#------------------------------------------------------------------------------ #$Date: 2021-06-21 07:21:40 +0300 (Mon, 21 Jun 2021) $ #$Revision: 266589 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022394.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_2022394 _cell_angle_alpha 90.000 _cell_angle_beta 102.092 _cell_angle_gamma 90.000 _cell_length_a 19.1347 _cell_length_b 9.1227 _cell_length_c 18.7937 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7193 _cod_data_source_file dg3018Isup2.hkl _cod_data_source_block I _shelx_title ' JSR041_0M OLEX2: imported from CIF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 570.93 _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 4 0 0 871.79 949.25 71.05 o 6 0 0 35656.95 38616.95 421.62 o 8 0 0 2677.29 3235.15 131.73 o 10 0 0 21863.97 22872.10 301.65 o 12 0 0 9174.57 9379.22 194.66 o 14 0 0 30130.23 28264.98 411.33 o 16 0 0 241.16 371.84 204.17 o 18 0 0 49.50 385.11 433.60 o 20 0 0 11.81 61.68 97.61 o 22 0 0 3115.71 4547.81 496.50 o 24 0 0 1679.72 1991.13 419.40 o 1 1 0 73588.00 72745.46 858.66 o 3 1 0 5818.80 5823.79 62.57 o 5 1 0 753.61 1023.09 44.98 o 7 1 0 965.12 1136.43 67.17 o 9 1 0 557.98 657.56 59.75 o 11 1 0 75.52 181.44 40.58 o 13 1 0 14574.04 14782.80 187.13 o 15 1 0 9716.99 9386.95 186.22 o 17 1 0 217.93 249.73 88.02 o 19 1 0 111.63 -14.57 70.57 o 21 1 0 893.90 1155.41 196.85 o 23 1 0 1469.13 2573.11 430.80 o 25 1 0 43.27 858.64 396.51 o 0 2 0 9259.40 8659.18 95.56 o 4 2 0 22216.44 22603.29 162.27 o 6 2 0 22664.32 22127.61 195.00 o 8 2 0 4008.32 3647.76 68.62 o 10 2 0 2261.88 3431.51 92.20 o 12 2 0 2896.89 3796.88 98.14 o 14 2 0 4235.29 3980.14 125.77 o 16 2 0 4872.49 4855.44 147.93 o 18 2 0 485.80 343.13 79.98 o 20 2 0 1308.10 1330.14 134.33 o 22 2 0 344.25 -2.26 125.88 o 24 2 0 59.38 -37.08 350.87 o 1 3 0 65.40 67.88 18.56 o 3 3 0 8132.67 7951.66 73.47 o 5 3 0 5870.19 6249.20 76.79 o 7 3 0 33669.78 33328.26 299.73 o 9 3 0 4856.84 4429.44 80.20 o 11 3 0 52.40 4.23 34.49 o 13 3 0 297.62 238.57 37.82 o 15 3 0 801.58 664.57 58.57 o 17 3 0 523.03 488.02 82.60 o 19 3 0 5.64 161.18 233.65 o 21 3 0 803.59 1060.98 147.26 o 23 3 0 31.26 -156.97 175.47 o 0 4 0 700.69 757.43 44.89 o 2 4 0 8139.79 9422.29 96.91 o 4 4 0 986.93 757.61 29.96 o 6 4 0 795.42 1124.91 43.65 o 8 4 0 833.66 1034.11 44.39 o 10 4 0 5344.12 5358.53 99.15 o 12 4 0 272.59 247.42 43.78 o 14 4 0 159.07 199.75 55.24 o 16 4 0 1733.14 1611.17 80.81 o 18 4 0 263.36 241.03 104.57 o 20 4 0 163.27 184.66 120.54 o 22 4 0 272.25 500.71 130.99 o 24 4 0 679.13 920.68 279.38 o 1 5 0 345.83 338.48 23.16 o 3 5 0 178.49 53.18 33.44 o 5 5 0 87.46 78.16 19.79 o 7 5 0 4934.62 4546.26 76.42 o 9 5 0 4222.67 4176.67 93.69 o 11 5 0 1729.37 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5867.15 6368.05 164.31 o 10 8 0 346.60 810.97 103.24 o 12 8 0 138.73 345.02 59.95 o 14 8 0 426.94 200.75 83.71 o 16 8 0 436.54 325.25 99.36 o 18 8 0 29.08 -72.14 109.17 o 20 8 0 107.29 374.94 183.90 o 1 9 0 45.86 64.32 89.49 o 3 9 0 32.47 52.26 64.24 o 5 9 0 5151.59 5048.34 160.40 o 7 9 0 11263.79 12023.16 281.33 o 9 9 0 1823.44 1535.19 125.44 o 11 9 0 13.31 33.19 123.06 o 13 9 0 70.35 -33.88 105.96 o 15 9 0 685.15 433.09 109.90 o 17 9 0 1076.09 1422.01 235.45 o 0 10 0 3051.58 3075.76 319.59 o 2 10 0 1016.57 926.77 205.36 o 4 10 0 132.28 -13.94 103.65 o 6 10 0 732.16 1023.37 140.75 o 8 10 0 1546.81 1321.83 144.29 o 10 10 0 275.12 42.68 152.29 o 12 10 0 570.47 707.21 238.21 o 14 10 0 1223.10 591.75 199.38 o 16 10 0 650.78 857.09 188.54 o 1 11 0 3996.00 3716.09 219.66 o 3 11 0 223.61 191.22 124.58 o 5 11 0 14.08 413.21 163.23 o 7 11 0 26.45 16.65 159.38 o 9 11 0 309.66 -28.43 184.93 o 11 11 0 85.41 -155.49 170.16 o 0 12 0 7941.11 8793.23 500.26 o 2 12 0 3120.61 3290.47 290.35 o 4 12 0 140.86 181.34 226.30 o 6 12 0 96.17 -174.85 174.85 o 8 12 0 0.73 -211.09 399.37 o -25 1 1 1536.92 987.44 255.19 o -23 1 1 2215.06 2861.46 430.83 o -21 1 1 229.82 1123.96 191.13 o -19 1 1 412.42 327.86 128.12 o -17 1 1 4729.18 4445.09 116.22 o -15 1 1 957.47 1230.16 111.33 o -13 1 1 934.13 1103.02 63.79 o -11 1 1 9846.34 9720.65 129.94 o -9 1 1 4195.18 3868.31 82.76 o -7 1 1 846.02 1000.90 44.07 o -5 1 1 7013.69 7114.08 87.31 o -3 1 1 6278.08 6143.18 64.37 o -1 1 1 11571.72 11727.63 405.43 o 1 1 1 511.77 701.28 32.13 o 3 1 1 9877.16 10065.93 89.52 o 5 1 1 553.46 1227.41 60.16 o 7 1 1 4722.20 4637.13 93.63 o 9 1 1 11188.41 11065.60 148.26 o 11 1 1 11.51 -9.26 36.79 o 13 1 1 3552.98 3637.00 120.94 o 15 1 1 9.14 -12.42 57.55 o 17 1 1 613.91 569.47 155.33 o 19 1 1 601.38 784.54 99.68 o 21 1 1 352.29 -121.73 121.73 o 23 1 1 325.69 1637.16 387.97 o -24 2 1 3022.93 3560.50 345.06 o -22 2 1 1368.78 1417.19 172.19 o -20 2 1 112.32 -95.27 121.92 o -18 2 1 66.44 111.65 159.50 o -16 2 1 25.99 87.75 59.33 o -14 2 1 517.98 454.07 64.21 o -12 2 1 2445.69 2155.13 68.99 o -10 2 1 15861.86 15581.41 150.54 o -8 2 1 17251.75 16610.80 149.80 o -6 2 1 11558.17 11539.99 110.83 o -4 2 1 4835.67 4647.64 55.20 o -2 2 1 1696.48 1681.63 47.03 o 0 2 1 168.03 189.68 18.31 o 2 2 1 18677.50 18603.77 140.60 o 4 2 1 321.40 452.11 29.21 o 6 2 1 4.57 70.72 18.30 o 8 2 1 6111.60 6245.18 92.28 o 10 2 1 414.74 487.42 36.66 o 12 2 1 13224.02 12444.81 140.71 o 14 2 1 754.31 486.73 77.71 o 16 2 1 6.42 0.20 95.54 o 18 2 1 330.46 547.64 98.75 o 20 2 1 33.68 235.20 187.22 o 22 2 1 89.08 243.12 141.14 o 24 2 1 251.24 -228.21 310.94 o -25 3 1 236.70 806.08 218.80 o -23 3 1 438.78 441.17 268.72 o -21 3 1 2485.66 2279.99 297.14 o -19 3 1 641.52 675.67 157.90 o -17 3 1 803.80 622.49 90.22 o -15 3 1 87.12 87.68 72.58 o -13 3 1 3297.92 3335.05 80.31 o -11 3 1 2030.25 2757.11 84.63 o -9 3 1 5994.16 5801.09 91.83 o -7 3 1 39755.66 41944.56 299.16 o -5 3 1 6129.18 6682.63 72.29 o -3 3 1 15017.77 15280.92 130.19 o -1 3 1 3940.72 3721.85 54.94 o 1 3 1 1064.28 953.78 38.54 o 3 3 1 1132.90 1343.58 55.56 o 5 3 1 7335.80 6640.61 85.53 o 7 3 1 22244.63 21312.79 187.73 o 9 3 1 0.02 825.36 76.68 o 11 3 1 15522.24 16438.88 179.98 o 13 3 1 6138.56 6111.20 111.40 o 15 3 1 4201.32 3745.84 93.16 o 17 3 1 5826.27 5679.37 177.98 o 19 3 1 24.26 172.22 250.33 o 21 3 1 969.90 746.78 152.05 o 23 3 1 9.03 182.67 212.52 o -24 4 1 543.99 300.76 166.96 o -22 4 1 297.05 231.50 138.55 o -20 4 1 304.38 219.51 165.52 o -18 4 1 469.74 576.71 198.51 o -16 4 1 5315.07 5150.51 113.81 o -14 4 1 2403.41 2339.23 114.86 o -12 4 1 750.30 698.88 52.12 o -10 4 1 866.77 787.21 51.49 o -8 4 1 5447.70 4940.87 88.15 o -6 4 1 8569.73 8236.90 89.46 o -4 4 1 5007.36 4611.51 56.49 o -2 4 1 20760.08 19882.68 203.85 o 0 4 1 413.99 581.98 21.32 o 2 4 1 247.89 383.99 28.94 o 4 4 1 117.85 67.04 17.39 o 6 4 1 15818.92 14992.75 138.71 o 8 4 1 6655.12 6604.43 103.21 o 10 4 1 2386.41 2336.05 70.68 o 12 4 1 8788.06 8597.77 132.70 o 14 4 1 2554.50 2882.65 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4604.56 4295.61 168.90 o -14 6 1 15351.62 15055.15 210.36 o -12 6 1 1100.79 1345.14 87.25 o -10 6 1 750.55 822.59 52.85 o -8 6 1 2778.74 2689.00 72.39 o -6 6 1 2606.80 2661.83 85.66 o -4 6 1 70.19 26.89 42.06 o -2 6 1 28236.42 28103.68 257.02 o 0 6 1 63189.01 64748.88 441.54 o 2 6 1 350.31 203.01 33.49 o 4 6 1 7065.99 6570.53 78.51 o 6 6 1 13.32 91.81 40.36 o 8 6 1 2403.11 2344.47 89.16 o 10 6 1 7517.90 7174.82 125.25 o 12 6 1 1360.13 1292.92 87.99 o 14 6 1 1893.70 1981.85 96.58 o 16 6 1 535.15 440.80 88.67 o 18 6 1 946.74 1060.39 95.57 o 20 6 1 1174.12 910.99 220.89 o 22 6 1 2888.99 3522.92 377.14 o -21 7 1 232.10 237.05 298.10 o -19 7 1 1209.89 1424.82 181.43 o -17 7 1 4015.60 4115.07 207.16 o -15 7 1 3027.06 2871.41 146.32 o -13 7 1 1478.27 1326.83 115.18 o -11 7 1 145.37 105.59 46.50 o -9 7 1 277.21 247.00 87.74 o -7 7 1 158.10 326.60 79.77 o -5 7 1 601.04 842.91 89.93 o -3 7 1 2831.69 2936.19 71.99 o -1 7 1 8758.49 8861.77 136.92 o 1 7 1 2942.68 2793.85 75.43 o 3 7 1 0.64 101.25 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432.03 465.91 70.00 o -7 9 1 805.08 1227.62 97.58 o -5 9 1 128.11 222.23 59.24 o -3 9 1 16.11 -55.87 112.67 o -1 9 1 4.22 80.90 112.81 o 1 9 1 14.20 -89.70 91.08 o 3 9 1 169.75 80.12 96.51 o 5 9 1 450.07 605.52 79.20 o 7 9 1 302.22 313.80 84.25 o 9 9 1 18.90 204.79 126.97 o 11 9 1 28.04 262.59 74.36 o 13 9 1 444.76 390.45 106.08 o 15 9 1 635.35 512.33 129.58 o 17 9 1 93.36 -151.39 151.39 o -16 10 1 1206.44 923.64 232.73 o -14 10 1 0.05 337.73 215.25 o -12 10 1 116.98 15.53 150.29 o -10 10 1 1910.51 1694.21 168.57 o -8 10 1 228.73 -90.28 97.06 o -6 10 1 5.39 -27.97 175.40 o -4 10 1 2295.76 2049.69 144.74 o -2 10 1 1468.32 1512.40 143.15 o 0 10 1 16.37 43.21 116.07 o 2 10 1 989.25 807.75 134.45 o 4 10 1 759.86 1219.41 141.37 o 6 10 1 719.02 879.99 137.44 o 8 10 1 100.94 153.33 127.81 o 10 10 1 581.39 588.65 133.78 o 12 10 1 30.66 -53.42 170.97 o 14 10 1 2.39 85.58 242.47 o -13 11 1 393.14 574.90 192.25 o -11 11 1 20.58 208.23 219.19 o -9 11 1 282.04 366.49 331.13 o -7 11 1 242.98 162.19 178.27 o -5 11 1 3.79 -46.38 161.48 o -3 11 1 664.79 711.56 177.81 o -1 11 1 1339.59 1246.74 362.33 o 1 11 1 283.63 372.62 132.58 o 3 11 1 106.75 248.05 190.64 o 5 11 1 175.24 40.76 115.84 o 7 11 1 1.73 -103.51 183.36 o 9 11 1 17.21 -105.12 167.98 o 11 11 1 11.60 -213.62 213.62 o -8 12 1 2.55 -59.90 296.67 o -6 12 1 440.47 486.27 227.05 o -4 12 1 98.52 188.47 161.56 o -2 12 1 1265.78 965.77 212.21 o 0 12 1 5194.92 6548.91 365.22 o 2 12 1 31.97 100.99 132.52 o 4 12 1 906.47 762.26 166.74 o 6 12 1 193.80 -131.05 193.69 o 8 12 1 185.16 -288.12 416.49 o -20 0 2 1845.35 2264.02 366.25 o -18 0 2 7396.60 7447.96 308.19 o -16 0 2 9078.19 8994.68 223.53 o -14 0 2 13604.68 14359.39 263.07 o -12 0 2 729.36 809.43 113.42 o -10 0 2 744.31 628.22 176.89 o -8 0 2 5441.45 6235.09 188.82 o -6 0 2 14725.53 16535.89 216.09 o -4 0 2 29023.60 31360.74 335.96 o 2 0 2 33010.08 34731.99 654.21 o 4 0 2 114893.84 124817.94 3947.37 o 6 0 2 2847.51 3171.24 81.19 o 8 0 2 13482.06 14063.67 221.08 o 10 0 2 9226.81 9313.57 177.25 o 12 0 2 7993.56 7647.62 177.99 o 14 0 2 13.57 -24.51 61.35 o 16 0 2 3341.10 3134.83 149.23 o 18 0 2 4136.91 3948.38 289.59 o 20 0 2 2899.43 2674.40 268.22 o 22 0 2 3363.35 1988.60 385.22 o 24 0 2 196.99 559.12 330.91 o -25 1 2 352.67 1009.86 379.41 o -23 1 2 51.19 -62.76 161.37 o -21 1 2 233.17 576.24 242.48 o -19 1 2 3901.02 3977.75 274.54 o -17 1 2 12927.26 12509.43 191.59 o -15 1 2 14295.66 13810.56 199.91 o -13 1 2 784.53 524.15 50.40 o -11 1 2 4117.79 3701.14 101.19 o -9 1 2 12.83 31.81 22.87 o -7 1 2 1430.10 1260.62 44.59 o -5 1 2 202.61 186.31 26.01 o -3 1 2 60100.65 60064.54 472.17 o -1 1 2 24379.91 24748.64 355.28 o 1 1 2 1405.73 1620.28 46.12 o 3 1 2 6253.86 6281.98 64.99 o 5 1 2 27322.01 26369.28 199.37 o 7 1 2 6384.27 5625.28 84.91 o 9 1 2 1280.42 1598.10 50.88 o 11 1 2 4067.26 3901.67 122.36 o 13 1 2 922.53 726.88 66.38 o 15 1 2 677.91 671.89 91.86 o 17 1 2 1437.56 1061.75 100.74 o 19 1 2 7568.25 6890.29 369.29 o 21 1 2 2285.14 1855.08 218.90 o 23 1 2 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