#------------------------------------------------------------------------------ #$Date: 2022-10-01 05:02:04 +0300 (Sat, 01 Oct 2022) $ #$Revision: 278296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244187.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_2244187 _cell_angle_alpha 90.000 _cell_angle_beta 108.021 _cell_angle_gamma 90.000 _cell_length_a 13.9452 _cell_length_b 18.9742 _cell_length_c 7.0651 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7395 _cod_data_source_file zl50233sup4.hkl _cod_data_source_block 3 _shelx_title ' ot319a_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.02 _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 2 0 0 15860.37 16073.89 382.49 o 4 0 0 78255.91 80493.15 1093.09 o 6 0 0 6239.05 6008.29 92.27 o 8 0 0 30206.26 29982.74 321.93 o 10 0 0 3394.24 3290.25 77.43 o 12 0 0 35.14 22.38 38.25 o 14 0 0 209.17 209.31 29.33 o 16 0 0 3299.24 3600.01 103.83 o 1 1 0 23670.42 25908.65 747.44 o 3 1 0 7098.72 6921.33 174.85 o 5 1 0 313.98 323.13 10.48 o 7 1 0 4193.86 3860.24 60.66 o 9 1 0 9074.01 9037.49 169.86 o 11 1 0 318.01 351.06 24.06 o 13 1 0 24.68 21.72 14.46 o 15 1 0 1436.58 1365.68 44.66 o 17 1 0 818.32 882.35 39.78 o 0 2 0 4818.99 5147.78 127.86 o 2 2 0 130.27 107.10 13.11 o 4 2 0 212.18 276.99 8.80 o 6 2 0 87.58 103.89 5.42 o 8 2 0 4034.04 3614.10 42.63 o 10 2 0 299.86 278.42 14.58 o 12 2 0 987.84 973.74 31.91 o 14 2 0 76.48 71.50 17.56 o 16 2 0 569.52 573.05 31.91 o 1 3 0 4426.51 4433.36 66.01 o 3 3 0 26011.31 27464.92 659.59 o 5 3 0 547.03 537.37 9.49 o 7 3 0 923.32 1086.44 18.67 o 9 3 0 469.24 447.27 14.98 o 11 3 0 1510.39 1536.92 33.39 o 13 3 0 1187.83 1167.94 39.91 o 15 3 0 211.62 208.63 22.81 o 17 3 0 2.24 -10.00 21.97 o 0 4 0 19005.06 19879.89 478.66 o 2 4 0 11760.20 11775.01 128.80 o 4 4 0 5911.94 5874.63 57.21 o 6 4 0 4841.74 4819.12 49.76 o 8 4 0 3763.03 3669.04 45.24 o 10 4 0 3362.62 3310.05 50.57 o 12 4 0 2341.13 2322.91 49.69 o 14 4 0 814.38 749.17 38.49 o 16 4 0 405.86 395.02 28.52 o 1 5 0 7150.01 7265.98 84.08 o 3 5 0 2762.46 2760.26 33.50 o 5 5 0 5173.51 5336.83 53.73 o 7 5 0 7611.04 7247.97 67.58 o 9 5 0 7872.44 7604.40 115.18 o 11 5 0 3064.53 3062.70 50.12 o 13 5 0 104.66 113.90 17.15 o 15 5 0 214.80 191.66 22.70 o 17 5 0 1036.64 1022.92 48.90 o 0 6 0 7194.90 7346.86 107.13 o 2 6 0 70.59 58.56 4.12 o 4 6 0 1458.32 1521.43 18.20 o 6 6 0 4166.22 4172.15 41.28 o 8 6 0 10600.78 10575.15 103.56 o 10 6 0 196.16 177.00 13.47 o 12 6 0 549.00 507.20 25.89 o 14 6 0 375.43 389.20 29.50 o 16 6 0 777.04 735.18 40.10 o 1 7 0 411.08 434.25 10.49 o 3 7 0 5668.26 5799.77 54.11 o 5 7 0 2552.18 2484.07 25.64 o 7 7 0 734.65 761.85 14.51 o 9 7 0 94.97 100.87 8.58 o 11 7 0 2587.46 2573.27 45.88 o 13 7 0 144.19 120.19 18.94 o 15 7 0 229.89 195.28 40.36 o 17 7 0 6.52 -22.96 30.95 o 0 8 0 1111.17 1078.17 40.01 o 2 8 0 1235.93 1132.14 16.25 o 4 8 0 13427.31 12725.57 112.76 o 6 8 0 12079.87 12483.13 110.85 o 8 8 0 2019.48 2186.90 40.47 o 10 8 0 421.10 360.78 14.13 o 12 8 0 2884.64 2965.30 59.30 o 14 8 0 1570.85 1631.51 83.44 o 16 8 0 7.58 -11.37 30.46 o 1 9 0 1185.05 1232.56 19.59 o 3 9 0 10781.72 10339.22 99.14 o 5 9 0 11013.61 10886.37 87.67 o 7 9 0 2801.04 2840.08 33.33 o 9 9 0 1873.24 1814.59 30.96 o 11 9 0 3413.51 3546.67 64.95 o 13 9 0 1654.59 1750.72 53.69 o 15 9 0 116.18 53.55 36.06 o 0 10 0 16.87 27.03 7.55 o 2 10 0 4005.85 3862.99 42.04 o 4 10 0 14560.63 14342.91 135.85 o 6 10 0 588.08 533.40 14.06 o 8 10 0 1268.53 1250.23 24.96 o 10 10 0 1891.34 1930.91 34.54 o 12 10 0 4269.65 4379.53 77.57 o 14 10 0 27.49 -3.22 27.79 o 16 10 0 31.70 -1.33 33.97 o 1 11 0 2.94 11.32 4.41 o 3 11 0 1489.23 1481.58 30.99 o 5 11 0 150.39 146.57 8.55 o 7 11 0 1673.29 1659.96 25.19 o 9 11 0 1428.21 1483.29 29.34 o 11 11 0 139.64 116.26 15.49 o 13 11 0 715.57 702.87 42.77 o 15 11 0 18.70 -21.24 30.65 o 0 12 0 9267.64 9029.83 137.53 o 2 12 0 1111.34 1064.00 18.22 o 4 12 0 8.48 2.05 6.68 o 6 12 0 2933.51 2874.92 34.21 o 8 12 0 3877.38 3735.76 50.17 o 10 12 0 887.09 889.54 27.53 o 12 12 0 25.62 7.71 20.09 o 14 12 0 52.87 52.02 52.46 o 1 13 0 5659.60 5557.84 64.87 o 3 13 0 8329.50 8001.47 81.75 o 5 13 0 1456.01 1375.26 23.50 o 7 13 0 830.88 818.26 21.08 o 9 13 0 2677.84 2772.80 43.07 o 11 13 0 1063.63 1067.48 36.29 o 13 13 0 543.70 475.76 37.07 o 15 13 0 817.44 848.48 57.89 o 0 14 0 8778.86 8597.06 134.81 o 2 14 0 5355.61 5182.10 65.49 o 4 14 0 1180.62 1103.68 34.70 o 6 14 0 247.75 239.35 11.24 o 8 14 0 768.51 770.68 23.77 o 10 14 0 1720.53 1782.97 41.32 o 12 14 0 971.70 1000.80 90.96 o 14 14 0 153.96 135.51 36.32 o 1 15 0 2382.84 2244.98 35.00 o 3 15 0 455.51 434.63 16.68 o 5 15 0 27.73 7.57 9.32 o 7 15 0 634.90 624.14 21.86 o 9 15 0 31.86 22.55 13.29 o 11 15 0 316.25 321.44 25.70 o 13 15 0 93.98 100.50 32.78 o 0 16 0 25715.67 24588.29 353.94 o 2 16 0 837.53 822.56 23.05 o 4 16 0 6034.57 5847.27 71.77 o 6 16 0 301.24 254.83 13.52 o 8 16 0 4233.47 4407.27 67.90 o 10 16 0 111.94 97.72 20.06 o 12 16 0 319.76 296.64 48.08 o 14 16 0 9.25 -41.53 42.62 o 1 17 0 12930.99 12394.87 135.22 o 3 17 0 11.49 4.98 9.99 o 5 17 0 111.92 96.40 13.47 o 7 17 0 3170.63 3072.90 53.50 o 9 17 0 3256.58 3414.40 93.16 o 11 17 0 194.68 218.05 32.99 o 13 17 0 15.25 33.09 32.78 o 0 18 0 4207.56 4154.15 98.48 o 2 18 0 2879.57 2779.35 44.05 o 4 18 0 134.04 104.68 13.02 o 6 18 0 327.72 281.83 21.18 o 8 18 0 5334.73 5390.89 107.05 o 10 18 0 1822.46 1829.06 71.45 o 12 18 0 51.55 74.31 48.08 o 1 19 0 1541.81 1575.57 40.55 o 3 19 0 228.98 217.39 15.51 o 5 19 0 40.38 0.84 12.09 o 7 19 0 2846.47 2773.07 81.84 o 9 19 0 1449.07 1402.71 85.79 o 11 19 0 1.69 -3.03 31.15 o 0 20 0 210.56 194.56 22.36 o 2 20 0 198.69 164.24 15.47 o 4 20 0 931.83 860.04 28.72 o 6 20 0 16.00 -14.56 21.25 o 8 20 0 436.00 433.43 40.52 o 10 20 0 4.78 -7.51 30.46 o 1 21 0 280.67 262.40 18.30 o 3 21 0 1197.36 1200.99 49.44 o 5 21 0 1191.81 1165.36 45.27 o 7 21 0 136.58 97.26 30.14 o 9 21 0 385.07 378.60 66.12 o 0 22 0 713.79 606.10 35.22 o 2 22 0 735.93 681.14 26.19 o 4 22 0 845.38 816.21 60.27 o 6 22 0 1317.50 1302.20 64.52 o 8 22 0 1593.46 1580.64 72.17 o 1 23 0 905.62 870.34 41.80 o 3 23 0 31.76 34.47 19.81 o 5 23 0 464.24 432.10 37.45 o 7 23 0 1924.29 2044.83 79.98 o 0 24 0 660.30 672.39 45.57 o 2 24 0 98.37 81.50 24.10 o 4 24 0 118.11 128.48 25.56 o 6 24 0 26.72 23.15 38.80 o 1 25 0 2.79 -4.49 25.10 o 3 25 0 290.41 323.67 41.68 o -17 1 1 434.77 409.73 41.64 o -15 1 1 2362.27 2269.88 58.92 o -13 1 1 750.12 708.52 29.45 o -11 1 1 102.70 83.53 10.60 o -9 1 1 3062.82 2937.94 28.62 o -7 1 1 2907.19 2834.49 33.82 o -5 1 1 1300.22 1288.62 14.42 o -3 1 1 5509.17 5465.42 101.61 o -1 1 1 4553.89 4792.31 86.16 o 3 1 1 104345.03 106068.17 1116.22 o 5 1 1 8278.14 8282.28 107.56 o 7 1 1 5129.29 5578.02 77.64 o 9 1 1 522.20 487.87 20.74 o 11 1 1 2720.03 2778.71 52.55 o 13 1 1 539.19 605.81 28.74 o 15 1 1 338.03 330.64 33.93 o 17 1 1 41.61 65.26 24.57 o -18 2 1 1947.54 1896.70 88.52 o -16 2 1 1680.78 1744.32 49.64 o -14 2 1 65.92 89.20 17.14 o -12 2 1 2302.81 2223.00 38.69 o -10 2 1 9236.63 8963.84 84.35 o -8 2 1 4163.03 4095.68 38.96 o -6 2 1 1356.39 1265.13 26.30 o -4 2 1 2634.71 2442.65 29.88 o -2 2 1 20243.63 21755.54 369.76 o 0 2 1 38658.56 44346.33 844.16 o 2 2 1 2236.36 1894.95 66.46 o 4 2 1 9103.65 8554.99 95.87 o 6 2 1 30765.09 30825.13 370.95 o 8 2 1 1424.28 1400.04 30.38 o 10 2 1 683.87 730.20 27.45 o 12 2 1 2459.08 2456.27 61.26 o 14 2 1 4252.26 4466.12 79.87 o 16 2 1 431.98 479.08 32.20 o -17 3 1 898.53 956.17 60.52 o -15 3 1 76.29 54.01 17.98 o -13 3 1 222.80 195.67 16.60 o -11 3 1 3974.37 3989.27 53.66 o -9 3 1 6211.09 5932.83 54.44 o -7 3 1 2638.66 2554.76 31.17 o -5 3 1 4429.79 4405.90 41.82 o -3 3 1 11427.04 12043.47 111.25 o -1 3 1 15106.95 16992.49 237.45 o 1 3 1 5292.64 5412.57 318.56 o 3 3 1 81.71 46.22 4.86 o 5 3 1 7170.26 6698.86 65.67 o 7 3 1 13502.85 13496.32 139.23 o 9 3 1 1052.13 1106.28 36.91 o 11 3 1 43.34 39.48 12.97 o 13 3 1 2025.83 2029.50 48.82 o 15 3 1 1715.27 1742.36 56.59 o 17 3 1 63.74 49.04 24.56 o -18 4 1 342.33 323.11 35.54 o -16 4 1 10.27 10.66 22.07 o -14 4 1 364.69 324.90 28.96 o -12 4 1 18.56 20.24 11.21 o -10 4 1 3054.95 2963.38 34.96 o -8 4 1 3074.64 3052.60 31.27 o -6 4 1 928.90 896.59 12.74 o -4 4 1 1597.12 1713.86 17.96 o -2 4 1 37993.89 38945.52 482.19 o 0 4 1 106.25 155.21 12.24 o 2 4 1 21300.19 23591.04 229.78 o 4 4 1 1.58 5.29 5.34 o 6 4 1 5636.12 5433.85 55.99 o 8 4 1 2061.61 2067.63 34.87 o 10 4 1 26.18 18.83 11.31 o 12 4 1 19.24 -13.20 13.77 o 14 4 1 1280.18 1365.44 46.51 o 16 4 1 34.61 -20.23 20.71 o -17 5 1 13.60 12.76 25.38 o -15 5 1 962.89 954.89 45.62 o -13 5 1 1954.50 1898.08 40.55 o -11 5 1 73.26 63.96 8.77 o -9 5 1 99.97 77.06 6.68 o -7 5 1 4931.92 4856.79 44.99 o -5 5 1 5459.69 5214.56 46.75 o -3 5 1 665.34 711.20 11.14 o -1 5 1 1103.57 1170.56 18.40 o 1 5 1 13021.49 14274.90 141.33 o 3 5 1 21017.20 22128.01 217.40 o 5 5 1 3.72 11.38 4.56 o 7 5 1 928.76 915.20 17.10 o 9 5 1 1398.76 1475.18 30.83 o 11 5 1 1315.04 1275.79 35.45 o 13 5 1 8.49 -5.48 15.96 o 15 5 1 13.56 -14.10 20.52 o -16 6 1 658.02 588.26 37.94 o -14 6 1 4919.22 4905.50 122.76 o -12 6 1 835.40 816.91 27.70 o -10 6 1 720.01 683.01 19.47 o -8 6 1 7518.98 7600.43 67.71 o -6 6 1 41042.15 41334.71 312.30 o -4 6 1 5067.18 4743.95 40.56 o -2 6 1 1734.04 1887.10 23.84 o 0 6 1 5960.33 6358.48 78.39 o 2 6 1 26129.83 26636.01 264.37 o 4 6 1 6972.37 6721.13 71.46 o 6 6 1 38.16 48.10 5.97 o 8 6 1 1617.35 1671.14 25.43 o 10 6 1 7289.99 7299.18 94.55 o 12 6 1 3331.52 3523.89 64.52 o 14 6 1 104.62 75.39 23.28 o 16 6 1 5.46 14.75 25.34 o -17 7 1 6.01 -13.11 30.91 o -15 7 1 1428.76 1496.50 55.72 o -13 7 1 2945.50 3033.76 61.80 o -11 7 1 1386.80 1405.89 28.27 o -9 7 1 227.15 182.27 9.59 o -7 7 1 5704.65 5366.38 44.90 o -5 7 1 36947.00 38658.50 308.43 o -3 7 1 17307.41 18489.06 150.04 o -1 7 1 409.22 604.84 17.49 o 1 7 1 2306.52 2152.78 26.44 o 3 7 1 14093.42 14280.63 143.42 o 5 7 1 1729.41 1645.69 27.08 o 7 7 1 394.40 342.19 11.74 o 9 7 1 7575.42 7779.18 88.96 o 11 7 1 7803.02 8286.22 137.40 o 13 7 1 154.22 160.89 24.10 o 15 7 1 48.25 31.41 24.33 o -16 8 1 202.95 232.33 37.86 o -14 8 1 924.77 961.70 48.05 o -12 8 1 610.17 616.92 29.35 o -10 8 1 154.01 161.69 10.84 o -8 8 1 293.02 266.75 10.45 o -6 8 1 4616.69 4468.67 46.07 o -4 8 1 7589.43 7823.19 79.95 o -2 8 1 60.93 56.07 3.93 o 0 8 1 66.45 47.18 4.57 o 2 8 1 5775.24 5677.61 57.03 o 4 8 1 3084.79 2990.17 36.93 o 6 8 1 88.28 89.02 7.07 o 8 8 1 477.39 503.03 17.44 o 10 8 1 2499.16 2512.17 45.26 o 12 8 1 711.06 701.56 35.36 o 14 8 1 14.96 -5.76 21.28 o 16 8 1 45.32 27.22 27.36 o -17 9 1 70.42 16.13 34.75 o -15 9 1 5.34 15.31 28.97 o -13 9 1 16.46 8.11 20.98 o -11 9 1 659.75 692.04 29.24 o -9 9 1 1.35 -6.01 6.01 o -7 9 1 509.32 610.64 13.52 o -5 9 1 4707.47 5098.64 51.10 o -3 9 1 5374.45 5746.14 51.79 o -1 9 1 1420.33 1793.32 31.24 o 1 9 1 944.31 1040.24 16.24 o 3 9 1 15.00 28.10 5.85 o 5 9 1 0.62 -0.35 5.88 o 7 9 1 25.03 19.30 7.60 o 9 9 1 906.71 947.15 27.89 o 11 9 1 700.03 623.29 32.97 o 13 9 1 105.27 62.28 22.21 o 15 9 1 61.74 63.58 26.15 o -16 10 1 289.38 258.76 47.54 o -14 10 1 1669.73 1678.15 62.11 o -12 10 1 698.50 740.37 36.30 o -10 10 1 9.00 -9.86 11.67 o -8 10 1 2268.73 2221.14 29.87 o -6 10 1 12855.33 12972.05 104.44 o -4 10 1 6479.37 6246.79 53.35 o -2 10 1 753.18 685.43 11.84 o 0 10 1 1365.18 1310.71 19.15 o 2 10 1 3605.45 3531.29 39.62 o 4 10 1 2033.48 1906.30 27.73 o 6 10 1 480.79 507.34 16.46 o 8 10 1 1610.13 1633.63 31.01 o 10 10 1 3887.38 4027.33 62.31 o 12 10 1 1634.23 1719.55 70.89 o 14 10 1 20.12 59.62 24.62 o -15 11 1 1667.41 1832.64 79.18 o -13 11 1 3263.77 3438.50 83.51 o -11 11 1 188.98 185.19 27.75 o -9 11 1 519.51 527.46 20.39 o -7 11 1 8211.43 8123.21 73.91 o -5 11 1 9044.98 8822.32 83.48 o -3 11 1 2443.53 2286.32 24.47 o -1 11 1 1281.46 1218.15 18.83 o 1 11 1 8298.22 8146.08 82.20 o 3 11 1 14484.93 14178.11 135.14 o 5 11 1 1960.01 1941.59 31.24 o 7 11 1 374.92 400.56 15.67 o 9 11 1 3740.70 3767.91 52.47 o 11 11 1 2533.13 2600.40 49.99 o 13 11 1 403.20 382.94 31.27 o 15 11 1 227.89 202.57 35.71 o -16 12 1 305.51 292.47 43.25 o -14 12 1 2440.62 2622.40 77.59 o -12 12 1 1496.31 1533.90 45.01 o -10 12 1 44.55 17.98 14.43 o -8 12 1 309.94 314.55 13.39 o -6 12 1 8781.76 8486.18 76.70 o -4 12 1 2152.55 2079.88 27.10 o -2 12 1 1460.42 1343.35 23.38 o 0 12 1 4182.48 3976.60 46.09 o 2 12 1 22505.81 21863.18 203.59 o 4 12 1 4406.45 4238.11 48.29 o 6 12 1 19.50 17.68 8.42 o 8 12 1 268.55 234.51 17.12 o 10 12 1 2045.91 2068.84 43.46 o 12 12 1 629.37 642.96 29.70 o 14 12 1 2.78 -18.21 24.25 o -15 13 1 328.21 296.66 65.57 o -13 13 1 394.17 395.17 40.03 o -11 13 1 101.85 96.72 18.48 o -9 13 1 494.66 508.19 32.76 o -7 13 1 795.35 808.12 20.84 o -5 13 1 1294.07 1215.74 21.59 o -3 13 1 1420.48 1340.35 24.60 o -1 13 1 1122.21 1073.70 21.68 o 1 13 1 2904.42 2765.88 38.14 o 3 13 1 4250.43 4077.47 47.13 o 5 13 1 0.46 -6.01 6.75 o 7 13 1 1159.92 1149.30 27.15 o 9 13 1 13.81 -6.08 11.17 o 11 13 1 726.07 749.07 35.14 o 13 13 1 15.75 -16.48 22.86 o -14 14 1 415.51 351.30 42.48 o -12 14 1 651.09 682.52 33.37 o -10 14 1 4355.87 4530.15 78.68 o -8 14 1 376.36 382.53 16.78 o -6 14 1 711.43 656.10 20.66 o -4 14 1 83.32 95.35 9.74 o -2 14 1 9620.57 9263.77 102.06 o 0 14 1 7055.26 6619.59 76.45 o 2 14 1 2051.22 2021.57 32.36 o 4 14 1 87.83 78.86 8.81 o 6 14 1 13475.30 13563.79 144.80 o 8 14 1 1788.42 1830.06 35.32 o 10 14 1 2548.03 2538.20 49.40 o 12 14 1 48.43 39.17 19.02 o 14 14 1 2099.72 2242.95 89.19 o -15 15 1 844.05 774.12 57.17 o -13 15 1 267.24 239.85 36.65 o -11 15 1 1113.41 1108.28 48.67 o -9 15 1 2905.20 2814.23 60.54 o -7 15 1 878.16 859.56 29.90 o -5 15 1 690.45 731.88 23.13 o -3 15 1 3673.60 3627.31 48.99 o -1 15 1 2585.36 2555.48 38.45 o 1 15 1 2382.83 2369.72 36.42 o 3 15 1 8659.10 8540.75 96.49 o 5 15 1 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