#------------------------------------------------------------------------------ #$Date: 2018-10-25 05:40:06 +0300 (Thu, 25 Oct 2018) $ #$Revision: 211615 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/12/2021291.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_2021291 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.0018 _cell_length_b 11.7602 _cell_length_c 16.4210 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file yf314912sup13.hkl _cod_data_source_block 12 _shelx_title ' clo4_130' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.07 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, 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 13693.21 15594.71 454.37 o 6 0 0 8911.22 9286.07 214.79 o 8 0 0 4313.80 4993.50 157.80 o 1 1 0 1869.83 1813.69 71.49 o 2 1 0 21.62 33.22 9.81 o 3 1 0 2067.44 2415.52 79.78 o 4 1 0 887.52 1332.46 131.09 o 5 1 0 552.89 774.76 114.88 o 6 1 0 146.92 130.90 28.83 o 7 1 0 2.00 6.01 9.63 o 8 1 0 150.44 171.75 21.82 o 9 1 0 24.08 9.33 15.33 o 0 2 0 9488.91 8922.92 161.26 o 1 2 0 3734.28 3722.71 122.34 o 2 2 0 3986.60 4027.68 156.28 o 3 2 0 1829.68 2038.20 142.95 o 4 2 0 495.75 523.53 86.69 o 5 2 0 82.59 153.22 52.60 o 6 2 0 12.47 0.00 25.79 o 7 2 0 526.31 666.78 64.56 o 8 2 0 47.58 46.24 19.80 o 9 2 0 21.64 34.10 20.60 o 1 3 0 186.88 213.39 42.83 o 2 3 0 43.38 54.79 25.42 o 3 3 0 624.60 573.09 78.58 o 4 3 0 253.09 313.79 68.63 o 5 3 0 22.07 59.72 33.49 o 6 3 0 55.43 32.44 14.75 o 7 3 0 173.93 361.92 50.18 o 8 3 0 0.10 0.00 11.52 o 9 3 0 2.25 21.26 17.96 o 0 4 0 17.60 58.15 23.39 o 1 4 0 7213.56 6504.32 176.72 o 2 4 0 2116.56 2035.49 127.39 o 3 4 0 1172.65 1024.35 104.80 o 4 4 0 48.63 59.68 34.84 o 5 4 0 932.58 944.60 61.92 o 6 4 0 94.43 144.55 27.85 o 7 4 0 287.40 368.15 50.06 o 8 4 0 2.33 12.72 11.29 o 9 4 0 39.05 43.93 23.31 o 1 5 0 6.75 9.61 11.35 o 2 5 0 1162.20 1428.35 78.61 o 3 5 0 173.76 163.38 31.54 o 4 5 0 415.54 468.12 85.09 o 5 5 0 14.10 1.69 11.68 o 6 5 0 167.10 264.26 36.22 o 7 5 0 352.05 394.39 41.70 o 8 5 0 21.27 17.12 23.17 o 0 6 0 681.94 622.09 80.49 o 1 6 0 635.85 710.65 69.66 o 2 6 0 641.20 633.31 57.69 o 3 6 0 1151.01 889.02 103.20 o 4 6 0 706.60 865.31 117.81 o 5 6 0 947.43 855.76 101.59 o 6 6 0 1044.22 1241.50 281.76 o 7 6 0 59.88 121.33 41.28 o 8 6 0 125.06 65.18 30.54 o 1 7 0 102.65 87.70 23.14 o 2 7 0 110.13 149.83 46.18 o 3 7 0 40.57 62.12 31.67 o 4 7 0 929.15 1138.92 136.15 o 5 7 0 54.23 76.76 39.69 o 6 7 0 146.88 12.38 20.83 o 7 7 0 22.92 0.00 16.99 o 8 7 0 0.95 0.00 7.15 o 0 8 0 1023.61 1019.97 124.63 o 1 8 0 834.09 971.52 114.40 o 2 8 0 396.97 302.61 28.46 o 3 8 0 14.16 20.54 18.95 o 4 8 0 56.95 75.82 28.57 o 5 8 0 21.04 16.87 21.66 o 6 8 0 85.87 78.30 21.02 o 7 8 0 38.86 5.60 9.07 o 1 9 0 1.06 0.00 5.87 o 2 9 0 35.08 34.97 22.71 o 3 9 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106.60 106.32 15.64 o -7 1 1 184.92 161.83 23.00 o -6 1 1 273.08 339.52 44.15 o -5 1 1 1217.36 1614.79 168.60 o -4 1 1 199.07 212.96 40.69 o -3 1 1 3004.32 3473.05 91.41 o -2 1 1 1349.31 1228.60 43.83 o -1 1 1 616.63 668.30 28.03 o 0 1 1 42.10 33.85 5.89 o 1 1 1 435.68 524.62 19.33 o 2 1 1 1360.49 1311.32 78.40 o 3 1 1 3170.08 4022.75 155.54 o 4 1 1 203.20 188.49 32.99 o 5 1 1 1307.43 1841.92 175.89 o 6 1 1 280.25 290.27 26.57 o 7 1 1 254.73 250.40 27.45 o 8 1 1 110.55 107.72 21.37 o 9 1 1 2.52 3.57 7.11 o -9 2 1 48.31 63.71 26.13 o -8 2 1 265.33 480.19 51.72 o -7 2 1 150.54 228.57 26.56 o -6 2 1 1035.92 1244.57 105.18 o -5 2 1 96.69 133.45 49.75 o -4 2 1 1064.22 1112.72 122.62 o -3 2 1 215.41 247.95 53.14 o -2 2 1 8626.81 9459.75 248.73 o -1 2 1 3805.77 4086.12 107.46 o 0 2 1 1768.27 1969.21 53.45 o 1 2 1 3751.95 4044.57 213.20 o 2 2 1 8895.61 9900.01 229.95 o 3 2 1 257.26 270.24 34.02 o 4 2 1 1075.74 1188.62 76.71 o 5 2 1 111.39 77.57 40.53 o 6 2 1 1016.18 1165.21 91.32 o 7 2 1 176.21 247.82 40.86 o 8 2 1 316.62 518.60 52.26 o 9 2 1 50.77 60.42 13.85 o -9 3 1 61.79 9.79 15.88 o -8 3 1 49.15 68.14 22.48 o -7 3 1 405.92 500.14 57.71 o -6 3 1 214.04 219.46 51.19 o -5 3 1 469.83 446.47 86.93 o -4 3 1 852.91 1013.19 121.69 o -3 3 1 832.99 1041.07 102.77 o -2 3 1 1275.54 1384.82 96.07 o -1 3 1 5076.64 5055.31 153.22 o 0 3 1 2446.06 2346.93 72.98 o 1 3 1 5045.43 4929.59 111.56 o 2 3 1 1262.00 1138.36 80.35 o 3 3 1 998.80 942.77 97.62 o 4 3 1 887.01 937.18 116.24 o 5 3 1 393.74 414.24 85.58 o 6 3 1 181.59 165.06 28.42 o 7 3 1 377.22 435.40 52.79 o 8 3 1 45.91 53.79 18.49 o 9 3 1 54.35 40.06 20.42 o -9 4 1 21.42 19.29 17.42 o -8 4 1 186.19 257.20 53.54 o -7 4 1 73.01 119.96 31.17 o -6 4 1 390.65 584.76 53.18 o -5 4 1 1051.93 1122.26 67.17 o -4 4 1 470.72 584.62 91.51 o -3 4 1 1364.33 1472.93 126.71 o -2 4 1 157.08 179.27 38.89 o -1 4 1 258.82 229.03 28.27 o 0 4 1 2180.25 2030.48 80.04 o 1 4 1 201.37 170.23 15.61 o 2 4 1 119.59 139.22 24.23 o 3 4 1 1295.82 1156.71 111.80 o 4 4 1 433.43 500.34 86.91 o 5 4 1 1018.18 1057.59 174.61 o 6 4 1 387.41 546.43 111.71 o 7 4 1 80.70 138.07 31.09 o 8 4 1 190.51 219.94 28.78 o 9 4 1 24.62 0.61 11.12 o -8 5 1 10.47 20.36 22.04 o -7 5 1 198.76 257.21 42.39 o -6 5 1 300.47 367.04 50.55 o -5 5 1 86.48 105.59 24.24 o -4 5 1 1211.38 1391.47 143.43 o -3 5 1 255.51 230.64 54.46 o -2 5 1 530.84 547.84 50.80 o -1 5 1 285.09 290.00 34.94 o 0 5 1 93.94 122.75 23.52 o 1 5 1 191.30 185.68 23.67 o 2 5 1 505.22 480.91 52.35 o 3 5 1 190.50 205.98 52.91 o 4 5 1 1181.97 1228.13 138.86 o 5 5 1 89.35 86.71 21.10 o 6 5 1 315.13 395.72 50.65 o 7 5 1 177.77 207.10 32.77 o 8 5 1 14.93 19.78 21.17 o -8 6 1 28.87 0.98 15.95 o -7 6 1 316.62 192.59 50.36 o -6 6 1 96.36 105.19 28.87 o -5 6 1 758.42 721.74 66.94 o -4 6 1 34.95 16.59 21.71 o -3 6 1 1522.34 1536.56 95.77 o -2 6 1 226.56 206.90 34.50 o -1 6 1 3702.69 3908.85 139.57 o 0 6 1 2158.13 2141.56 152.79 o 1 6 1 3794.87 3972.14 138.40 o 2 6 1 187.92 174.43 49.28 o 3 6 1 1719.51 1530.60 143.04 o 4 6 1 24.73 42.39 30.76 o 5 6 1 764.34 633.80 72.03 o 6 6 1 105.33 125.37 25.13 o 7 6 1 307.95 355.65 38.16 o 8 6 1 19.48 0.00 17.61 o -8 7 1 11.84 6.69 8.87 o -7 7 1 53.58 81.59 34.15 o -6 7 1 678.24 1116.91 118.45 o -5 7 1 523.70 582.88 85.64 o -3 7 1 491.43 610.70 89.14 o -2 7 1 1796.50 1788.61 104.18 o -1 7 1 242.74 205.52 36.35 o 0 7 1 12.79 15.48 12.33 o 1 7 1 285.51 282.79 41.95 o 2 7 1 1968.64 1901.87 157.85 o 3 7 1 454.55 443.69 80.39 o 4 7 1 1470.21 1160.02 195.01 o 5 7 1 503.85 456.46 78.24 o 6 7 1 608.95 851.07 102.47 o 7 7 1 47.31 20.53 21.15 o 8 7 1 7.76 0.00 7.56 o -7 8 1 13.78 12.08 10.21 o -6 8 1 494.34 462.62 64.25 o -5 8 1 120.49 123.81 35.97 o -4 8 1 751.40 809.82 79.82 o -3 8 1 33.31 23.32 16.41 o -2 8 1 291.56 261.06 28.57 o -1 8 1 246.45 201.48 53.43 o 0 8 1 1150.98 1181.88 93.95 o 1 8 1 237.26 200.63 56.06 o 2 8 1 322.24 297.36 36.59 o 3 8 1 24.07 48.51 17.70 o 4 8 1 671.78 738.84 76.25 o 5 8 1 116.59 81.28 28.38 o 6 8 1 436.25 402.07 57.63 o 7 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119.37 o 1 11 1 373.28 452.16 45.69 o 2 11 1 1864.53 2001.04 139.91 o 3 11 1 18.13 2.46 16.24 o 4 11 1 1376.95 1629.97 111.40 o 5 11 1 7.70 12.41 14.97 o -5 12 1 41.97 31.04 14.32 o -4 12 1 101.26 171.54 32.24 o -3 12 1 58.76 46.09 23.44 o -2 12 1 43.41 19.64 18.09 o -1 12 1 8.01 0.00 16.55 o 0 12 1 185.77 391.73 40.22 o 1 12 1 3.18 10.95 14.10 o 2 12 1 28.91 21.43 20.57 o 3 12 1 39.06 15.39 16.09 o 4 12 1 95.77 160.70 33.09 o 5 12 1 43.36 41.38 14.91 o -3 13 1 110.26 131.55 25.33 o -2 13 1 70.03 104.67 24.58 o -1 13 1 250.35 299.29 43.15 o 0 13 1 68.47 24.54 23.69 o 1 13 1 262.52 264.47 44.86 o 2 13 1 90.39 137.06 31.48 o 3 13 1 114.68 146.65 28.82 o 0 0 2 344.48 423.76 35.58 o 1 0 2 442.78 454.23 29.80 o 2 0 2 4931.84 5082.33 124.87 o 3 0 2 3313.60 4312.77 145.35 o 4 0 2 73.38 49.82 29.10 o 5 0 2 521.74 516.35 151.83 o 6 0 2 0.63 0.32 14.14 o 7 0 2 68.12 33.01 12.65 o 8 0 2 28.44 18.78 8.79 o 9 0 2 20.66 31.33 10.93 o -9 1 2 46.31 83.09 14.40 o -8 1 2 186.08 228.28 22.07 o -7 1 2 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175.58 175.12 25.18 o -9 3 2 127.09 187.69 40.01 o -7 3 2 582.79 814.00 73.85 o -6 3 2 55.11 83.92 38.54 o -5 3 2 689.21 747.39 112.71 o -4 3 2 147.28 172.78 51.34 o -3 3 2 1524.17 1837.18 136.86 o -2 3 2 586.28 559.74 62.54 o -1 3 2 2048.52 2060.13 328.39 o 0 3 2 7445.91 7031.42 148.96 o 1 3 2 2066.22 1868.39 114.27 o 2 3 2 511.59 454.80 32.21 o 3 3 2 1468.05 1528.43 123.15 o 4 3 2 154.26 175.78 53.40 o 5 3 2 651.02 703.34 114.98 o 6 3 2 72.27 80.80 21.60 o 7 3 2 568.89 779.56 56.54 o 8 3 2 66.35 70.00 18.45 o 9 3 2 121.64 227.21 27.32 o -9 4 2 112.60 140.49 33.26 o -7 4 2 214.25 223.19 39.84 o -6 4 2 1155.45 1358.13 81.76 o -5 4 2 53.14 37.72 15.86 o -4 4 2 1556.55 1829.72 160.03 o -3 4 2 519.34 530.33 74.89 o -1 4 2 1147.07 1327.89 65.19 o 0 4 2 6169.70 5573.88 145.51 o 1 4 2 1139.17 829.47 105.03 o 2 4 2 2064.70 2259.84 152.62 o 3 4 2 518.74 565.61 81.06 o 4 4 2 1896.72 2009.34 174.37 o 5 4 2 57.20 37.34 14.68 o 6 4 2 1133.15 1218.14 74.11 o 7 4 2 205.49 216.53 30.47 o 8 4 2 433.64 493.51 41.36 o 9 4 2 108.36 0.00 12.66 o -8 5 2 19.61 42.35 25.64 o -6 5 2 13.34 18.41 16.95 o -5 5 2 252.94 248.74 40.46 o -4 5 2 1315.38 1648.59 154.47 o -3 5 2 600.92 814.58 98.53 o -2 5 2 93.64 105.04 23.55 o -1 5 2 2250.46 2517.12 143.91 o 0 5 2 4.73 42.27 50.07 o 1 5 2 2260.35 2512.54 81.91 o 2 5 2 93.94 121.90 37.78 o 3 5 2 614.27 524.48 85.86 o 4 5 2 1333.71 1284.57 143.69 o 5 5 2 274.05 275.12 34.64 o 6 5 2 11.37 14.69 11.62 o 7 5 2 78.60 42.19 19.68 o 8 5 2 20.87 25.71 17.74 o -8 6 2 20.70 22.18 17.24 o -3 6 2 1378.91 1547.58 100.46 o -2 6 2 333.27 299.26 39.99 o -1 6 2 282.69 255.56 35.17 o 0 6 2 32.10 22.12 13.71 o 1 6 2 328.55 294.18 42.51 o 2 6 2 278.91 244.14 57.47 o 3 6 2 1406.06 1347.71 138.14 o 4 6 2 43.11 38.18 29.79 o 5 6 2 350.78 330.49 51.06 o 6 6 2 6.95 2.71 11.10 o 7 6 2 34.80 42.93 16.55 o 8 6 2 12.14 0.00 16.06 o -8 7 2 32.03 3.39 7.02 o -7 7 2 50.20 3.77 17.77 o -6 7 2 219.01 215.51 57.36 o -3 7 2 41.64 88.24 25.14 o -2 7 2 185.52 219.55 55.61 o -1 7 2 738.62 807.28 106.90 o 0 7 2 947.00 1025.16 66.28 o 1 7 2 724.51 713.44 103.28 o 2 7 2 166.35 171.68 50.79 o 3 7 2 36.16 28.24 14.35 o 4 7 2 290.22 260.45 31.55 o 5 7 2 119.11 153.93 99.54 o 6 7 2 222.50 214.61 32.70 o 7 7 2 46.27 0.00 15.88 o 8 7 2 24.98 7.39 8.83 o -7 8 2 168.54 153.13 31.39 o -6 8 2 15.47 0.00 16.58 o -5 8 2 1518.18 1688.93 116.62 o -4 8 2 48.60 1.42 15.02 o -3 8 2 2782.94 2714.72 211.74 o -2 8 2 176.41 160.69 21.13 o -1 8 2 1362.72 1514.22 153.06 o 0 8 2 2.27 0.00 13.95 o 1 8 2 1371.51 1470.31 154.90 o 2 8 2 174.53 159.20 27.33 o 3 8 2 2776.49 2610.08 112.05 o 4 8 2 42.95 63.79 20.68 o 5 8 2 1667.14 1656.99 116.76 o 6 8 2 12.79 0.00 14.04 o 7 8 2 177.00 180.15 33.46 o -7 9 2 14.22 14.11 11.92 o -6 9 2 488.28 540.93 58.42 o -5 9 2 168.32 207.80 41.50 o -4 9 2 369.45 420.96 57.99 o -3 9 2 131.54 145.79 32.42 o -2 9 2 620.07 720.02 97.10 o -1 9 2 16.60 4.27 6.87 o 0 9 2 66.99 155.18 23.27 o 1 9 2 15.93 14.96 13.22 o 2 9 2 655.40 740.76 61.81 o 3 9 2 120.95 116.46 32.30 o 4 9 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