2678.77 78.36 o 3 1 0 125.67 112.63 5.19 o 4 1 0 1106.09 1069.31 24.98 o 6 1 0 18.27 21.14 1.30 o 7 1 0 578.00 572.51 33.82 o -6 2 0 663.48 666.08 21.45 o -5 2 0 69.19 77.68 2.25 o -4 2 0 1051.16 1010.97 14.54 o -3 2 0 970.38 991.44 22.80 o -2 2 0 80.83 56.20 1.60 o 0 2 0 1015.67 1296.02 41.18 o 1 2 0 2697.25 2810.43 102.65 o 2 2 0 823.23 850.85 15.85 o 3 2 0 129.18 139.29 5.05 o 4 2 0 934.72 893.62 22.95 o 5 2 0 30.69 24.21 1.46 o 6 2 0 608.57 617.62 12.13 o 7 2 0 18.97 15.77 1.26 o -6 3 0 181.65 183.32 4.52 o -5 3 0 159.39 164.06 2.88 o -4 3 0 1015.06 1021.66 18.91 o -3 3 0 151.54 170.71 4.50 o -2 3 0 187.92 161.60 3.73 o -1 3 0 439.65 423.45 10.26 o 0 3 0 859.29 989.77 22.72 o 1 3 0 1041.93 1093.37 48.05 o 2 3 0 131.05 171.08 4.65 o 3 3 0 528.94 537.39 12.46 o 4 3 0 467.53 463.82 10.79 o 5 3 0 137.04 148.33 3.72 o 6 3 0 908.48 916.54 21.57 o -6 4 0 16.52 13.41 0.71 o -5 4 0 409.99 423.21 6.83 o -4 4 0 463.55 440.23 7.37 o -3 4 0 646.43 624.69 9.18 o -2 4 0 1064.35 1073.44 20.67 o -1 4 0 305.60 283.55 7.58 o 0 4 0 693.86 730.37 17.18 o 1 4 0 6.22 5.22 1.26 o 2 4 0 12.99 15.06 1.89 o 3 4 0 955.89 968.94 15.33 o 4 4 0 2.23 2.85 0.82 o 5 4 0 558.00 582.66 11.62 o 6 4 0 32.73 25.78 1.81 o -5 5 0 111.74 125.81 6.08 o -4 5 0 0.35 1.80 0.33 o -3 5 0 552.47 532.61 7.14 o -2 5 0 639.23 662.97 7.63 o -1 5 0 178.98 194.80 3.02 o 0 5 0 927.00 930.79 14.17 o 1 5 0 6.52 5.21 0.64 o 2 5 0 270.24 267.29 4.43 o 3 5 0 260.53 254.90 5.11 o 4 5 0 3.35 5.15 0.88 o 5 5 0 734.26 726.93 23.13 o 6 5 0 22.57 24.53 3.43 o -5 6 0 15.09 13.57 0.48 o -4 6 0 89.11 101.43 2.09 o -3 6 0 241.54 238.87 3.41 o -2 6 0 382.74 371.58 4.83 o -1 6 0 924.95 928.20 11.30 o 0 6 0 31.29 31.35 0.93 o 1 6 0 249.35 275.12 4.40 o 2 6 0 774.54 776.65 9.68 o 3 6 0 26.78 25.69 2.12 o 4 6 0 519.55 523.79 10.01 o 5 6 0 127.42 137.52 7.22 o -4 7 0 79.63 84.92 2.11 o -3 7 0 386.34 368.89 5.91 o -2 7 0 14.61 12.46 0.59 o -1 7 0 484.16 489.62 6.53 o 0 7 0 0.03 0.00 1.44 o 1 7 0 321.12 318.67 10.81 o 2 7 0 142.60 148.37 2.60 o 3 7 0 73.88 79.89 1.84 o 4 7 0 655.90 669.44 20.89 o -3 8 0 327.48 300.87 5.50 o -2 8 0 372.05 361.93 6.66 o -1 8 0 94.71 101.45 2.38 o 0 8 0 286.80 306.51 5.71 o 1 8 0 358.06 392.71 7.30 o 2 8 0 54.75 60.14 1.68 o 3 8 0 121.78 129.11 4.28 o 0 9 0 191.11 195.71 4.46 o 1 9 0 56.39 52.85 1.36 o -1 -9 1 0.02 0.01 0.95 o 0 -9 1 197.67 182.34 4.14 o -3 -8 1 25.80 27.48 1.26 o -2 -8 1 25.73 28.02 1.01 o -1 -8 1 55.44 58.96 1.73 o 0 -8 1 298.02 306.55 5.69 o 1 -8 1 2.24 4.12 0.50 o 2 -8 1 211.36 214.23 3.51 o 3 -8 1 154.30 160.05 3.02 o -4 -7 1 160.26 168.36 5.61 o -3 -7 1 862.54 877.40 19.36 o -2 -7 1 48.08 47.34 1.22 o -1 -7 1 745.55 750.46 11.55 o 0 -7 1 195.71 207.63 3.40 o 1 -7 1 233.37 226.47 3.21 o 2 -7 1 185.34 193.92 3.31 o 3 -7 1 0.79 0.85 0.35 o 4 -7 1 527.55 525.16 11.62 o -5 -6 1 11.48 17.59 2.80 o -4 -6 1 438.95 425.18 9.74 o -3 -6 1 6.49 7.73 0.71 o -2 -6 1 114.80 113.31 1.85 o -1 -6 1 1091.98 1098.24 15.55 o 0 -6 1 0.10 0.85 0.32 o 1 -6 1 1347.09 1382.55 16.56 o 2 -6 1 410.98 420.07 5.39 o 3 -6 1 3.67 5.69 0.38 o 4 -6 1 599.75 625.76 11.36 o 5 -6 1 0.87 0.93 0.27 o -6 -5 1 524.04 546.86 19.35 o -5 -5 1 107.35 107.17 6.94 o -4 -5 1 1987.12 1885.14 45.72 o -3 -5 1 63.95 71.41 3.13 o -2 -5 1 1206.33 1211.12 16.29 o -1 -5 1 224.06 218.43 3.54 o 0 -5 1 725.55 779.28 15.35 o 1 -5 1 497.65 477.46 5.57 o 2 -5 1 1038.29 1096.67 13.24 o 3 -5 1 956.01 955.06 12.42 o 4 -5 1 9.32 11.21 0.65 o 5 -5 1 157.77 159.65 3.09 o -6 -4 1 22.46 19.01 2.49 o -5 -4 1 960.95 1003.76 23.82 o -3 -4 1 668.33 698.44 11.65 o -2 -4 1 1681.99 1754.35 65.61 o -1 -4 1 88.76 93.45 4.17 o 0 -4 1 2108.97 2252.56 50.31 o 1 -4 1 1619.52 1819.39 48.43 o 2 -4 1 38.02 36.08 1.33 o 3 -4 1 502.09 484.85 7.28 o 4 -4 1 0.12 1.07 0.44 o 5 -4 1 199.13 197.65 3.36 o 6 -4 1 106.85 116.78 3.85 o -6 -3 1 1.36 2.07 0.75 o -5 -3 1 1482.50 1592.46 38.20 o -4 -3 1 465.15 514.55 17.10 o -3 -3 1 1446.22 1453.60 33.29 o -2 -3 1 86.26 96.12 3.88 o -1 -3 1 629.41 688.13 14.50 o 0 -3 1 1195.32 1283.80 39.60 o 1 -3 1 1704.63 1930.45 42.99 o 2 -3 1 4308.46 4607.32 101.31 o 3 -3 1 14.71 10.72 0.72 o 4 -3 1 427.64 419.22 8.52 o 5 -3 1 176.94 190.52 3.15 o 6 -3 1 27.13 23.39 0.98 o -7 -2 1 63.84 61.05 2.52 o -6 -2 1 198.71 213.95 4.89 o -5 -2 1 481.16 464.03 23.02 o -4 -2 1 513.77 501.38 12.38 o -3 -2 1 1097.86 1152.33 26.55 o -2 -2 1 757.56 817.96 19.64 o -1 -2 1 435.35 391.63 9.00 o 0 -2 1 1594.93 1839.62 35.28 o 1 -2 1 564.35 568.58 13.30 o 2 -2 1 1312.87 1326.91 29.68 o 3 -2 1 2.35 1.96 0.98 o 4 -2 1 1288.06 1251.82 17.85 o 5 -2 1 117.04 115.19 2.46 o 6 -2 1 227.96 225.26 5.84 o 7 -2 1 286.74 268.14 6.22 o -7 -1 1 316.85 307.19 15.10 o -6 -1 1 198.50 217.37 5.55 o -5 -1 1 1360.41 1347.79 36.83 o -4 -1 1 939.36 959.38 22.16 o -3 -1 1 1.38 6.51 0.97 o -2 -1 1 960.01 961.45 33.32 o -1 -1 1 120.58 118.35 2.93 o 0 -1 1 62.68 80.46 2.08 o 2 -1 1 95.92 91.71 2.11 o 3 -1 1 123.39 84.59 2.39 o 4 -1 1 1122.60 1138.22 16.61 o 5 -1 1 50.55 48.99 2.47 o 7 -1 1 9.75 13.88 0.89 o -7 0 1 138.08 126.01 3.30 o -6 0 1 176.20 194.99 7.36 o -5 0 1 332.09 315.83 14.09 o -4 0 1 237.93 242.77 7.34 o -3 0 1 600.26 572.98 13.57 o -2 0 1 1215.90 1296.70 40.44 o -1 0 1 109.96 116.56 4.00 o 0 0 1 239.67 219.37 4.02 o 2 0 1 1452.93 1563.05 28.14 o 3 0 1 1651.21 1687.14 30.68 o 4 0 1 357.81 374.95 10.79 o 5 0 1 682.03 716.22 14.09 o 7 0 1 69.54 72.65 1.89 o -7 1 1 131.70 126.70 6.38 o -6 1 1 905.97 985.69 32.49 o -5 1 1 1155.16 1152.13 18.88 o -4 1 1 3.51 2.87 1.75 o -3 1 1 1348.12 1364.06 43.31 o -2 1 1 804.43 818.17 18.46 o -1 1 1 354.40 318.59 6.20 o 0 1 1 2046.49 2241.61 69.11 o 1 1 1 866.90 944.04 14.87 o 2 1 1 569.61 517.41 9.92 o 3 1 1 444.96 418.80 14.79 o 4 1 1 212.10 226.50 4.61 o 5 1 1 1446.08 1453.39 27.33 o 6 1 1 28.79 31.44 1.23 o 7 1 1 270.64 270.63 6.42 o -6 2 1 137.80 154.87 6.55 o -5 2 1 196.43 192.50 4.38 o -4 2 1 348.94 320.04 5.48 o -3 2 1 1223.20 1275.68 28.97 o -2 2 1 48.85 58.55 2.19 o -1 2 1 3524.38 3395.11 60.61 o 2 2 1 3972.48 4393.07 135.35 o 3 2 1 4.39 10.66 2.24 o 4 2 1 1045.18 1029.98 23.34 o 5 2 1 308.94 315.23 5.14 o 6 2 1 221.11 237.91 4.48 o 7 2 1 267.45 257.94 20.50 o -6 3 1 421.70 418.47 7.81 o -5 3 1 39.84 38.85 1.12 o -4 3 1 818.39 825.52 13.33 o -3 3 1 763.12 744.98 14.02 o -2 3 1 267.34 249.75 5.35 o -1 3 1 268.39 274.96 5.53 o 0 3 1 4.12 9.67 1.19 o 1 3 1 5025.12 5370.43 165.70 o 2 3 1 87.46 53.42 2.04 o 3 3 1 770.72 832.90 24.55 o 4 3 1 1463.60 1470.06 22.68 o 5 3 1 39.52 45.65 1.28 o 6 3 1 577.85 566.48 14.48 o -6 4 1 123.10 132.05 6.06 o -5 4 1 167.90 172.00 3.38 o -4 4 1 640.96 651.36 12.36 o -3 4 1 4.29 8.65 0.61 o -2 4 1 1457.25 1464.02 24.22 o -1 4 1 5837.38 6420.08 140.83 o 0 4 1 1023.82 998.88 22.97 o 1 4 1 4606.66 5025.18 110.15 o 2 4 1 124.26 114.24 3.19 o 3 4 1 932.57 988.95 17.99 o 4 4 1 329.06 350.59 8.80 o 5 4 1 184.92 188.25 4.11 o 6 4 1 471.53 445.51 14.47 o -5 5 1 345.56 352.44 6.54 o -4 5 1 191.28 203.64 3.70 o -3 5 1 479.14 496.05 6.68 o -2 5 1 19.72 18.28 0.82 o -1 5 1 39.79 35.04 0.76 o 0 5 1 1269.73 1370.56 20.33 o 1 5 1 269.17 257.42 5.65 o 2 5 1 416.68 416.73 5.44 o 3 5 1 658.05 688.25 13.18 o 4 5 1 21.85 22.56 2.67 o 5 5 1 149.17 143.12 15.91 o 6 5 1 547.41 478.80 18.16 o -5 6 1 256.47 251.63 7.92 o -4 6 1 1.35 0.72 0.28 o -3 6 1 855.65 860.34 11.22 o -2 6 1 325.80 321.91 4.24 o -1 6 1 321.94 306.56 4.06 o 0 6 1 447.47 442.36 6.58 o 1 6 1 109.89 100.65 1.88 o 2 6 1 230.07 230.16 3.28 o 3 6 1 325.03 335.23 12.60 o 4 6 1 138.76 137.23 3.18 o 5 6 1 180.42 186.05 5.33 o -4 7 1 104.22 106.33 2.58 o -3 7 1 150.18 157.25 5.08 o -2 7 1 68.31 72.81 1.48 o -1 7 1 431.97 431.42 5.80 o 0 7 1 84.98 84.87 3.05 o 1 7 1 229.71 235.68 4.27 o 2 7 1 63.77 72.87 1.55 o 3 7 1 18.79 18.93 0.93 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456.50 519.02 7.87 o 5 -3 2 904.34 886.09 12.57 o 6 -3 2 14.88 19.39 0.91 o -6 -2 2 163.72 170.70 4.21 o -5 -2 2 495.81 535.15 21.10 o -4 -2 2 986.10 1003.60 27.41 o -3 -2 2 2315.17 2341.72 42.91 o -2 -2 2 167.07 180.97 7.71 o -1 -2 2 2936.39 3131.75 56.04 o 1 -2 2 26.57 22.02 1.09 o 2 -2 2 2385.91 2448.89 54.10 o 3 -2 2 64.34 52.75 1.78 o 4 -2 2 292.92 276.55 4.99 o 5 -2 2 199.88 195.62 4.28 o 6 -2 2 45.49 47.26 1.66 o 7 -2 2 244.56 232.48 5.45 o -7 -1 2 1.57 2.33 0.49 o -5 -1 2 1620.55 1701.82 40.44 o -4 -1 2 2012.14 1810.02 67.94 o -3 -1 2 1188.02 1299.68 44.68 o -2 -1 2 864.77 946.48 35.67 o -1 -1 2 3524.71 3399.59 105.20 o 0 -1 2 15.26 10.88 0.53 o 2 -1 2 2447.43 2504.31 44.81 o 3 -1 2 3084.81 3461.77 62.24 o 4 -1 2 1066.54 1042.49 16.94 o 5 -1 2 0.24 1.68 0.91 o 6 -1 2 71.68 79.52 2.21 o 7 -1 2 232.06 230.59 5.61 o -7 0 2 201.76 181.23 4.51 o -6 0 2 65.99 78.16 2.68 o -5 0 2 1.76 3.27 1.45 o -4 0 2 2044.56 2169.39 40.53 o -3 0 2 82.22 91.26 4.21 o -1 0 2 1226.94 1295.09 40.37 o 0 0 2 244.34 227.24 4.26 o 1 0 2 320.50 323.86 7.19 o 2 0 2 694.14 716.30 13.18 o 3 0 2 694.39 737.07 13.82 o 4 0 2 494.27 484.50 8.58 o 5 0 2 118.09 128.28 3.56 o 6 0 2 360.30 378.59 7.58 o 7 0 2 27.46 26.63 1.37 o -7 1 2 144.17 126.39 3.19 o -6 1 2 3.66 3.87 0.77 o -5 1 2 1303.73 1244.44 20.36 o -4 1 2 299.77 309.72 5.94 o -3 1 2 1029.16 1005.54 32.53 o -2 1 2 1272.30 1365.46 43.03 o -1 1 2 188.83 225.25 5.30 o 0 1 2 2029.37 2016.69 35.99 o 2 1 2 1473.99 1665.85 37.17 o 3 1 2 1166.20 1074.37 34.56 o 4 1 2 77.47 84.45 4.87 o 5 1 2 624.82 634.08 12.70 o 6 1 2 381.13 385.98 6.62 o 7 1 2 19.21 18.67 0.83 o -6 2 2 4.27 2.80 0.70 o -5 2 2 290.12 297.73 4.95 o -4 2 2 19.61 18.27 0.87 o -3 2 2 1215.93 1183.72 39.08 o -2 2 2 148.92 155.40 6.17 o -1 2 2 864.26 913.42 16.62 o 0 2 2 493.47 569.62 11.81 o 1 2 2 675.02 707.37 13.05 o 2 2 2 1482.94 1586.66 30.41 o 3 2 2 477.64 528.70 19.56 o 4 2 2 17.31 20.54 2.73 o 5 2 2 654.26 667.22 9.10 o 6 2 2 0.00 0.73 0.46 o 7 2 2 327.22 316.04 10.37 o -6 3 2 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