#------------------------------------------------------------------------------ #$Date: 2019-11-13 07:36:28 +0200 (Wed, 13 Nov 2019) $ #$Revision: 227694 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021818.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_2021818 _cell_angle_alpha 90.000 _cell_angle_beta 132.525 _cell_angle_gamma 90.000 _cell_length_a 27.7272 _cell_length_b 15.8769 _cell_length_c 19.7083 _exptl_crystal_F_000 3056.00 _reflns_d_resolution_high 0.8399 _cod_data_source_file ky3186Isup3.hkl _cod_data_source_block I _shelx_title ' II in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 627.06 _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 8986.24 10910.58 186.97 o 6 0 0 158808.22 165105.09 2330.32 o 8 0 0 3001.12 2955.57 139.43 o 10 0 0 134928.19 134100.11 2584.08 o 12 0 0 13270.18 13062.18 301.01 o 14 0 0 628.09 617.02 146.98 o 16 0 0 656.17 388.55 215.22 o 18 0 0 4175.45 4104.95 280.66 o 20 0 0 10607.04 10215.18 448.99 o 22 0 0 2140.57 2778.35 515.78 o 24 0 0 88.60 2753.29 734.71 o 3 1 0 481.71 388.51 41.97 o 5 1 0 8431.83 8961.59 143.40 o 7 1 0 4681.80 5007.34 88.92 o 9 1 0 13081.60 12399.24 202.36 o 11 1 0 115.07 221.58 69.13 o 13 1 0 15512.36 15636.84 262.21 o 15 1 0 1839.57 1923.36 125.51 o 17 1 0 955.94 978.65 181.84 o 19 1 0 655.34 748.17 123.54 o 21 1 0 32.54 316.11 178.55 o 23 1 0 723.35 458.35 417.64 o 2 2 0 64185.87 59861.79 1073.94 o 4 2 0 2142.69 2488.86 76.96 o 6 2 0 9745.84 9750.10 166.16 o 8 2 0 6954.74 6286.03 134.86 o 10 2 0 8560.42 8216.31 152.12 o 12 2 0 3901.69 4155.41 142.11 o 14 2 0 52.11 80.98 84.90 o 16 2 0 621.12 734.94 103.13 o 18 2 0 909.56 1204.60 157.32 o 20 2 0 1078.23 1001.22 197.66 o 22 2 0 39.76 -159.72 309.65 o 24 2 0 56.80 385.91 411.88 o 1 3 0 27932.21 30474.40 250.79 o 3 3 0 16091.27 18425.03 200.66 o 5 3 0 89.48 150.58 56.58 o 7 3 0 12630.99 10673.65 191.41 o 9 3 0 3090.42 3268.67 138.82 o 11 3 0 359.84 641.62 93.82 o 13 3 0 6374.46 6305.20 378.90 o 15 3 0 1226.78 1148.01 159.75 o 17 3 0 1171.70 1440.38 184.56 o 19 3 0 3649.14 3923.78 291.02 o 21 3 0 67.82 419.77 235.18 o 23 3 0 437.57 613.10 343.45 o 0 4 0 109722.48 113921.56 1164.75 o 2 4 0 20583.11 18900.50 211.64 o 4 4 0 24291.92 24185.06 247.63 o 6 4 0 6482.00 5750.39 126.90 o 8 4 0 4695.13 4998.04 179.58 o 10 4 0 21236.37 20051.62 335.66 o 12 4 0 129.81 161.51 75.36 o 14 4 0 5552.74 5825.62 180.40 o 16 4 0 4601.45 4188.43 354.94 o 18 4 0 5575.57 5329.61 412.74 o 20 4 0 1686.75 1740.31 235.64 o 22 4 0 796.04 580.01 226.51 o 1 5 0 3715.40 3695.69 100.61 o 3 5 0 5734.14 6633.06 103.48 o 5 5 0 21459.57 22634.26 244.86 o 7 5 0 3190.95 3487.21 113.22 o 9 5 0 16318.36 15555.50 292.33 o 11 5 0 188.62 284.37 99.98 o 13 5 0 5437.72 5253.79 302.69 o 15 5 0 961.84 1065.13 210.34 o 17 5 0 2542.88 2437.89 389.62 o 19 5 0 3589.32 2943.50 406.31 o 21 5 0 35.85 -200.19 200.19 o 23 5 0 184.00 421.07 285.73 o 0 6 0 5682.14 5524.87 152.82 o 2 6 0 11719.22 10370.54 142.10 o 4 6 0 79.55 98.59 57.04 o 6 6 0 110.25 31.59 58.07 o 8 6 0 5684.42 6252.58 148.27 o 10 6 0 85.39 22.44 108.69 o 12 6 0 1538.20 1349.18 174.06 o 14 6 0 7152.30 7310.60 452.70 o 16 6 0 5915.67 5382.80 332.20 o 18 6 0 3051.73 3459.13 325.32 o 20 6 0 409.50 373.51 260.59 o 22 6 0 82.12 1112.27 766.25 o 1 7 0 10732.21 10874.74 150.95 o 3 7 0 5186.77 4536.58 110.94 o 5 7 0 41.36 23.07 64.06 o 7 7 0 24443.42 23698.16 271.30 o 9 7 0 78.64 100.77 83.83 o 11 7 0 500.10 606.80 138.07 o 13 7 0 5759.16 5645.17 371.38 o 15 7 0 25.07 -167.79 374.77 o 17 7 0 104.06 -228.23 228.23 o 19 7 0 90.64 169.30 258.36 o 21 7 0 1566.43 1228.22 411.88 o 0 8 0 132344.91 127568.47 1667.20 o 2 8 0 23206.18 22318.41 248.11 o 4 8 0 1829.93 1912.64 89.64 o 6 8 0 1653.19 1343.35 83.93 o 8 8 0 6601.10 6300.72 151.75 o 10 8 0 30403.51 29499.06 489.03 o 12 8 0 17501.98 16999.64 367.29 o 14 8 0 2041.20 1711.62 240.56 o 16 8 0 719.48 1091.13 215.44 o 18 8 0 83.01 292.05 260.46 o 20 8 0 6475.19 6499.25 515.57 o 22 8 0 5238.24 4779.29 641.94 o 1 9 0 13396.87 12606.78 197.67 o 3 9 0 114.25 7.49 68.14 o 5 9 0 17.83 104.86 74.44 o 7 9 0 5605.67 4850.03 157.09 o 9 9 0 5507.95 5704.22 176.70 o 11 9 0 790.24 644.38 114.13 o 13 9 0 3790.67 4178.75 212.05 o 15 9 0 739.21 491.61 224.32 o 17 9 0 5453.57 6052.36 403.45 o 19 9 0 2180.92 1623.16 545.46 o 21 9 0 7.18 44.53 575.15 o 0 10 0 3127.57 2657.32 167.14 o 2 10 0 11138.38 10375.12 178.47 o 4 10 0 9726.29 9490.49 183.10 o 6 10 0 184.59 162.89 90.55 o 8 10 0 4098.08 3852.58 187.48 o 10 10 0 1381.62 1683.62 128.49 o 12 10 0 6581.00 6350.78 175.23 o 14 10 0 137.65 188.34 217.99 o 16 10 0 3.52 -51.41 266.79 o 18 10 0 34.05 267.23 265.87 o 20 10 0 348.72 855.19 1619.69 o 1 11 0 2701.52 2556.69 130.18 o 3 11 0 11998.20 11785.24 264.19 o 5 11 0 131.36 68.83 92.10 o 7 11 0 7830.34 7223.81 210.54 o 9 11 0 168.82 77.35 113.22 o 11 11 0 31.68 72.90 124.51 o 13 11 0 1902.99 2202.73 193.93 o 15 11 0 388.68 128.27 275.69 o 17 11 0 1051.66 1528.73 274.06 o 19 11 0 680.41 2037.14 627.10 o 0 12 0 199.41 -35.23 177.00 o 2 12 0 1937.73 1981.22 133.96 o 4 12 0 8499.29 8392.51 223.79 o 6 12 0 12172.21 11729.90 252.37 o 8 12 0 21.54 122.44 114.95 o 10 12 0 2186.53 1990.60 150.85 o 12 12 0 3135.75 2891.81 211.02 o 14 12 0 169.41 320.50 253.77 o 16 12 0 1059.00 1745.29 382.77 o 18 12 0 1367.40 1079.79 586.28 o 1 13 0 947.80 1071.54 124.01 o 3 13 0 3982.89 3600.58 207.65 o 5 13 0 1.28 -66.81 121.94 o 7 13 0 1828.05 1981.26 145.32 o 9 13 0 2106.02 2216.00 169.65 o 11 13 0 1.99 -140.20 151.85 o 13 13 0 1446.72 1212.44 215.43 o 15 13 0 221.62 54.26 248.34 o 17 13 0 295.80 477.46 275.75 o 0 14 0 2597.43 2775.58 198.42 o 2 14 0 1214.15 1084.71 130.59 o 4 14 0 1353.99 1366.35 134.92 o 6 14 0 2852.12 3086.32 179.32 o 8 14 0 62.31 37.83 129.23 o 10 14 0 10.58 6.38 168.84 o 12 14 0 73.28 48.31 172.81 o 14 14 0 787.71 985.20 282.94 o 16 14 0 81.60 49.38 367.60 o 1 15 0 1412.61 1323.25 134.30 o 3 15 0 4443.45 4568.51 206.88 o 5 15 0 4.09 13.51 128.41 o 7 15 0 4873.12 4579.59 236.28 o 9 15 0 101.44 144.67 144.60 o 11 15 0 835.28 1119.74 209.16 o 13 15 0 1942.46 2398.40 297.65 o 0 16 0 10227.80 9623.70 421.50 o 2 16 0 4364.12 4318.90 225.32 o 4 16 0 50.57 55.88 130.35 o 6 16 0 981.36 951.71 136.35 o 8 16 0 2955.64 3141.80 196.28 o 10 16 0 8473.52 9933.94 425.04 o 12 16 0 3911.59 4005.34 305.76 o 1 17 0 73.58 35.23 158.58 o 3 17 0 635.48 781.40 149.36 o 5 17 0 441.04 224.66 144.58 o 7 17 0 1040.95 1326.08 283.72 o 9 17 0 2059.62 2128.17 224.32 o 0 18 0 1640.97 1244.73 256.96 o 2 18 0 207.20 43.74 187.11 o 4 18 0 163.28 304.86 191.47 o 6 18 0 64.04 -79.65 294.82 o -25 1 1 180.53 2530.65 500.94 o -23 1 1 1.89 -74.71 263.45 o -21 1 1 4835.35 4568.02 320.88 o -19 1 1 6357.91 6335.94 221.76 o -17 1 1 593.23 520.29 122.63 o -15 1 1 3516.36 3517.23 169.53 o -13 1 1 649.88 666.59 83.83 o -11 1 1 54704.16 54760.22 660.40 o -9 1 1 112889.80 111223.48 1275.53 o -7 1 1 50336.50 56487.93 663.75 o -5 1 1 36340.66 38865.01 649.87 o 3 1 1 44993.96 45495.88 552.00 o 5 1 1 20688.85 21164.20 197.47 o 7 1 1 14572.42 16159.79 175.00 o 9 1 1 66236.40 66502.57 624.53 o 11 1 1 69763.21 69332.94 660.27 o 13 1 1 4766.71 5173.73 182.29 o 15 1 1 596.83 641.34 118.03 o 17 1 1 17.15 -41.65 172.46 o 19 1 1 4993.68 5283.43 233.90 o 21 1 1 3613.88 3881.56 328.70 o 23 1 1 52.88 -91.10 297.72 o -24 2 1 2337.74 3713.46 916.53 o -22 2 1 867.46 1272.32 319.13 o -20 2 1 566.18 827.57 217.80 o -18 2 1 6046.88 6301.49 426.03 o -16 2 1 138.95 430.33 244.86 o -14 2 1 12625.09 12845.31 311.69 o -12 2 1 2671.15 2684.49 170.07 o -10 2 1 592.13 665.68 108.95 o -8 2 1 70214.43 68464.55 814.08 o -6 2 1 1040.57 1159.47 79.22 o -4 2 1 60344.59 62856.17 611.52 o -2 2 1 104185.05 104483.62 1453.90 o 0 2 1 6827.91 6969.32 169.46 o 2 2 1 67457.52 73915.02 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102.22 o 8 6 1 14796.59 14120.99 307.07 o 10 6 1 6594.72 6674.59 316.26 o 12 6 1 994.94 884.39 206.33 o 14 6 1 2627.59 3030.17 263.35 o 16 6 1 1007.44 1089.69 214.24 o 18 6 1 5625.66 4883.21 435.55 o 20 6 1 265.90 485.99 273.73 o 22 6 1 909.57 937.37 256.51 o -23 7 1 1524.52 2086.39 580.71 o -21 7 1 4966.90 4987.09 556.59 o -19 7 1 1884.33 2327.01 306.95 o -17 7 1 992.78 1229.26 471.25 o -15 7 1 23.11 -103.60 145.29 o -13 7 1 4330.40 4346.77 357.22 o -11 7 1 37473.11 36850.56 582.48 o -9 7 1 10109.97 9959.92 176.76 o -7 7 1 4527.04 4854.53 124.38 o -5 7 1 2825.48 3696.85 104.91 o -3 7 1 12503.92 11881.16 151.92 o -1 7 1 5706.64 4890.46 115.88 o 1 7 1 31148.58 27501.78 300.31 o 3 7 1 23071.18 23523.83 291.16 o 5 7 1 17745.35 18888.03 253.21 o 7 7 1 7334.86 7684.54 182.44 o 9 7 1 8662.41 8162.37 166.90 o 11 7 1 12986.29 12192.21 653.07 o 13 7 1 2779.73 2985.66 337.93 o 15 7 1 814.90 1190.98 218.50 o 17 7 1 1166.84 1202.59 229.00 o 19 7 1 2018.38 1919.55 318.79 o 21 7 1 691.97 1596.88 508.36 o -22 8 1 90.53 185.53 408.17 o -20 8 1 301.56 24.13 319.03 o -18 8 1 53.12 -125.59 245.59 o -16 8 1 4671.61 4304.19 294.91 o -14 8 1 565.10 929.10 161.35 o -12 8 1 2037.18 2022.98 185.34 o -10 8 1 6083.76 6485.48 165.48 o -8 8 1 272.27 252.84 77.10 o -6 8 1 3858.05 3478.48 117.77 o -4 8 1 15.19 31.51 59.35 o -2 8 1 1414.24 1821.58 92.45 o 0 8 1 2231.30 2590.42 95.64 o 2 8 1 1892.38 2125.93 95.17 o 4 8 1 4859.46 4678.46 136.40 o 6 8 1 4547.57 4670.60 141.97 o 8 8 1 1112.37 1118.34 92.27 o 10 8 1 2192.60 2224.77 120.71 o 12 8 1 37.51 91.23 211.22 o 14 8 1 685.86 399.39 323.28 o 16 8 1 1260.87 1190.58 234.22 o 18 8 1 1386.51 709.27 353.47 o 20 8 1 144.21 517.63 304.36 o -21 9 1 3516.17 4456.87 457.85 o -19 9 1 1060.53 1714.94 338.44 o -17 9 1 108.77 325.37 262.90 o -15 9 1 1569.07 1471.64 158.73 o -13 9 1 4009.54 3841.98 236.42 o -11 9 1 29214.81 28779.13 442.52 o -9 9 1 16109.43 14726.60 275.89 o -7 9 1 49.19 66.04 75.57 o -5 9 1 3334.23 3147.63 116.86 o -3 9 1 11925.47 11451.83 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