#------------------------------------------------------------------------------ #$Date: 2020-07-24 07:45:36 +0300 (Fri, 24 Jul 2020) $ #$Revision: 254539 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022207.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_2022207 _cell_angle_alpha 90.000 _cell_angle_beta 108.838 _cell_angle_gamma 90.000 _cell_length_a 16.0881 _cell_length_b 7.1958 _cell_length_c 23.1771 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7078 _cod_data_source_file cu3165F1sup2.hkl _cod_data_source_block F1 _shelx_title ' DR302 in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.67 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 1386.94 1246.32 34.33 o 4 0 0 375.03 446.59 13.85 o 6 0 0 15.32 32.10 3.83 o 8 0 0 12162.11 12481.18 262.52 o 10 0 0 2523.39 2757.76 58.84 o 12 0 0 7.67 3.78 13.66 o 14 0 0 478.05 548.27 35.07 o 16 0 0 2471.62 2335.50 77.91 o 18 0 0 9.78 22.95 32.43 o 20 0 0 339.50 476.39 73.80 o 1 1 0 968.82 854.13 17.02 o 3 1 0 3934.72 3904.21 69.72 o 5 1 0 1078.66 933.86 19.79 o 7 1 0 1013.94 975.18 20.53 o 9 1 0 55.52 66.90 4.56 o 11 1 0 3997.22 4014.72 68.40 o 13 1 0 411.81 422.31 22.98 o 15 1 0 643.89 694.22 27.23 o 17 1 0 1572.02 1470.93 53.36 o 19 1 0 209.72 265.35 30.14 o 21 1 0 37.50 49.08 43.38 o 0 2 0 5646.14 4978.89 115.57 o 2 2 0 16519.82 16125.01 258.03 o 4 2 0 684.88 681.24 16.14 o 6 2 0 0.28 -4.77 4.77 o 8 2 0 1212.84 1183.84 26.90 o 10 2 0 465.56 427.89 16.15 o 12 2 0 896.20 863.28 25.03 o 14 2 0 1468.44 1326.81 34.17 o 16 2 0 2586.44 2363.76 87.57 o 18 2 0 0.70 7.00 29.74 o 20 2 0 122.34 134.44 36.90 o 1 3 0 10886.70 11597.22 187.68 o 3 3 0 0.96 6.18 4.31 o 5 3 0 5689.36 5861.21 107.99 o 7 3 0 1162.80 1168.62 27.03 o 9 3 0 644.19 662.79 30.10 o 11 3 0 2291.86 2213.03 50.87 o 13 3 0 3849.72 3790.93 80.67 o 15 3 0 62.33 88.15 20.39 o 17 3 0 281.96 284.60 34.02 o 19 3 0 79.02 21.00 37.97 o 0 4 0 0.54 11.48 7.25 o 2 4 0 242.41 198.75 9.43 o 4 4 0 291.27 306.88 13.14 o 6 4 0 0.19 -6.01 6.80 o 8 4 0 63.90 40.81 7.52 o 10 4 0 680.86 660.71 25.19 o 12 4 0 1078.54 1051.93 56.77 o 14 4 0 23.91 35.12 23.05 o 16 4 0 421.83 445.22 34.96 o 18 4 0 6.88 17.34 36.72 o 1 5 0 2086.70 2077.17 39.72 o 3 5 0 478.50 471.78 16.79 o 5 5 0 2020.62 2149.65 41.59 o 7 5 0 156.26 132.53 11.15 o 9 5 0 23.27 20.55 8.66 o 11 5 0 161.61 136.86 20.32 o 13 5 0 19.74 28.83 32.66 o 15 5 0 686.02 616.92 40.47 o 17 5 0 280.87 393.53 97.30 o 0 6 0 628.93 695.34 31.09 o 2 6 0 201.85 200.51 15.07 o 4 6 0 1180.05 1268.74 32.99 o 6 6 0 2.95 41.33 13.41 o 8 6 0 31.78 26.90 16.13 o 10 6 0 26.91 -9.16 12.15 o 12 6 0 601.93 603.07 43.22 o 14 6 0 154.32 199.47 59.03 o 16 6 0 10.69 63.41 44.59 o 1 7 0 44.68 46.93 17.29 o 3 7 0 217.57 211.86 20.68 o 5 7 0 1845.60 1869.48 55.42 o 7 7 0 1107.70 1093.51 47.10 o 9 7 0 230.66 201.78 33.46 o 11 7 0 10.02 31.97 33.01 o 13 7 0 13.41 -48.86 64.43 o 15 7 0 111.72 191.06 50.73 o 0 8 0 118.22 65.98 44.13 o 2 8 0 333.90 411.65 31.97 o 4 8 0 1006.87 1001.12 69.62 o 6 8 0 343.52 236.23 44.97 o 8 8 0 194.25 194.41 61.21 o 10 8 0 25.75 33.04 120.31 o 12 8 0 1077.94 1222.01 117.43 o 1 9 0 49.33 20.18 66.98 o 3 9 0 69.71 110.41 67.50 o 5 9 0 61.84 10.84 57.67 o 7 9 0 81.71 47.03 69.51 o 9 9 0 36.44 217.36 114.74 o 2 10 0 322.96 277.28 140.23 o -21 1 1 62.51 125.56 47.61 o -19 1 1 234.72 276.70 43.29 o -17 1 1 45.48 51.91 19.15 o -15 1 1 14.52 -1.32 12.97 o -13 1 1 562.51 647.93 21.47 o -11 1 1 90.71 105.98 7.92 o -9 1 1 1155.56 1109.69 22.33 o -7 1 1 511.18 472.29 11.81 o -5 1 1 1058.30 1005.56 20.93 o -3 1 1 22751.38 21639.21 377.29 o -1 1 1 117.96 105.65 3.77 o 1 1 1 17658.62 15490.39 258.10 o 3 1 1 646.60 695.14 13.73 o 5 1 1 5275.13 5340.59 87.00 o 7 1 1 744.05 739.07 13.19 o 9 1 1 9225.84 9374.43 146.16 o 11 1 1 1379.86 1462.19 27.14 o 13 1 1 3941.58 3843.31 74.14 o 15 1 1 172.54 181.60 16.67 o 17 1 1 79.57 45.58 19.85 o 19 1 1 453.16 490.18 38.49 o 21 1 1 11.88 -2.99 30.46 o -20 2 1 0.88 10.17 37.55 o -18 2 1 9.76 -5.61 27.51 o -16 2 1 3403.19 3329.94 84.59 o -14 2 1 274.82 230.03 13.78 o -12 2 1 13.98 22.99 8.94 o -10 2 1 43.94 59.11 7.79 o -8 2 1 2195.30 2548.28 50.64 o -6 2 1 680.14 801.83 21.21 o -4 2 1 2.51 -3.50 3.50 o -2 2 1 2431.92 2265.87 40.80 o 0 2 1 15945.46 15082.85 241.35 o 2 2 1 6606.22 5963.23 97.28 o 4 2 1 5957.22 6439.54 121.91 o 6 2 1 6841.05 6499.46 106.68 o 8 2 1 5319.72 5111.16 99.70 o 10 2 1 540.49 557.86 16.34 o 12 2 1 738.28 748.89 24.96 o 14 2 1 3093.13 3043.98 63.03 o 16 2 1 1183.92 1236.52 49.39 o 18 2 1 68.16 99.27 29.09 o 20 2 1 195.44 202.90 37.48 o -19 3 1 485.41 505.23 52.79 o -17 3 1 1.10 -9.07 27.01 o -15 3 1 1442.48 1350.93 60.58 o -13 3 1 366.46 349.05 20.41 o -11 3 1 978.40 917.94 28.44 o -9 3 1 993.69 1001.78 28.43 o -7 3 1 3835.47 3737.03 74.87 o -5 3 1 12533.57 13270.71 236.12 o -3 3 1 1.66 11.00 4.43 o -1 3 1 5956.69 6454.45 111.05 o 1 3 1 4156.71 4220.04 68.34 o 3 3 1 2.90 9.74 4.13 o 5 3 1 3.17 -2.18 6.09 o 7 3 1 3564.99 3590.09 61.47 o 9 3 1 45.10 62.10 10.01 o 11 3 1 276.58 315.17 14.33 o 13 3 1 9.85 1.10 10.48 o 15 3 1 991.93 1009.18 43.86 o 17 3 1 0.05 -27.70 27.70 o 19 3 1 428.58 456.10 58.19 o -18 4 1 9.45 -33.89 33.89 o -16 4 1 239.17 257.89 31.78 o -14 4 1 10.64 17.57 23.99 o -12 4 1 2549.96 2604.41 56.60 o -10 4 1 2250.17 2096.81 53.93 o -8 4 1 32.81 27.24 7.64 o -6 4 1 450.69 448.38 17.01 o -4 4 1 2511.69 2737.20 65.59 o -2 4 1 632.54 694.95 18.70 o 0 4 1 332.32 309.80 10.81 o 2 4 1 1212.60 1259.63 25.80 o 4 4 1 725.43 729.00 18.45 o 6 4 1 6765.77 7173.27 131.77 o 8 4 1 57.60 39.14 7.02 o 10 4 1 988.03 970.57 30.34 o 12 4 1 0.16 10.20 17.39 o 14 4 1 570.25 575.88 38.07 o 16 4 1 11.47 -26.04 26.04 o 18 4 1 94.65 112.00 39.43 o -17 5 1 16.91 130.58 35.94 o -15 5 1 141.82 133.80 26.32 o -13 5 1 356.49 355.33 36.23 o -11 5 1 1204.77 992.97 54.55 o -9 5 1 20.48 -6.33 10.27 o -7 5 1 206.48 256.48 13.45 o -5 5 1 9.83 2.24 11.56 o -3 5 1 229.76 289.23 13.72 o -1 5 1 469.05 357.68 16.34 o 1 5 1 1913.63 2060.62 41.01 o 3 5 1 76.71 61.38 9.03 o 5 5 1 2545.82 2472.73 47.92 o 7 5 1 1149.22 1030.06 26.80 o 9 5 1 52.88 43.26 8.59 o 11 5 1 13.13 23.85 17.56 o 13 5 1 51.35 62.01 19.04 o 15 5 1 790.18 910.17 47.14 o 17 5 1 1702.78 1925.58 151.99 o -16 6 1 202.62 260.66 47.76 o -14 6 1 20.70 35.48 43.47 o -12 6 1 11.38 19.92 32.31 o -10 6 1 1091.98 1038.94 35.46 o -8 6 1 40.66 5.58 19.19 o -6 6 1 1145.42 1088.18 32.89 o -4 6 1 5003.86 4879.45 88.09 o -2 6 1 988.20 1053.35 30.91 o 0 6 1 622.43 647.08 21.82 o 2 6 1 674.94 631.72 25.39 o 4 6 1 8930.35 8428.69 143.04 o 6 6 1 1277.27 1121.24 35.76 o 8 6 1 11.96 11.70 17.38 o 10 6 1 1233.56 1110.33 33.67 o 12 6 1 28.38 16.84 21.48 o 14 6 1 7.57 34.62 31.01 o 16 6 1 0.00 -81.14 81.14 o -15 7 1 131.52 55.36 60.00 o -13 7 1 11.64 -27.80 78.88 o -11 7 1 107.98 106.48 47.05 o -9 7 1 93.81 136.24 27.48 o -7 7 1 440.69 337.43 28.65 o -5 7 1 419.98 430.89 26.60 o -3 7 1 528.60 536.10 28.14 o -1 7 1 88.36 58.37 16.52 o 1 7 1 171.23 159.79 18.36 o 3 7 1 1023.21 1080.75 38.48 o 5 7 1 32.30 92.25 20.28 o 7 7 1 189.70 227.89 24.19 o 9 7 1 2.17 -30.50 30.50 o 11 7 1 0.02 47.31 36.27 o 13 7 1 2.10 -46.21 64.63 o 15 7 1 4.91 6.37 51.44 o -12 8 1 35.37 10.79 70.68 o -10 8 1 179.31 294.09 98.80 o -8 8 1 5.44 40.30 51.57 o -6 8 1 128.81 178.44 34.48 o -4 8 1 871.05 903.33 64.52 o -2 8 1 377.80 434.52 32.34 o 0 8 1 162.34 142.92 32.19 o 2 8 1 1738.60 1811.25 68.69 o 4 8 1 375.88 325.54 48.72 o 6 8 1 492.10 583.74 44.88 o 8 8 1 448.31 490.73 68.15 o 10 8 1 690.06 579.15 80.55 o 12 8 1 222.21 314.34 86.05 o -9 9 1 66.61 101.70 101.19 o -7 9 1 83.89 102.22 113.14 o -5 9 1 649.12 635.82 78.33 o -3 9 1 1.38 -43.50 43.50 o -1 9 1 54.05 87.92 67.36 o 1 9 1 8.22 0.48 70.37 o 3 9 1 120.98 190.52 72.09 o 5 9 1 112.56 60.56 87.65 o 7 9 1 260.96 165.73 105.17 o 9 9 1 1360.76 1427.51 135.20 o -2 10 1 169.67 130.67 135.45 o 2 10 1 518.12 430.26 145.01 o -20 0 2 165.49 208.65 100.39 o -18 0 2 702.82 673.35 35.13 o -16 0 2 1143.18 1166.10 46.70 o -14 0 2 1.55 -0.73 11.34 o -12 0 2 74.40 87.00 9.90 o -10 0 2 88.66 83.04 7.68 o -8 0 2 705.00 759.53 21.91 o -6 0 2 17642.47 17235.68 336.70 o -4 0 2 3.21 -1.86 1.86 o -2 0 2 23396.21 21426.04 563.42 o 2 0 2 1040.49 822.93 22.09 o 4 0 2 2202.23 2023.09 47.27 o 6 0 2 414.73 382.98 10.37 o 8 0 2 1734.35 1793.27 42.03 o 10 0 2 123.59 151.87 10.17 o 12 0 2 844.52 809.36 35.61 o 14 0 2 5812.90 6079.18 145.62 o 16 0 2 1739.89 1727.89 58.81 o 18 0 2 126.70 111.44 21.68 o 20 0 2 9.18 -17.14 67.58 o -21 1 2 0.37 44.92 35.63 o -19 1 2 623.70 650.50 55.01 o -17 1 2 12.74 23.92 17.16 o -15 1 2 1583.53 1535.12 39.47 o -13 1 2 15.49 18.84 8.33 o -11 1 2 108.47 120.30 7.88 o -9 1 2 110.30 121.44 6.60 o -7 1 2 534.09 618.72 13.94 o -5 1 2 279.87 258.47 8.48 o -3 1 2 13326.63 11719.97 266.30 o -1 1 2 29029.69 25161.98 587.78 o 1 1 2 134.70 119.62 4.18 o 3 1 2 3021.47 3006.09 51.69 o 5 1 2 1.54 6.55 2.07 o 7 1 2 656.89 626.57 12.55 o 9 1 2 4616.63 5005.12 80.09 o 11 1 2 31.49 27.78 3.92 o 13 1 2 1098.57 1026.90 23.95 o 15 1 2 0.41 -14.07 15.83 o 17 1 2 0.00 -20.63 26.06 o 19 1 2 354.84 331.95 32.02 o -20 2 2 294.64 370.55 41.79 o -18 2 2 7.68 -20.26 27.54 o -16 2 2 20.86 15.22 17.49 o -14 2 2 1181.64 1114.64 28.02 o -12 2 2 1682.39 1616.18 35.19 o -10 2 2 1.58 11.11 6.48 o -8 2 2 6577.61 7036.36 128.03 o -6 2 2 156.00 113.25 8.20 o -4 2 2 12969.44 13305.18 234.87 o -2 2 2 3156.73 3099.79 54.84 o 0 2 2 368.67 304.83 7.84 o 2 2 2 10525.59 10356.93 183.02 o 4 2 2 41.49 50.74 4.34 o 6 2 2 80.97 73.29 4.67 o 8 2 2 1930.96 1912.87 37.09 o 10 2 2 0.22 3.39 4.88 o 12 2 2 4360.28 4156.45 80.47 o 14 2 2 214.69 173.45 14.30 o 16 2 2 623.92 654.11 39.69 o 18 2 2 2.55 5.06 27.87 o 20 2 2 42.67 52.34 35.31 o -19 3 2 109.39 115.13 37.60 o -17 3 2 160.35 169.98 27.69 o -15 3 2 346.63 344.89 23.26 o -13 3 2 78.49 73.21 13.57 o -11 3 2 917.16 942.08 28.52 o -9 3 2 368.06 360.47 17.78 o -7 3 2 303.83 406.32 13.52 o -5 3 2 125.07 149.74 9.19 o -3 3 2 2222.14 2370.15 44.06 o -1 3 2 1645.69 1923.84 35.08 o 1 3 2 1195.87 1162.71 22.88 o 3 3 2 1772.49 1815.48 33.46 o 5 3 2 91.43 142.29 8.32 o 7 3 2 1341.91 1322.24 26.18 o 9 3 2 198.60 228.65 17.46 o 11 3 2 74.67 62.20 9.21 o 13 3 2 40.01 55.49 15.95 o 15 3 2 466.82 503.62 36.72 o 17 3 2 99.92 103.14 30.58 o 19 3 2 745.84 871.29 58.48 o -20 4 2 1.32 -1.78 54.03 o -18 4 2 432.59 478.12 43.62 o -16 4 2 0.20 18.95 22.38 o -14 4 2 131.22 128.66 19.96 o -12 4 2 1423.79 1464.40 45.90 o -10 4 2 248.63 262.91 19.23 o -8 4 2 2714.91 2887.86 58.94 o -6 4 2 48.35 47.60 8.23 o -4 4 2 187.99 153.19 10.17 o -2 4 2 335.46 403.95 14.74 o 0 4 2 36.87 12.79 5.70 o 2 4 2 4895.26 5114.36 91.04 o 4 4 2 514.90 579.04 16.89 o 6 4 2 1387.09 1337.01 29.11 o 8 4 2 1351.65 1271.77 29.33 o 10 4 2 3154.40 3097.94 67.78 o 12 4 2 0.27 -13.12 13.12 o 14 4 2 2380.75 2373.84 64.32 o 16 4 2 0.07 16.80 36.80 o 18 4 2 12.29 21.48 75.68 o -19 5 2 389.60 414.58 81.27 o -17 5 2 374.07 492.90 44.31 o -15 5 2 86.54 95.57 25.90 o -13 5 2 2688.77 2640.30 79.28 o -11 5 2 275.75 214.08 29.42 o -9 5 2 540.29 468.13 24.62 o -7 5 2 63.80 65.13 9.74 o -5 5 2 1043.46 1078.93 28.45 o -3 5 2 279.96 247.56 13.35 o -1 5 2 120.54 125.16 10.08 o 1 5 2 1076.06 1134.70 26.50 o 3 5 2 326.42 315.54 14.58 o 5 5 2 964.59 875.40 24.15 o 7 5 2 1615.98 1585.52 34.94 o 9 5 2 147.48 156.70 10.21 o 11 5 2 146.07 150.86 20.30 o 13 5 2 675.42 719.31 41.14 o 15 5 2 1129.18 952.47 60.67 o 17 5 2 76.39 88.18 46.14 o -16 6 2 490.81 507.85 53.37 o -14 6 2 158.28 100.45 56.70 o -12 6 2 145.00 110.31 23.26 o -10 6 2 1983.60 1756.07 53.90 o -8 6 2 1093.41 1080.30 39.22 o -6 6 2 33.51 52.54 12.80 o -4 6 2 201.12 203.09 16.57 o -2 6 2 1759.89 1765.18 39.98 o 0 6 2 70.17 71.77 10.82 o 2 6 2 1877.31 1956.86 42.72 o 4 6 2 2901.28 2848.84 56.49 o 6 6 2 138.75 162.31 14.46 o 8 6 2 34.72 34.52 17.17 o 10 6 2 1.51 3.70 11.02 o 12 6 2 647.94 594.00 39.05 o 14 6 2 1.70 13.75 37.59 o 16 6 2 211.93 189.17 53.82 o -15 7 2 2.28 -74.10 74.10 o -13 7 2 187.93 160.98 81.89 o -11 7 2 21.49 23.03 39.23 o -9 7 2 8.72 17.43 26.99 o -7 7 2 1022.52 878.81 48.24 o -5 7 2 75.78 40.32 17.94 o -3 7 2 3.17 11.30 17.57 o -1 7 2 226.28 232.14 19.42 o 1 7 2 1259.37 1272.21 45.96 o 3 7 2 1870.36 1753.01 52.89 o 5 7 2 2455.76 2167.81 70.69 o 7 7 2 844.70 836.03 40.55 o 9 7 2 565.66 657.46 50.84 o 11 7 2 12.13 -50.48 55.80 o 13 7 2 97.41 7.83 78.08 o 15 7 2 176.44 100.39 73.30 o -12 8 2 192.37 81.05 79.15 o -10 8 2 0.14 -10.39 63.15 o -8 8 2 815.36 705.55 77.65 o -6 8 2 91.31 103.22 33.32 o -4 8 2 517.21 571.04 39.16 o -2 8 2 47.29 39.47 24.35 o 0 8 2 190.73 197.44 30.48 o 2 8 2 61.18 103.12 50.05 o 4 8 2 25.53 82.88 31.11 o 6 8 2 37.13 61.88 42.12 o 8 8 2 21.10 101.21 121.11 o 10 8 2 118.28 165.92 70.03 o 12 8 2 11.38 55.89 78.43 o -9 9 2 9.02 -41.49 125.09 o -7 9 2 89.45 101.86 64.17 o -5 9 2 34.78 68.47 94.02 o -3 9 2 153.24 208.98 48.90 o -1 9 2 200.97 151.19 71.88 o 1 9 2 36.06 -71.71 95.61 o 3 9 2 1107.99 996.31 134.66 o 5 9 2 200.65 124.98 116.33 o 7 9 2 48.21 -29.65 68.35 o 9 9 2 1.98 150.06 81.63 o 2 10 2 51.47 202.38 145.01 o -21 1 3 34.14 31.52 41.95 o -19 1 3 1.47 16.50 31.02 o -17 1 3 1000.97 1050.87 39.18 o -15 1 3 1048.40 1002.23 29.99 o -13 1 3 671.36 640.49 20.45 o -11 1 3 39.75 45.88 4.41 o -9 1 3 2059.61 1983.19 34.25 o -7 1 3 10233.70 10635.08 158.94 o -5 1 3 9703.40 9337.99 156.93 o -3 1 3 1790.72 1653.75 37.79 o -1 1 3 17969.25 16022.50 312.76 o 1 1 3 2729.08 2605.16 57.93 o 3 1 3 15246.43 15006.64 239.48 o 5 1 3 3213.28 3286.14 54.68 o 7 1 3 14.05 11.73 3.36 o 9 1 3 0.07 6.58 5.23 o 11 1 3 54.21 72.50 5.29 o 13 1 3 153.61 154.12 10.26 o 15 1 3 17.21 13.20 10.54 o 17 1 3 25.42 32.06 19.75 o 19 1 3 225.91 202.19 42.57 o -20 2 3 1386.41 1547.92 79.85 o -18 2 3 1015.30 1048.02 56.51 o -16 2 3 7.21 -4.47 15.02 o -14 2 3 65.40 68.34 8.24 o -12 2 3 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