#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:58:03 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199064 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020763.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_2020763 _cell_angle_alpha 90.000 _cell_angle_beta 109.100 _cell_angle_gamma 90.000 _cell_length_a 18.7332 _cell_length_b 8.2315 _cell_length_c 15.7876 _exptl_crystal_F_000 1188.00 _reflns_d_resolution_high 0.7688 _cod_data_source_file ku32013sup4.hkl _cod_data_source_block 3 _shelx_title ' 3 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.29 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2 0 0 19155.16 17203.46 254.20 o 4 0 0 51.97 68.62 9.19 o 6 0 0 35647.98 35925.83 545.80 o 8 0 0 12539.65 13023.04 302.22 o 10 0 0 7422.31 8254.34 160.75 o 12 0 0 20786.18 22729.08 474.28 o 14 0 0 2147.77 1916.20 51.67 o 16 0 0 38.81 72.31 13.53 o 18 0 0 5448.87 5230.59 123.33 o 20 0 0 1515.09 1523.96 49.46 o 22 0 0 181.89 186.68 47.97 o 1 1 0 15762.86 15404.23 143.19 o 3 1 0 32188.82 33872.13 316.21 o 5 1 0 971.86 1162.90 12.87 o 7 1 0 8099.33 8129.61 92.70 o 9 1 0 22032.76 23756.01 299.80 o 11 1 0 289.96 201.11 17.21 o 13 1 0 1123.49 1129.64 24.99 o 15 1 0 884.47 1021.17 21.97 o 17 1 0 94.32 99.95 8.70 o 19 1 0 957.71 1111.51 28.11 o 21 1 0 2452.59 2376.11 48.53 o 0 2 0 60504.91 62602.61 892.14 o 2 2 0 35357.16 37280.02 346.71 o 4 2 0 42182.05 42204.33 394.22 o 6 2 0 1296.88 1041.33 13.82 o 8 2 0 87.23 47.31 3.47 o 10 2 0 1201.39 1186.18 17.78 o 12 2 0 2995.14 3140.27 43.43 o 14 2 0 333.14 354.55 11.29 o 16 2 0 1769.41 1822.10 35.42 o 18 2 0 1137.57 1192.63 29.02 o 20 2 0 148.16 143.72 13.51 o 22 2 0 29.12 49.82 12.19 o 1 3 0 2807.58 2835.32 27.96 o 3 3 0 9910.50 11503.29 107.19 o 5 3 0 513.72 656.45 9.22 o 7 3 0 1564.27 1460.22 17.84 o 9 3 0 537.74 528.54 11.95 o 11 3 0 2457.64 2583.15 40.26 o 13 3 0 1.68 0.00 7.47 o 15 3 0 179.56 220.82 13.39 o 17 3 0 419.84 366.62 16.87 o 19 3 0 98.68 109.95 12.76 o 21 3 0 185.34 238.80 19.24 o 0 4 0 711.03 624.22 12.49 o 2 4 0 1884.77 2077.64 20.84 o 4 4 0 6431.27 5612.72 54.24 o 6 4 0 2284.63 2549.55 30.07 o 8 4 0 28.76 41.09 4.32 o 10 4 0 4393.16 4534.66 65.28 o 12 4 0 868.41 897.90 20.05 o 14 4 0 139.57 127.72 11.08 o 16 4 0 1514.82 1764.42 37.44 o 18 4 0 27.89 33.93 10.73 o 20 4 0 88.03 97.50 13.22 o 1 5 0 3269.81 3197.09 36.53 o 3 5 0 2885.69 3068.99 33.44 o 5 5 0 24.98 13.82 4.19 o 7 5 0 2232.68 2135.98 31.11 o 9 5 0 1792.98 1727.75 24.84 o 11 5 0 5335.37 5500.62 88.10 o 13 5 0 276.47 303.28 14.79 o 15 5 0 5.98 10.56 13.20 o 17 5 0 959.38 932.24 26.88 o 19 5 0 597.91 684.41 29.38 o 0 6 0 106.21 64.34 7.35 o 2 6 0 3037.38 3394.26 42.26 o 4 6 0 2739.33 2698.21 35.04 o 6 6 0 11.35 11.68 5.76 o 8 6 0 4162.12 4441.74 59.42 o 10 6 0 7331.34 7497.00 96.27 o 12 6 0 180.09 163.39 12.14 o 14 6 0 161.61 156.08 12.71 o 16 6 0 1010.72 1064.29 28.65 o 18 6 0 366.53 343.12 18.82 o 1 7 0 1022.32 1091.77 20.10 o 3 7 0 37.91 45.72 7.55 o 5 7 0 2.52 2.13 5.98 o 7 7 0 11.67 16.53 6.67 o 9 7 0 694.92 595.38 19.72 o 11 7 0 1237.89 1252.81 23.86 o 13 7 0 16.92 25.95 9.78 o 15 7 0 11.66 3.97 9.73 o 17 7 0 390.96 353.18 21.73 o 0 8 0 941.79 1037.55 28.96 o 2 8 0 83.12 96.45 8.18 o 4 8 0 157.77 157.96 11.45 o 6 8 0 1179.49 1171.87 22.69 o 8 8 0 16.95 10.97 7.11 o 10 8 0 145.81 162.41 8.82 o 12 8 0 62.45 74.45 11.19 o 14 8 0 179.07 171.75 29.28 o 1 9 0 45.19 48.74 8.54 o 3 9 0 69.84 71.63 8.45 o 5 9 0 101.57 94.57 8.96 o 7 9 0 462.54 460.57 16.38 o 9 9 0 2.74 5.37 9.51 o 11 9 0 65.04 71.33 15.80 o 0 10 0 47.47 35.41 14.89 o 2 10 0 12.56 21.31 16.75 o 4 10 0 12.60 22.21 25.53 o 6 10 0 120.21 125.78 43.04 o 8 10 0 200.27 185.41 34.07 o -23 1 1 52.49 38.93 11.56 o -21 1 1 196.71 199.15 14.59 o -19 1 1 27.04 36.83 10.11 o -17 1 1 132.66 139.58 11.75 o -15 1 1 97.20 120.85 9.10 o -13 1 1 148.95 157.86 8.88 o -11 1 1 4652.42 4640.74 59.91 o -9 1 1 897.87 758.92 11.22 o -7 1 1 984.17 1278.15 15.34 o -5 1 1 2342.40 2267.82 23.84 o -3 1 1 25104.85 24680.06 229.97 o -1 1 1 7060.62 8081.70 72.21 o 1 1 1 9292.12 9248.46 90.76 o 3 1 1 226.49 165.38 3.60 o 5 1 1 341.56 386.99 6.68 o 7 1 1 105.15 52.33 3.65 o 9 1 1 1907.58 1871.39 24.48 o 11 1 1 901.29 865.62 20.28 o 13 1 1 11.55 6.17 7.15 o 15 1 1 841.13 798.62 18.97 o 17 1 1 232.21 233.07 11.64 o 19 1 1 562.62 637.77 25.89 o 21 1 1 324.12 283.57 16.52 o -22 2 1 138.23 136.66 13.66 o -20 2 1 1425.38 1293.04 31.48 o -18 2 1 744.10 770.60 26.27 o -16 2 1 26.84 14.01 5.75 o -14 2 1 1316.79 1187.69 22.86 o -12 2 1 1964.98 2104.08 30.70 o -10 2 1 3248.17 3430.62 42.02 o -8 2 1 10223.34 9933.20 98.77 o -6 2 1 10062.63 9362.59 87.88 o -4 2 1 7987.68 9675.15 94.95 o -2 2 1 59451.26 60145.78 556.38 o 0 2 1 21231.33 21490.07 189.74 o 2 2 1 3551.30 3630.28 34.74 o 4 2 1 2118.44 2675.36 25.56 o 6 2 1 6997.08 6646.63 75.96 o 8 2 1 12328.13 13643.75 128.58 o 10 2 1 1637.87 1689.95 25.55 o 12 2 1 2831.89 2621.61 37.51 o 14 2 1 13.34 16.91 5.76 o 16 2 1 260.68 339.63 12.83 o 18 2 1 1524.96 1276.52 30.71 o 20 2 1 618.49 695.45 23.86 o 22 2 1 450.31 494.61 22.18 o -21 3 1 1196.30 1186.97 36.37 o -19 3 1 443.11 599.45 25.49 o -17 3 1 735.49 662.45 25.00 o -15 3 1 1216.62 1136.09 31.04 o -13 3 1 655.30 704.41 28.62 o -11 3 1 11655.87 11472.58 154.55 o -9 3 1 4755.38 4328.84 55.89 o -7 3 1 306.13 479.71 7.27 o -5 3 1 1495.29 1108.64 12.95 o -3 3 1 28454.56 27780.87 256.17 o -1 3 1 6264.46 7888.56 73.92 o 1 3 1 17366.69 16901.80 156.19 o 3 3 1 4093.85 3539.32 34.68 o 5 3 1 1583.80 1974.40 20.00 o 7 3 1 5363.55 5041.20 55.47 o 9 3 1 6711.10 6415.03 88.70 o 11 3 1 1328.54 1201.54 25.55 o 13 3 1 196.00 235.21 11.28 o 15 3 1 1715.48 1637.89 34.74 o 17 3 1 385.05 398.68 20.45 o 19 3 1 1696.50 1652.84 43.10 o 21 3 1 677.98 647.97 28.98 o -20 4 1 1079.68 991.94 28.31 o -18 4 1 535.70 571.34 21.04 o -16 4 1 4.35 0.65 8.55 o -14 4 1 1382.37 1291.79 30.16 o -12 4 1 6609.07 6887.88 96.65 o -10 4 1 1062.29 1204.63 22.37 o -8 4 1 1709.77 1424.04 18.85 o -6 4 1 32.88 9.32 3.79 o -4 4 1 3608.25 3239.66 36.64 o -2 4 1 13955.12 13332.90 118.59 o 0 4 1 18470.00 19678.73 173.70 o 2 4 1 175.86 186.05 6.31 o 4 4 1 747.65 651.18 9.37 o 6 4 1 7745.60 7141.71 72.95 o 8 4 1 1009.47 1201.04 18.35 o 10 4 1 3790.04 4083.58 59.91 o 12 4 1 2451.60 2506.12 52.44 o 14 4 1 4.56 0.00 7.81 o 16 4 1 795.84 789.57 23.83 o 18 4 1 1504.97 1443.28 34.61 o 20 4 1 158.23 155.39 14.62 o -19 5 1 35.43 38.50 11.63 o -17 5 1 11.50 19.20 10.09 o -15 5 1 243.13 210.10 13.86 o -13 5 1 316.70 299.45 23.54 o -11 5 1 435.63 388.03 12.72 o -9 5 1 1531.35 1568.21 22.92 o -7 5 1 985.44 869.80 20.87 o -5 5 1 415.66 488.63 9.82 o -3 5 1 215.24 208.00 7.26 o -1 5 1 827.92 680.23 11.21 o 1 5 1 513.58 394.13 8.03 o 3 5 1 326.77 287.54 8.22 o 5 5 1 1775.16 1514.30 22.03 o 7 5 1 3353.37 3628.14 45.27 o 9 5 1 1836.02 1866.17 28.40 o 11 5 1 1.47 14.48 10.22 o 13 5 1 193.03 196.45 14.90 o 15 5 1 94.09 109.60 11.81 o 17 5 1 64.43 41.80 11.47 o 19 5 1 278.66 275.72 17.75 o -18 6 1 12.80 26.04 10.99 o -16 6 1 644.68 618.56 21.94 o -14 6 1 192.33 199.57 21.23 o -12 6 1 95.88 117.31 10.95 o -10 6 1 2495.45 2568.81 37.67 o -8 6 1 317.39 347.27 12.74 o -6 6 1 214.00 197.58 8.86 o -4 6 1 7987.48 8024.03 86.86 o -2 6 1 51.33 83.05 5.87 o 0 6 1 18.75 15.53 4.76 o 2 6 1 4567.65 4410.69 49.85 o 4 6 1 1003.11 1067.41 17.55 o 6 6 1 42.60 35.54 6.48 o 8 6 1 4286.90 4429.53 59.48 o 10 6 1 108.50 118.01 8.38 o 12 6 1 2.80 2.80 8.38 o 14 6 1 1183.55 1199.07 33.13 o 16 6 1 130.80 151.46 13.62 o 18 6 1 9.48 11.31 10.72 o -17 7 1 300.05 286.23 20.28 o -15 7 1 120.07 168.25 13.96 o -13 7 1 1998.75 2048.42 41.45 o -11 7 1 682.97 623.40 15.29 o -9 7 1 58.63 52.58 6.14 o -7 7 1 1579.91 1637.32 27.11 o -5 7 1 826.42 783.91 16.83 o -3 7 1 606.59 618.19 14.46 o 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25.04 o -8 10 1 81.07 92.36 18.99 o -6 10 1 141.38 91.31 13.97 o -4 10 1 468.23 415.42 19.37 o -2 10 1 0.76 0.00 9.71 o 0 10 1 51.19 46.54 12.92 o 2 10 1 128.75 93.22 33.18 o 4 10 1 39.26 43.32 16.34 o 6 10 1 145.54 145.49 20.54 o -22 0 2 170.14 206.13 21.18 o -20 0 2 1021.40 945.53 37.72 o -18 0 2 18.54 24.69 13.62 o -16 0 2 34.44 39.46 12.68 o -14 0 2 11990.80 12744.67 271.70 o -12 0 2 3798.60 3666.66 84.65 o -10 0 2 2448.25 2480.36 71.06 o -8 0 2 34107.12 33620.23 878.05 o -6 0 2 5731.50 4241.96 77.01 o -4 0 2 26090.61 25003.87 330.27 o 0 0 2 3100.27 1906.13 25.70 o 2 0 2 42176.04 39752.39 824.31 o 4 0 2 87788.05 86599.45 1268.39 o 6 0 2 3765.69 2654.09 42.70 o 8 0 2 22.97 39.12 6.04 o 10 0 2 5167.52 5565.01 123.33 o 12 0 2 3447.33 2770.37 68.16 o 14 0 2 188.40 186.67 16.49 o 16 0 2 4213.17 4386.11 104.94 o 18 0 2 4402.76 4174.19 102.72 o 20 0 2 984.77 1056.04 41.16 o 22 0 2 888.66 879.81 40.23 o -23 1 2 949.95 860.63 27.33 o -21 1 2 478.47 587.41 22.05 o -19 1 2 54.82 70.38 17.47 o 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22511.99 24033.51 223.30 o 6 2 2 1466.29 1335.63 15.33 o 8 2 2 109.10 57.75 4.80 o 10 2 2 5601.90 6349.14 81.13 o 12 2 2 2441.53 2273.67 33.85 o 14 2 2 1431.57 1436.46 27.03 o 16 2 2 423.57 464.61 15.00 o 18 2 2 448.51 485.74 19.93 o 20 2 2 64.73 62.86 11.70 o -21 3 2 2.49 9.87 12.17 o -19 3 2 481.12 528.29 23.63 o -17 3 2 125.94 120.84 13.96 o -15 3 2 278.53 308.88 16.05 o -13 3 2 2739.25 2625.85 47.41 o -11 3 2 91.39 109.59 6.77 o -9 3 2 1010.59 925.48 14.90 o -7 3 2 5697.29 5414.03 52.40 o -5 3 2 5218.26 6574.39 62.41 o -3 3 2 18113.11 18373.46 161.88 o -1 3 2 1315.18 1489.18 15.01 o 1 3 2 63.77 139.27 4.24 o 3 3 2 123.14 86.53 4.66 o 5 3 2 2636.27 2495.01 24.67 o 7 3 2 50.69 59.70 4.24 o 9 3 2 1393.32 1568.79 24.34 o 11 3 2 857.29 923.94 22.19 o 13 3 2 504.50 641.83 19.37 o 15 3 2 944.78 898.36 24.98 o 17 3 2 447.36 500.85 20.19 o 19 3 2 59.10 60.96 12.30 o 21 3 2 355.27 353.24 23.12 o -20 4 2 5.36 15.16 10.24 o -18 4 2 713.96 746.02 23.48 o -16 4 2 2612.28 2502.85 47.29 o -14 4 2 68.68 47.74 8.95 o -12 4 2 7475.75 7721.77 109.33 o -10 4 2 7642.39 8064.25 93.25 o -8 4 2 355.10 388.98 8.18 o -6 4 2 22356.57 23570.11 230.12 o -4 4 2 4274.00 4810.77 44.63 o -2 4 2 698.21 901.02 11.22 o 0 4 2 5004.33 4449.73 41.24 o 2 4 2 18688.72 19762.11 183.15 o 4 4 2 483.05 505.42 8.76 o 6 4 2 1742.88 1918.92 24.00 o 8 4 2 6851.61 7182.97 84.03 o 10 4 2 50.52 77.74 8.01 o 12 4 2 9.40 4.32 7.73 o 14 4 2 3837.68 4133.80 70.39 o 16 4 2 356.74 377.85 17.79 o 18 4 2 203.34 182.10 14.62 o 20 4 2 1006.12 1039.90 30.34 o -19 5 2 814.43 803.01 25.25 o -17 5 2 63.76 46.29 10.37 o -15 5 2 626.14 739.19 24.94 o -13 5 2 2546.39 2529.49 47.89 o -11 5 2 228.26 217.84 9.67 o -9 5 2 343.02 306.39 8.02 o -7 5 2 1041.77 1098.89 17.29 o -5 5 2 2830.27 2925.72 34.10 o -3 5 2 7281.39 7368.06 79.06 o -1 5 2 161.39 104.64 4.71 o 1 5 2 1799.28 2170.99 24.76 o 3 5 2 1306.90 1201.24 18.53 o 5 5 2 2242.54 2288.59 32.56 o 7 5 2 196.99 195.86 7.69 o 9 5 2 2593.58 2668.68 45.84 o 11 5 2 1401.19 1531.76 31.60 o 13 5 2 34.85 40.60 9.70 o 15 5 2 1363.26 1303.38 31.11 o 17 5 2 782.61 773.92 26.16 o 19 5 2 17.63 0.00 10.09 o -18 6 2 384.88 449.87 33.67 o -16 6 2 484.92 488.72 19.81 o -14 6 2 17.10 42.41 9.75 o -12 6 2 292.99 297.89 12.82 o -10 6 2 52.36 102.91 6.48 o -8 6 2 1149.45 1334.98 21.15 o -6 6 2 665.39 677.09 12.73 o -4 6 2 2524.74 2701.24 34.78 o -2 6 2 30.18 51.56 5.29 o 0 6 2 660.98 531.04 11.41 o 2 6 2 3200.30 3223.16 37.83 o 4 6 2 203.62 250.67 9.66 o 6 6 2 496.72 566.28 14.06 o 8 6 2 4079.78 3987.56 59.42 o 10 6 2 451.80 447.06 14.32 o 12 6 2 146.13 119.79 11.17 o 14 6 2 1066.09 1006.66 26.76 o 16 6 2 62.38 57.67 13.38 o 18 6 2 42.91 36.77 12.09 o -17 7 2 25.57 3.26 12.81 o -15 7 2 64.11 71.49 13.78 o -13 7 2 405.56 421.53 15.97 o -11 7 2 285.30 227.89 9.44 o -9 7 2 51.08 74.16 7.53 o -7 7 2 106.02 159.20 8.76 o -5 7 2 13.86 0.00 5.86 o -3 7 2 121.72 139.31 8.12 o -1 7 2 919.16 847.95 18.30 o 1 7 2 104.63 102.77 7.66 o 3 7 2 1084.02 1058.93 19.94 o 5 7 2 515.15 498.99 13.77 o 7 7 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