#------------------------------------------------------------------------------ #$Date: 2021-06-26 08:54:34 +0300 (Sat, 26 Jun 2021) $ #$Revision: 266718 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243858.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_2243858 _cell_angle_alpha 90.000 _cell_angle_beta 99.205 _cell_angle_gamma 90.000 _cell_length_a 15.2354 _cell_length_b 8.3683 _cell_length_c 12.8372 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.6598 _cod_data_source_file dj2020Isup2.hkl _cod_data_source_block I _shelx_title ' CF solution in I2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.66 _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+1/2' '-x+1/2, y+1/2, -z+1' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -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 4 0 0 1518.44 1554.06 32.90 o 6 0 0 271.80 314.74 23.55 o 8 0 0 1216.00 945.02 45.49 o 10 0 0 12708.09 12501.23 198.15 o 12 0 0 12470.26 12408.50 315.28 o 14 0 0 214.77 238.78 37.67 o 16 0 0 1257.43 1345.64 83.10 o 18 0 0 1441.13 1733.74 137.89 o 20 0 0 15.51 -33.12 33.12 o 22 0 0 53.46 -77.31 77.31 o 3 1 0 836.10 867.57 18.43 o 5 1 0 438.05 451.46 20.57 o 7 1 0 3763.10 3674.31 71.72 o 9 1 0 1825.63 1689.38 39.00 o 11 1 0 478.81 504.14 30.37 o 13 1 0 3510.39 3413.48 84.42 o 15 1 0 6.87 -10.56 15.50 o 17 1 0 621.97 597.96 49.07 o 19 1 0 685.82 775.88 73.08 o 21 1 0 0.89 14.45 48.64 o 0 2 0 28991.16 31999.71 201.35 o 2 2 0 26312.99 27643.72 223.65 o 4 2 0 8176.23 8002.81 128.60 o 6 2 0 48.68 22.33 7.19 o 8 2 0 546.77 517.91 22.37 o 10 2 0 2586.57 2497.55 53.45 o 12 2 0 6420.90 6381.47 113.81 o 14 2 0 5608.35 5521.79 167.62 o 16 2 0 674.38 780.20 58.38 o 18 2 0 8.41 -4.30 22.69 o 20 2 0 31.77 29.01 45.59 o 1 3 0 285.13 328.12 11.55 o 3 3 0 1180.45 1078.85 33.11 o 5 3 0 1837.22 1719.59 39.63 o 7 3 0 13469.74 13423.98 141.79 o 9 3 0 2345.54 2378.19 52.50 o 11 3 0 381.81 334.34 21.13 o 13 3 0 50.25 59.02 17.86 o 15 3 0 57.42 35.71 20.50 o 17 3 0 1528.24 1478.04 90.28 o 19 3 0 2240.39 2429.95 125.04 o 21 3 0 5.90 13.24 31.75 o 0 4 0 3091.22 3647.80 75.59 o 2 4 0 22.47 13.66 5.31 o 4 4 0 19058.79 19800.89 192.08 o 6 4 0 8712.81 8417.13 102.37 o 8 4 0 29.73 36.10 11.05 o 10 4 0 91.76 106.90 14.94 o 12 4 0 2439.55 2313.31 76.71 o 14 4 0 2090.69 2111.78 84.63 o 16 4 0 1125.17 1101.49 70.37 o 18 4 0 12.93 45.27 27.87 o 20 4 0 36.92 62.24 49.45 o 1 5 0 634.48 711.12 23.30 o 3 5 0 5368.05 5064.49 67.04 o 5 5 0 20599.97 20925.72 190.85 o 7 5 0 5925.13 5849.18 90.85 o 9 5 0 705.72 697.17 37.27 o 11 5 0 82.24 78.78 15.54 o 13 5 0 1162.09 1241.34 69.09 o 15 5 0 1602.23 1604.41 86.43 o 17 5 0 163.00 148.50 32.23 o 19 5 0 215.39 265.89 51.13 o 0 6 0 126.67 97.48 17.05 o 2 6 0 214.50 203.87 14.21 o 4 6 0 1015.62 1067.74 35.69 o 6 6 0 876.64 914.65 35.06 o 8 6 0 7048.08 6945.91 150.74 o 10 6 0 645.74 611.63 39.85 o 12 6 0 580.68 555.11 49.84 o 14 6 0 209.26 159.96 33.21 o 16 6 0 351.93 289.06 39.96 o 18 6 0 1394.40 1469.88 104.78 o 1 7 0 1939.61 2059.94 52.10 o 3 7 0 7256.85 7278.22 93.95 o 5 7 0 62.06 58.87 12.90 o 7 7 0 1799.05 1861.81 61.18 o 9 7 0 1700.10 1655.36 66.77 o 11 7 0 559.50 581.37 48.92 o 13 7 0 763.94 640.49 66.96 o 15 7 0 1277.70 1366.06 100.90 o 17 7 0 64.42 30.97 24.46 o 0 8 0 278.53 258.84 34.36 o 2 8 0 27.94 41.33 15.18 o 4 8 0 57.74 67.01 17.89 o 6 8 0 779.66 762.77 55.04 o 8 8 0 1545.43 1565.80 80.92 o 10 8 0 474.91 505.05 54.66 o 12 8 0 1482.64 1480.49 131.87 o 14 8 0 501.96 586.25 73.50 o 16 8 0 339.59 271.12 70.95 o 1 9 0 9289.55 9610.27 204.80 o 3 9 0 599.11 602.00 48.68 o 5 9 0 630.32 601.76 49.78 o 7 9 0 73.65 73.78 24.40 o 9 9 0 2499.84 2716.48 133.02 o 11 9 0 2232.09 2388.16 139.64 o 13 9 0 346.52 305.22 64.51 o 15 9 0 279.69 212.34 72.15 o 0 10 0 1734.11 1865.13 156.35 o 2 10 0 499.57 505.09 49.28 o 4 10 0 981.69 1044.93 86.20 o 6 10 0 257.34 216.23 38.65 o 8 10 0 46.00 -6.84 23.58 o 10 10 0 1152.24 1283.51 97.47 o 12 10 0 21.80 74.69 86.76 o 1 11 0 1096.80 1186.37 87.29 o 3 11 0 2835.83 3320.64 162.46 o 5 11 0 38.26 4.87 34.05 o 7 11 0 9.90 36.78 37.82 o 9 11 0 24.78 80.54 116.58 o 11 11 0 864.84 712.81 190.41 o 0 12 0 62.00 16.82 49.18 o 2 12 0 1.57 163.18 91.87 o 4 12 0 365.56 587.17 168.54 o -22 1 1 543.74 460.76 85.27 o -20 1 1 1563.24 1625.38 94.58 o -18 1 1 299.58 262.87 31.42 o -16 1 1 100.17 77.44 19.31 o -14 1 1 1093.35 1035.72 48.92 o -12 1 1 2915.41 2968.25 72.53 o -10 1 1 26497.62 25751.66 344.83 o -8 1 1 10249.35 10117.65 148.65 o -6 1 1 186.09 253.60 12.06 o -4 1 1 237.34 176.62 8.21 o -2 1 1 37025.70 39780.96 323.00 o 0 1 1 16580.53 21937.67 398.60 o 2 1 1 29678.36 31097.96 236.65 o 4 1 1 1848.81 1718.20 37.79 o 6 1 1 128.15 77.10 7.58 o 8 1 1 9586.06 9443.32 159.27 o 10 1 1 2519.76 2386.37 64.14 o 12 1 1 3153.18 3154.45 82.11 o 14 1 1 2176.38 2225.22 72.84 o 16 1 1 3314.41 3313.05 119.84 o 18 1 1 336.80 333.25 44.39 o 20 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1665.68 1611.28 30.54 o 0 3 1 211.79 295.81 12.44 o 2 3 1 21809.54 22385.32 151.69 o 4 3 1 11503.21 11207.40 153.64 o 6 3 1 6137.46 6168.61 147.37 o 8 3 1 433.97 467.23 26.62 o 10 3 1 1678.74 1705.46 50.17 o 12 3 1 8834.21 8751.25 214.82 o 14 3 1 1978.88 1868.24 83.02 o 16 3 1 23.77 48.64 21.39 o 18 3 1 8.15 52.39 26.75 o 20 3 1 243.16 201.61 37.56 o -21 4 1 146.54 174.75 104.58 o -19 4 1 33.15 44.96 24.41 o -17 4 1 2508.24 2597.43 115.66 o -15 4 1 2293.82 2243.67 85.81 o -13 4 1 67.10 65.52 15.89 o -11 4 1 1847.96 1655.30 49.44 o -9 4 1 88.33 64.01 11.37 o -7 4 1 4411.46 4406.71 76.84 o -5 4 1 28283.06 28916.98 286.92 o -3 4 1 10393.88 10531.68 102.73 o -1 4 1 252.70 296.72 14.41 o 1 4 1 3683.43 4054.19 51.27 o 3 4 1 947.79 1070.43 33.02 o 5 4 1 7029.04 7171.98 100.62 o 7 4 1 3028.73 2963.48 72.80 o 9 4 1 6353.40 6281.99 116.86 o 11 4 1 949.90 964.17 43.33 o 13 4 1 8.55 -4.00 21.48 o 15 4 1 20.87 10.02 23.27 o 17 4 1 29.41 23.22 34.50 o 19 4 1 237.21 241.01 57.87 o 21 4 1 1449.80 1873.94 321.33 o -20 5 1 31.62 7.45 33.21 o -18 5 1 944.07 1001.69 75.68 o -16 5 1 787.15 746.20 61.53 o -14 5 1 860.33 857.99 67.87 o -12 5 1 60.12 49.65 14.54 o -10 5 1 89.54 51.80 11.98 o -8 5 1 402.01 396.61 22.95 o -6 5 1 7010.52 7010.47 113.99 o -4 5 1 11270.45 11038.87 113.46 o -2 5 1 1042.90 1130.53 30.32 o 0 5 1 25.04 46.32 8.14 o 2 5 1 989.24 1072.81 29.41 o 4 5 1 1085.69 1057.39 40.35 o 6 5 1 1784.08 1837.56 49.70 o 8 5 1 8411.96 8742.95 124.95 o 10 5 1 228.10 255.79 24.02 o 12 5 1 725.99 691.92 45.29 o 14 5 1 34.85 63.85 19.40 o 16 5 1 2.43 -22.29 22.29 o 18 5 1 127.78 84.29 25.29 o 20 5 1 964.30 1345.77 259.08 o -19 6 1 126.94 23.60 32.77 o -17 6 1 988.22 1141.81 80.76 o -15 6 1 1425.78 1421.10 85.56 o -13 6 1 1206.54 1169.60 72.93 o -11 6 1 76.46 41.32 15.64 o -9 6 1 457.91 438.53 33.87 o -7 6 1 12247.50 12370.73 180.32 o -5 6 1 9626.51 9583.69 117.45 o -3 6 1 5027.84 5206.32 75.55 o -1 6 1 46.07 40.13 9.03 o 1 6 1 55.10 53.96 9.53 o 3 6 1 2025.73 2098.53 45.07 o 5 6 1 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39.07 o -3 8 1 783.40 786.20 47.34 o -1 8 1 6715.27 7078.30 142.26 o 1 8 1 5366.25 5560.35 110.28 o 3 8 1 30.05 6.74 14.09 o 5 8 1 826.74 835.13 56.90 o 7 8 1 1966.74 2029.37 83.57 o 9 8 1 3052.75 3237.89 149.14 o 11 8 1 286.22 271.51 43.04 o 13 8 1 275.35 361.57 65.79 o 15 8 1 386.10 373.33 65.66 o 17 8 1 872.99 1157.62 242.84 o -16 9 1 77.09 -103.28 103.28 o -14 9 1 97.82 50.78 33.64 o -12 9 1 175.49 160.22 44.76 o -10 9 1 761.99 760.71 68.03 o -8 9 1 1.76 -0.71 23.60 o -6 9 1 846.59 851.94 67.23 o -4 9 1 487.63 547.53 46.36 o -2 9 1 2.75 20.87 17.10 o 0 9 1 702.77 706.90 49.24 o 2 9 1 428.62 367.07 42.36 o 4 9 1 173.20 177.14 27.56 o 6 9 1 48.39 59.15 23.41 o 8 9 1 253.56 259.31 45.62 o 10 9 1 0.51 -23.25 30.43 o 12 9 1 21.32 82.01 64.15 o 14 9 1 34.42 81.49 77.63 o -13 10 1 621.54 904.55 207.87 o -11 10 1 2554.34 2686.96 158.49 o -9 10 1 1336.59 1441.16 95.23 o -7 10 1 464.37 496.68 54.86 o -5 10 1 56.27 57.14 28.24 o -3 10 1 220.38 151.63 32.77 o -1 10 1 2382.36 2487.92 119.01 o 1 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0 2 10318.36 10372.97 148.44 o 0 0 2 16678.17 15834.07 470.13 o 2 0 2 23686.95 23346.60 336.33 o 4 0 2 24548.74 23403.14 331.52 o 6 0 2 27100.86 25941.66 350.36 o 8 0 2 4317.78 4179.75 100.61 o 10 0 2 860.29 817.33 48.95 o 12 0 2 114.38 121.90 32.01 o 14 0 2 5263.01 5116.96 169.52 o 16 0 2 8974.46 9354.16 311.45 o 18 0 2 1393.64 1465.84 150.80 o 20 0 2 89.15 -47.29 47.29 o -21 1 2 143.59 227.21 40.32 o -19 1 2 60.98 60.83 21.08 o -17 1 2 18.64 22.65 17.72 o -15 1 2 20.14 43.36 15.62 o -13 1 2 4.98 15.87 12.68 o -11 1 2 3285.19 3203.98 69.03 o -9 1 2 3.65 4.68 6.32 o -7 1 2 9442.80 10004.07 115.17 o -5 1 2 2221.80 2211.60 34.40 o -3 1 2 21926.82 22639.24 206.79 o -1 1 2 526.51 435.67 10.55 o 1 1 2 8105.82 7825.05 87.03 o 3 1 2 21140.77 21925.33 328.06 o 5 1 2 278.31 284.53 11.19 o 7 1 2 15802.75 15016.71 253.32 o 9 1 2 1005.29 822.71 28.56 o 11 1 2 897.84 857.45 40.98 o 13 1 2 0.12 0.70 12.08 o 15 1 2 5.24 9.95 20.79 o 17 1 2 230.23 183.67 31.02 o 19 1 2 32.77 48.47 30.56 o 21 1 2 63.48 64.67 37.36 o -22 2 2 671.07 922.06 201.86 o -20 2 2 148.28 132.85 41.25 o -18 2 2 311.25 255.61 33.60 o -16 2 2 753.46 702.40 44.66 o -14 2 2 34.83 32.10 14.51 o -12 2 2 8636.17 8237.78 124.25 o -10 2 2 4197.56 4003.58 83.76 o -8 2 2 16079.37 16250.02 153.11 o -6 2 2 6098.86 5883.62 80.82 o -4 2 2 582.14 694.48 16.63 o -2 2 2 50.60 28.11 5.73 o 0 2 2 5991.23 6392.05 96.87 o 2 2 2 42669.96 44348.03 326.66 o 4 2 2 31118.55 30386.82 434.97 o 6 2 2 3842.69 3689.87 78.19 o 8 2 2 46.17 28.12 9.42 o 10 2 2 1797.88 1794.72 48.04 o 12 2 2 105.08 96.12 16.76 o 14 2 2 7168.64 6933.33 200.11 o 16 2 2 579.24 571.90 55.07 o 18 2 2 692.07 642.25 64.87 o 20 2 2 565.12 612.94 66.48 o 22 2 2 7.10 -66.91 71.87 o -21 3 2 28.85 32.54 32.05 o -19 3 2 143.22 119.32 32.06 o -17 3 2 922.66 924.84 58.76 o -15 3 2 840.45 866.19 51.94 o -13 3 2 1423.22 1324.70 54.39 o -11 3 2 439.34 414.08 24.24 o -9 3 2 253.45 214.35 20.23 o -7 3 2 718.11 723.65 27.18 o -5 3 2 6665.94 6799.46 135.23 o -3 3 2 13920.01 14023.16 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