#------------------------------------------------------------------------------ #$Date: 2020-04-21 06:09:36 +0300 (Tue, 21 Apr 2020) $ #$Revision: 250978 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/20/2022089.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_2022089 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 94.100 _cell_length_a 14.6563 _cell_length_b 19.7180 _cell_length_c 7.2197 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.6044 _cod_data_source_file ep3004Isup2.hkl _cod_data_source_block I _shelx_title ' jana_trans' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.17 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1, -y+1/2, z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x+1/2, -y+1/2, -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 1824.32 1397.03 21.65 o 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3341.77 90.40 o 22 2 0 3306.42 3417.58 94.77 o 24 2 0 40.91 48.11 18.95 o -24 4 0 28.28 48.11 20.41 o -22 4 0 264.35 275.56 27.70 o -20 4 0 1340.24 1151.83 45.20 o -18 4 0 15.66 24.79 14.58 o -16 4 0 0.68 -1.46 11.66 o -14 4 0 14711.58 14791.54 322.22 o -12 4 0 112.92 151.63 14.58 o -10 4 0 2180.61 2248.26 56.86 o -8 4 0 23248.42 23220.75 350.49 o -6 4 0 4435.77 6094.30 110.08 o -4 4 0 77736.17 79562.27 1193.35 o 0 4 0 16523.87 17855.46 155.54 o 2 4 0 38310.36 40715.40 1105.17 o 6 4 0 7100.92 8146.04 123.20 o 8 4 0 304.88 535.38 47.39 o 10 4 0 6835.94 6942.09 106.67 o 12 4 0 1402.65 1354.96 31.35 o 14 4 0 1898.36 1781.69 51.03 o 16 4 0 1.09 -10.21 10.21 o 18 4 0 2140.90 2230.76 64.15 o 20 4 0 285.56 278.48 24.79 o 22 4 0 1213.52 1179.53 49.57 o -24 6 0 114.31 148.72 24.79 o -22 6 0 2518.82 2522.36 78.73 o -20 6 0 25.83 -2.92 14.58 o -18 6 0 7763.07 7559.80 177.88 o -16 6 0 420.70 425.74 26.24 o -14 6 0 13938.49 13976.51 306.18 o -12 6 0 763.18 832.53 29.16 o -10 6 0 2195.55 1966.91 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283.68 o 12 8 0 3992.08 4072.00 53.58 o 14 8 0 18.68 22.74 5.93 o 16 8 0 1019.00 1126.36 25.53 o 18 8 0 166.38 152.97 13.85 o 20 8 0 595.68 587.58 33.53 o -22 10 0 241.29 244.95 26.24 o -20 10 0 3023.40 3038.50 87.48 o -18 10 0 1056.86 972.49 40.82 o -16 10 0 2000.25 1907.08 58.32 o -14 10 0 2469.46 2262.84 62.69 o -12 10 0 2778.76 2798.86 50.52 o -10 10 0 23.63 25.52 7.22 o -8 10 0 222.55 145.85 8.72 o -6 10 0 3356.11 2992.91 33.17 o -4 10 0 28439.44 28520.55 434.55 o -2 10 0 30692.56 32667.42 349.87 o 0 10 0 14048.53 13788.90 170.67 o 2 10 0 3335.01 3337.74 40.57 o 4 10 0 2824.69 2686.67 76.55 o 6 10 0 936.94 933.05 11.37 o 8 10 0 3650.85 3744.56 41.31 o 10 10 0 35.73 26.58 4.04 o 12 10 0 22.03 16.87 4.04 o 14 10 0 688.95 733.53 17.17 o 16 10 0 1088.33 989.99 34.99 o -22 12 0 1139.23 1224.73 51.03 o -20 12 0 1519.73 1488.63 55.40 o -18 12 0 17.39 23.33 16.04 o -16 12 0 1487.43 1459.47 48.11 o -14 12 0 1553.15 1666.61 51.03 o -12 12 0 4923.59 4953.98 83.84 o -10 12 0 1095.00 974.54 16.44 o -8 12 0 9584.16 9373.02 145.36 o -6 12 0 8912.70 8835.53 136.60 o -4 12 0 24351.06 25664.87 386.60 o -2 12 0 939.83 1183.34 23.50 o 0 12 0 3167.80 3046.89 56.40 o 2 12 0 23925.29 24113.90 362.39 o 4 12 0 17352.48 17683.38 387.10 o 6 12 0 7581.37 7477.21 115.95 o 8 12 0 124.88 121.97 7.68 o 10 12 0 1474.82 1513.07 29.37 o 12 12 0 537.76 562.94 16.77 o 14 12 0 365.65 361.59 21.87 o -22 14 0 706.10 654.65 40.82 o -20 14 0 184.70 185.17 23.33 o -18 14 0 1236.40 1211.61 46.66 o -16 14 0 3596.01 3456.95 91.85 o -14 14 0 1367.54 1279.21 40.10 o -12 14 0 2164.44 2208.38 59.05 o -10 14 0 8648.78 8381.38 132.48 o -8 14 0 350.04 353.92 13.28 o -6 14 0 5497.12 5455.16 87.08 o -4 14 0 3883.51 4419.45 71.05 o -2 14 0 15848.42 15345.68 189.65 o 0 14 0 834.92 629.00 14.23 o 2 14 0 249.24 292.84 11.82 o 4 14 0 11121.95 10943.86 137.44 o 6 14 0 1996.39 1886.27 43.01 o 8 14 0 1546.19 1576.15 45.20 o 10 14 0 1824.68 1825.88 35.01 o 12 14 0 2078.65 2134.53 56.86 o -20 16 0 338.28 278.48 27.70 o -18 16 0 5787.79 5926.82 145.80 o -16 16 0 344.05 341.18 17.53 o -14 16 0 3193.63 3185.52 59.27 o -12 16 0 1919.94 1991.45 44.47 o -10 16 0 14108.07 14463.49 222.68 o -8 16 0 463.43 428.61 15.36 o -6 16 0 3549.94 3290.05 56.12 o -4 16 0 1046.72 1143.74 23.44 o -2 16 0 4111.16 4016.79 52.03 o 0 16 0 28152.61 27747.20 418.57 o 2 16 0 411.28 439.46 15.96 o 4 16 0 23503.75 22806.18 345.89 o 6 16 0 1777.95 1718.21 27.59 o 8 16 0 1639.94 1659.22 48.11 o 10 16 0 2.48 26.24 11.66 o 12 16 0 1399.96 1383.65 43.74 o -20 18 0 417.36 438.86 32.08 o -18 18 0 759.98 631.32 33.53 o -16 18 0 29.06 32.34 17.50 o -14 18 0 170.17 190.34 14.43 o -12 18 0 6672.82 6588.98 108.76 o -10 18 0 941.51 934.72 24.68 o -8 18 0 1310.55 1300.58 28.23 o -6 18 0 1905.28 1873.55 35.91 o -4 18 0 1338.09 1317.03 46.66 o -2 18 0 23.61 25.72 6.56 o 0 18 0 4057.74 3991.83 69.58 o 2 18 0 6851.65 6237.83 173.50 o 4 18 0 811.41 731.86 22.15 o 6 18 0 1929.92 1886.18 39.68 o 8 18 0 13386.44 13303.29 209.26 o 10 18 0 170.69 138.51 16.04 o -20 20 0 508.79 584.66 34.99 o -18 20 0 59.15 55.40 17.50 o -16 20 0 100.90 157.66 33.53 o -14 20 0 3641.10 3993.99 72.90 o -12 20 0 1604.79 1741.06 37.54 o -10 20 0 4776.41 4929.58 87.48 o -8 20 0 4698.36 4753.55 158.92 o -6 20 0 460.66 455.48 18.95 o -4 20 0 2889.21 2840.82 58.32 o -2 20 0 5.20 -1.46 11.66 o 0 20 0 596.92 568.62 29.16 o 2 20 0 2742.95 2643.38 51.55 o 4 20 0 6104.24 5927.40 100.52 o 6 20 0 2.80 6.56 9.28 o 8 20 0 2482.57 2514.89 51.52 o 10 20 0 118.83 115.18 20.41 o 12 20 0 493.43 457.82 33.53 o -18 22 0 396.84 351.38 29.16 o -16 22 0 41.41 77.27 16.04 o -14 22 0 616.36 566.82 28.43 o -12 22 0 869.47 892.51 26.15 o -10 22 0 1648.07 1671.82 36.33 o -8 22 0 1225.37 1249.22 34.26 o -6 22 0 784.36 750.77 19.41 o -4 22 0 355.42 358.67 24.79 o -2 22 0 6374.70 6390.47 151.63 o 0 22 0 338.63 265.36 23.33 o 2 22 0 1063.34 1106.63 42.28 o 4 22 0 556.44 591.95 32.08 o 6 22 0 3367.21 3319.90 91.85 o 8 22 0 215.23 250.78 24.79 o 10 22 0 1075.97 1058.52 48.11 o 12 22 0 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1290.34 52.49 o -2 28 0 2002.67 2185.56 71.44 o 0 28 0 474.00 328.05 29.16 o 2 28 0 17.20 8.75 18.95 o 4 28 0 253.49 281.40 30.62 o 6 28 0 291.05 326.59 32.08 o 8 28 0 352.45 396.58 34.99 o 10 28 0 6.30 21.87 21.87 o -8 30 0 488.81 503.01 43.74 o -6 30 0 10.91 -17.50 17.50 o -4 30 0 33.22 10.21 21.87 o -2 30 0 946.33 1000.20 48.11 o 0 30 0 38.32 37.91 21.87 o 2 30 0 11.85 -20.41 20.41 o 6 30 0 260.72 294.52 33.53 o -4 32 0 527.89 511.76 39.37 o -2 32 0 532.79 577.37 43.74 o 0 32 0 86.46 55.40 23.33 o 2 32 0 634.25 696.93 46.66 o 2 0 1 945.93 973.39 10.16 o 4 0 1 385.08 376.79 9.43 o 6 0 1 4958.13 5431.63 84.02 o 8 0 1 1.10 9.56 4.55 o 10 0 1 2304.98 2362.50 41.24 o 12 0 1 1513.67 1510.17 30.40 o 14 0 1 8812.94 9204.75 118.98 o 16 0 1 36.44 38.58 15.31 o 18 0 1 1347.26 1424.66 49.57 o 20 0 1 480.72 482.19 21.65 o 22 0 1 349.13 355.97 20.62 o 24 0 1 60.97 77.60 21.87 o -23 1 1 231.49 198.30 17.53 o -21 1 1 116.06 123.72 14.43 o -19 1 1 434.99 468.81 20.62 o -17 1 1 5.24 5.23 8.72 o -15 1 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o 4 2 1 7.39 18.28 1.99 o 6 2 1 5534.53 5721.25 71.25 o 8 2 1 3703.01 3828.51 61.34 o 10 2 1 1482.01 1623.20 26.36 o 12 2 1 518.06 585.32 23.90 o 14 2 1 1149.53 1061.33 18.66 o 16 2 1 126.28 125.41 11.34 o 18 2 1 120.91 124.77 12.37 o 20 2 1 639.16 625.18 34.26 o 22 2 1 21.03 34.32 12.24 o -23 3 1 125.87 145.33 25.52 o -21 3 1 681.10 732.64 28.43 o -19 3 1 714.28 715.62 24.21 o -17 3 1 449.98 439.69 18.56 o -15 3 1 6634.52 6681.90 152.36 o -13 3 1 1105.17 1060.01 24.74 o -11 3 1 1390.36 1283.16 26.27 o -9 3 1 639.48 678.03 16.50 o -7 3 1 368.28 418.70 13.47 o -5 3 1 108.45 106.32 2.93 o -3 3 1 11357.77 12102.85 86.23 o -1 3 1 2142.47 2432.10 16.73 o 1 3 1 5357.42 5841.10 55.68 o 3 3 1 348.50 368.90 5.76 o 5 3 1 227.46 295.99 4.45 o 7 3 1 3390.85 3428.10 49.07 o 9 3 1 1932.99 1978.61 27.75 o 11 3 1 1063.27 1122.00 24.58 o 13 3 1 3383.12 3490.96 47.88 o 15 3 1 207.33 168.09 11.82 o 17 3 1 871.43 901.42 25.24 o 19 3 1 9.16 9.48 9.28 o 21 3 1 597.23 594.18 46.66 o 23 3 1 27.24 38.85 18.95 o -24 4 1 359.40 322.07 22.15 o -22 4 1 5.42 7.04 11.82 o -20 4 1 441.85 487.85 25.52 o -18 4 1 60.84 62.83 11.34 o -16 4 1 3226.59 3226.46 65.61 o -14 4 1 2322.53 2388.48 45.36 o -12 4 1 2251.55 2227.13 41.24 o -10 4 1 5522.77 5463.44 87.63 o -8 4 1 1702.95 1797.68 21.91 o -6 4 1 0.84 6.40 3.37 o -4 4 1 2960.09 2919.92 24.47 o -2 4 1 1171.09 1337.48 10.29 o 0 4 1 364.72 323.05 4.36 o 2 4 1 997.11 1045.74 19.36 o 4 4 1 11155.79 12080.56 115.28 o 6 4 1 6772.05 7518.66 80.37 o 8 4 1 1670.65 1606.27 23.00 o 10 4 1 5.54 -0.73 3.59 o 12 4 1 5679.96 5583.25 72.63 o 14 4 1 991.86 999.68 18.23 o 16 4 1 1325.15 1388.51 35.72 o 18 4 1 1339.22 1405.19 33.49 o 20 4 1 422.27 429.22 29.16 o 22 4 1 684.06 711.39 27.31 o -23 5 1 68.39 51.76 14.43 o -21 5 1 212.02 211.50 17.53 o -19 5 1 185.56 180.74 14.92 o -17 5 1 204.47 192.93 18.95 o -15 5 1 1042.05 1147.61 27.84 o -13 5 1 720.00 711.29 44.47 o -11 5 1 239.14 252.55 6.13 o -9 5 1 3003.76 2949.57 40.68 o -7 5 1 195.19 214.27 9.26 o -5 5 1 3071.64 2754.75 31.33 o -3 5 1 135.24 102.68 3.24 o -1 5 1 5938.47 5997.67 52.58 o 1 5 1 1298.07 1237.65 13.29 o 3 5 1 24.03 34.90 2.05 o 5 5 1 22233.55 23149.55 200.39 o 7 5 1 3110.11 3435.40 38.25 o 9 5 1 1250.89 1371.55 20.72 o 11 5 1 21.85 34.33 4.44 o 13 5 1 1047.01 955.15 17.30 o 15 5 1 329.23 313.04 13.89 o 17 5 1 390.73 400.29 17.53 o 19 5 1 976.33 998.80 28.34 o 21 5 1 376.76 383.39 20.08 o 23 5 1 757.79 771.29 42.28 o -24 6 1 8.47 -2.92 18.95 o -22 6 1 338.39 331.74 20.62 o -20 6 1 93.84 95.47 13.89 o -18 6 1 1151.62 1095.87 29.90 o -16 6 1 2205.64 2150.70 75.09 o -14 6 1 94.95 61.07 10.94 o -12 6 1 607.65 581.78 17.53 o -10 6 1 865.36 866.48 22.93 o -8 6 1 58.04 55.11 4.28 o -6 6 1 79.04 72.47 4.27 o -4 6 1 15585.24 16002.37 128.63 o -2 6 1 0.88 10.05 2.97 o 0 6 1 19389.05 19364.88 194.40 o 2 6 1 15.24 26.32 4.69 o 4 6 1 836.72 742.89 9.04 o 6 6 1 9190.39 10052.21 87.39 o 8 6 1 3624.50 3798.33 42.42 o 10 6 1 1392.97 1536.08 23.25 o 12 6 1 124.05 150.68 7.26 o 14 6 1 119.39 96.07 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