#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:08:48 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020812.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_2020812 _cell_angle_alpha 90.000 _cell_angle_beta 94.891 _cell_angle_gamma 90.000 _cell_length_a 20.4923 _cell_length_b 7.4278 _cell_length_c 13.9819 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.8370 _cod_data_source_file sk3647IIsup3.hkl _cod_data_source_block II _shelx_title ' exp_2088 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.02 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 15295.13 14602.44 62.26 o 3 0 0 136.97 164.17 8.32 o 4 0 0 7663.80 7329.68 62.22 o 5 0 0 208.29 240.92 9.90 o 6 0 0 4403.66 4579.86 32.60 o 7 0 0 58.54 61.68 6.73 o 8 0 0 2164.93 2195.84 52.45 o 9 0 0 644.21 727.49 33.18 o 10 0 0 1905.06 2021.95 57.08 o 11 0 0 994.28 972.00 42.86 o 12 0 0 2171.74 2297.92 50.66 o 13 0 0 2960.05 2902.40 59.90 o 14 0 0 1551.73 1699.41 71.52 o 15 0 0 2793.29 2999.77 98.11 o 16 0 0 618.03 624.81 34.48 o 17 0 0 3473.91 3336.89 78.37 o 18 0 0 1170.44 1166.58 68.61 o 19 0 0 7590.65 7534.69 166.41 o 20 0 0 771.37 755.71 55.01 o 21 0 0 3609.65 3633.79 108.60 o 22 0 0 160.41 180.28 28.35 o 23 0 0 653.01 653.35 41.56 o 24 0 0 318.76 327.92 26.00 o 1 1 0 15693.86 15031.21 74.34 o 2 1 0 469.37 446.01 15.81 o 3 1 0 2343.67 2544.75 18.69 o 4 1 0 1755.13 1681.48 28.65 o 5 1 0 714.11 781.39 10.23 o 6 1 0 2281.80 2162.27 27.45 o 7 1 0 607.03 613.19 9.19 o 8 1 0 1876.06 1855.42 24.33 o 9 1 0 154.99 179.04 9.68 o 10 1 0 1056.25 1090.54 29.68 o 11 1 0 1931.42 1890.14 44.72 o 12 1 0 427.69 465.56 35.95 o 13 1 0 4703.58 4683.19 189.73 o 14 1 0 786.40 895.53 56.88 o 15 1 0 5489.53 5524.62 140.11 o 16 1 0 925.86 909.32 28.49 o 17 1 0 25.28 46.20 10.04 o 18 1 0 4779.53 4667.81 76.50 o 19 1 0 534.70 475.36 36.52 o 20 1 0 1289.16 1227.87 47.22 o 21 1 0 3.37 2.02 12.13 o 22 1 0 665.25 610.25 30.24 o 23 1 0 247.41 265.04 29.54 o 24 1 0 134.83 113.36 18.96 o 0 2 0 11534.35 11545.59 82.91 o 1 2 0 9042.87 8886.57 88.20 o 2 2 0 1214.81 1273.28 16.05 o 3 2 0 3994.33 4136.96 44.69 o 4 2 0 3425.41 3266.10 25.22 o 5 2 0 8535.79 8431.43 40.04 o 6 2 0 285.58 258.75 11.81 o 7 2 0 5979.34 5818.81 83.15 o 8 2 0 249.22 189.39 17.03 o 9 2 0 2265.17 2356.96 73.28 o 10 2 0 1937.16 2031.66 72.03 o 11 2 0 296.91 264.58 21.67 o 12 2 0 1944.77 2120.87 57.27 o 13 2 0 216.08 227.16 31.96 o 14 2 0 1653.19 1620.66 79.30 o 15 2 0 457.90 454.68 25.00 o 16 2 0 1447.17 1449.62 37.29 o 17 2 0 894.34 958.71 36.35 o 18 2 0 330.71 316.39 26.97 o 19 2 0 2730.97 2812.66 71.04 o 20 2 0 89.24 102.24 18.25 o 21 2 0 513.15 489.05 28.30 o 22 2 0 2.73 12.23 17.69 o 23 2 0 141.46 156.22 23.21 o 1 3 0 8224.00 8302.43 112.87 o 2 3 0 1044.11 1077.42 17.47 o 3 3 0 181.14 179.85 7.98 o 4 3 0 235.43 192.11 8.95 o 5 3 0 606.32 589.47 18.21 o 6 3 0 371.01 313.05 15.61 o 7 3 0 118.73 110.87 12.60 o 8 3 0 230.86 176.12 15.98 o 9 3 0 67.47 80.29 13.41 o 10 3 0 434.97 441.43 38.64 o 11 3 0 24.36 49.40 19.87 o 12 3 0 439.78 438.06 43.48 o 13 3 0 285.04 270.52 36.65 o 14 3 0 215.12 205.06 15.90 o 15 3 0 138.28 137.61 17.23 o 16 3 0 57.52 56.49 13.91 o 17 3 0 608.96 618.42 36.66 o 18 3 0 243.01 254.50 25.81 o 19 3 0 58.71 54.99 18.30 o 20 3 0 426.76 431.19 28.36 o 21 3 0 43.26 36.87 12.36 o 22 3 0 419.47 437.55 34.18 o 0 4 0 7130.73 7399.34 122.35 o 1 4 0 2190.29 2226.84 47.90 o 2 4 0 235.85 263.67 17.88 o 3 4 0 750.59 779.31 29.53 o 4 4 0 179.35 199.17 16.92 o 5 4 0 210.37 199.81 17.26 o 6 4 0 17.23 9.99 8.35 o 7 4 0 743.27 725.95 47.94 o 8 4 0 1204.96 1257.69 45.71 o 9 4 0 1768.82 1897.55 88.95 o 10 4 0 288.64 322.74 24.83 o 11 4 0 112.80 131.45 27.16 o 12 4 0 0.70 10.16 19.13 o 13 4 0 229.84 235.44 18.61 o 14 4 0 42.73 23.75 10.25 o 15 4 0 0.92 1.37 12.61 o 16 4 0 139.02 127.64 15.74 o 17 4 0 1069.72 1064.02 34.86 o 18 4 0 1656.93 1615.87 106.83 o 19 4 0 165.36 165.18 19.62 o 20 4 0 76.30 64.76 15.22 o 21 4 0 56.41 55.51 17.38 o 1 5 0 2968.88 2862.27 63.93 o 2 5 0 724.74 742.26 50.63 o 3 5 0 2145.03 2163.84 56.58 o 4 5 0 21.80 12.86 10.93 o 5 5 0 153.18 129.19 25.35 o 6 5 0 81.98 47.89 21.29 o 7 5 0 86.62 71.69 22.25 o 8 5 0 164.46 167.60 23.83 o 9 5 0 19.01 21.20 13.95 o 10 5 0 31.47 16.72 19.52 o 11 5 0 139.86 92.68 43.67 o 12 5 0 24.87 -13.34 22.63 o 13 5 0 8.51 -4.49 22.54 o 14 5 0 39.37 47.54 21.82 o 15 5 0 199.12 147.36 20.46 o 16 5 0 66.84 96.98 18.01 o 17 5 0 71.78 70.34 15.38 o 18 5 0 387.37 399.70 23.44 o 19 5 0 49.14 43.44 17.22 o 20 5 0 211.67 271.09 24.24 o 0 6 0 74.93 114.06 16.43 o 1 6 0 1.03 21.63 9.74 o 2 6 0 78.65 91.40 11.57 o 3 6 0 595.42 699.61 28.23 o 4 6 0 101.02 104.28 18.57 o 5 6 0 1101.34 1179.72 35.40 o 6 6 0 25.21 36.45 14.61 o 7 6 0 1738.34 1786.70 58.20 o 8 6 0 18.23 37.80 18.07 o 9 6 0 205.18 209.29 70.35 o 10 6 0 53.65 32.38 22.48 o 11 6 0 60.65 31.20 23.92 o 12 6 0 163.10 147.07 31.91 o 13 6 0 76.48 35.28 15.26 o 14 6 0 51.89 68.56 17.54 o 15 6 0 123.22 124.22 16.27 o 16 6 0 244.79 266.83 21.24 o 17 6 0 326.71 354.73 20.44 o 1 7 0 492.72 521.12 40.15 o 2 7 0 101.20 94.59 22.66 o 3 7 0 329.53 322.60 33.17 o 4 7 0 278.00 233.65 41.78 o 5 7 0 639.88 588.02 52.09 o 6 7 0 477.81 459.76 40.82 o 7 7 0 532.84 464.86 65.03 o 8 7 0 91.43 77.37 24.37 o 9 7 0 252.15 248.18 36.33 o 10 7 0 26.10 45.62 25.03 o 11 7 0 422.82 409.18 40.72 o 12 7 0 29.54 34.79 21.47 o 13 7 0 61.17 100.87 22.16 o 14 7 0 102.97 107.44 20.47 o 0 8 0 661.12 881.56 71.54 o 1 8 0 0.65 46.61 24.98 o 2 8 0 566.49 734.29 46.56 o 3 8 0 86.50 100.34 24.56 o 4 8 0 397.68 529.43 56.70 o 5 8 0 363.81 394.16 49.10 o 6 8 0 118.73 135.93 19.92 o 7 8 0 6.84 30.65 18.93 o 8 8 0 21.11 28.83 18.40 o 9 8 0 7.68 32.79 17.28 o 10 8 0 20.12 21.78 13.99 o -24 1 1 0.79 6.33 12.13 o -23 1 1 217.49 195.45 17.47 o -22 1 1 6.06 11.05 20.23 o -21 1 1 785.60 665.36 34.58 o -20 1 1 177.70 177.47 28.66 o -19 1 1 1035.97 1067.92 45.83 o -18 1 1 1061.94 1029.52 37.48 o -17 1 1 3603.29 3551.76 57.83 o -16 1 1 368.20 411.16 20.55 o -15 1 1 2715.94 2685.52 80.18 o -14 1 1 103.87 127.22 24.08 o -13 1 1 263.26 268.80 29.07 o -12 1 1 417.56 505.27 36.81 o -11 1 1 367.68 390.26 19.50 o -10 1 1 1185.51 1255.99 27.30 o -9 1 1 1284.60 1305.90 22.42 o -8 1 1 280.72 239.62 7.53 o -7 1 1 462.02 497.45 9.62 o -6 1 1 36.70 28.30 3.05 o -5 1 1 462.67 429.43 11.30 o -4 1 1 154.98 189.09 6.76 o -3 1 1 782.02 727.31 14.31 o -2 1 1 6862.08 6588.37 40.98 o -1 1 1 2601.34 2494.84 34.32 o 0 1 1 934.34 925.22 17.92 o 1 1 1 7654.15 7252.30 82.01 o 2 1 1 1549.02 1541.07 13.82 o 3 1 1 75.36 57.14 4.05 o 4 1 1 5465.47 5440.45 52.27 o 5 1 1 69.03 77.21 4.30 o 6 1 1 2379.15 2294.76 19.81 o 7 1 1 10.00 9.66 2.09 o 8 1 1 2854.58 3039.67 41.25 o 9 1 1 882.71 998.47 20.79 o 10 1 1 60.93 86.91 9.18 o 11 1 1 1303.80 1463.50 48.84 o 12 1 1 142.79 113.50 22.23 o 13 1 1 648.14 725.76 49.97 o 14 1 1 120.30 93.03 23.50 o 15 1 1 486.25 514.15 46.35 o 16 1 1 162.75 188.04 14.81 o 17 1 1 16.13 22.03 9.32 o 18 1 1 2415.97 2365.77 45.82 o 19 1 1 651.52 674.24 28.88 o 20 1 1 585.27 578.29 33.31 o 21 1 1 797.95 833.30 37.00 o 22 1 1 163.76 172.96 28.48 o 23 1 1 473.90 474.91 36.06 o 24 1 1 144.60 129.63 18.46 o -23 2 1 84.18 73.69 19.59 o -22 2 1 69.06 115.94 25.57 o -21 2 1 11.55 -3.87 12.16 o -20 2 1 1798.94 1829.50 55.10 o -19 2 1 1694.39 1666.84 55.30 o -18 2 1 169.41 156.10 21.35 o -17 2 1 296.38 301.40 19.25 o -16 2 1 426.54 401.42 24.56 o -15 2 1 1354.25 1279.96 40.30 o -14 2 1 1353.68 1380.58 50.28 o -13 2 1 3319.79 3216.15 100.80 o -12 2 1 665.98 801.78 50.85 o -11 2 1 4059.21 3849.97 102.54 o -10 2 1 17.17 3.15 15.44 o -9 2 1 2455.55 2289.30 39.14 o -8 2 1 2570.82 2809.99 41.35 o -7 2 1 260.83 213.36 11.61 o -6 2 1 2542.76 2626.83 28.14 o -5 2 1 2062.04 1965.19 17.39 o -4 2 1 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68.58 o 17 3 1 102.30 140.51 20.75 o 18 3 1 63.06 73.09 31.03 o 19 3 1 1098.26 1075.50 43.84 o 20 3 1 172.25 167.50 20.80 o 21 3 1 788.88 787.36 32.71 o 22 3 1 122.35 118.71 20.82 o -21 4 1 140.81 159.85 14.90 o -20 4 1 1376.09 1390.16 42.23 o -19 4 1 168.72 188.60 19.94 o -18 4 1 4299.76 4351.10 84.73 o -17 4 1 366.37 372.86 23.02 o -16 4 1 572.08 546.24 31.15 o -15 4 1 328.27 307.38 24.89 o -14 4 1 1174.88 1097.46 41.32 o -13 4 1 855.96 803.86 39.10 o -12 4 1 85.77 93.57 20.22 o -11 4 1 371.08 345.23 28.01 o -10 4 1 549.97 572.25 64.41 o -9 4 1 138.80 126.03 16.35 o -8 4 1 127.36 132.94 16.00 o -7 4 1 1663.17 1579.14 61.74 o -6 4 1 122.48 128.66 23.07 o -5 4 1 1711.96 1730.17 63.85 o -4 4 1 3600.93 3663.19 118.74 o -3 4 1 3195.37 3417.03 58.77 o -2 4 1 359.46 396.77 21.01 o -1 4 1 753.81 630.51 25.96 o 0 4 1 300.11 297.42 19.92 o 1 4 1 22904.94 23034.64 153.91 o 2 4 1 259.64 252.68 18.57 o 3 4 1 10901.92 10608.02 125.14 o 4 4 1 1470.04 1457.47 41.41 o 5 4 1 6779.55 6875.24 147.51 o 6 4 1 899.59 916.70 27.70 o 7 4 1 1824.73 1901.96 70.12 o 8 4 1 166.58 178.38 18.07 o 9 4 1 37.79 46.21 15.55 o 10 4 1 202.84 192.25 28.76 o 11 4 1 87.79 86.43 23.50 o 12 4 1 61.19 63.97 13.91 o 13 4 1 660.63 606.58 34.07 o 14 4 1 89.29 106.22 35.44 o 15 4 1 141.75 137.45 16.19 o 16 4 1 833.65 811.71 32.38 o 17 4 1 1.53 8.59 10.46 o 18 4 1 290.67 286.31 25.18 o 19 4 1 26.03 11.34 11.95 o 20 4 1 466.41 486.20 30.05 o 21 4 1 78.53 68.16 10.84 o -20 5 1 37.57 50.74 14.61 o -19 5 1 58.72 89.03 19.63 o -18 5 1 176.43 177.80 17.84 o -17 5 1 161.50 173.31 19.43 o -16 5 1 620.40 613.60 33.37 o -15 5 1 43.98 41.55 18.00 o -14 5 1 1489.41 1295.19 67.09 o -13 5 1 210.37 146.69 28.44 o -12 5 1 731.07 721.32 51.61 o -11 5 1 39.11 87.00 25.40 o -10 5 1 1078.49 1067.62 49.60 o -9 5 1 16.11 18.96 14.47 o -8 5 1 915.02 928.07 41.35 o -7 5 1 20.91 33.05 21.38 o -6 5 1 1139.45 1189.73 62.29 o -5 5 1 341.12 329.77 36.57 o -4 5 1 163.54 189.48 28.88 o -3 5 1 438.07 377.39 37.88 o -2 5 1 164.09 146.87 16.98 o -1 5 1 11.04 6.51 10.08 o 0 5 1 4270.46 4092.31 76.89 o 1 5 1 149.10 162.38 25.02 o 2 5 1 1908.45 1814.71 52.33 o 3 5 1 686.71 627.27 41.13 o 4 5 1 1803.44 1772.31 74.83 o 5 5 1 1911.30 1759.83 53.54 o 6 5 1 1171.94 1254.02 65.67 o 7 5 1 1623.82 1735.02 77.12 o 8 5 1 282.12 329.40 26.90 o 9 5 1 1027.14 1079.72 99.74 o 10 5 1 90.69 47.34 19.03 o 11 5 1 2576.94 2551.05 96.42 o 12 5 1 993.78 956.56 61.66 o 13 5 1 872.30 852.45 54.04 o 14 5 1 194.69 207.94 23.89 o 15 5 1 2922.05 2981.63 102.29 o 16 5 1 944.57 929.80 39.50 o 17 5 1 491.02 504.59 28.21 o 18 5 1 467.46 434.03 23.82 o 19 5 1 1337.53 1256.30 68.53 o -18 6 1 230.67 198.39 18.52 o -17 6 1 4.77 15.06 21.49 o -16 6 1 185.78 175.90 18.32 o -15 6 1 398.23 441.37 27.33 o -14 6 1 233.49 249.46 23.22 o -13 6 1 742.91 683.96 50.36 o -12 6 1 17.77 28.54 23.34 o -11 6 1 345.35 297.98 37.53 o -10 6 1 20.82 63.57 31.21 o -9 6 1 1386.31 1442.90 80.20 o -8 6 1 605.75 602.55 30.73 o -7 6 1 2079.78 2219.47 84.86 o -6 6 1 460.12 438.95 30.26 o -5 6 1 195.59 169.73 15.97 o -4 6 1 50.19 50.46 12.69 o -3 6 1 2405.38 2403.63 50.62 o -2 6 1 22.45 52.82 12.92 o -1 6 1 125.49 130.68 12.54 o 0 6 1 37.00 30.24 9.97 o 1 6 1 340.55 338.26 18.59 o 2 6 1 32.24 51.83 10.97 o 3 6 1 36.02 53.09 10.22 o 4 6 1 619.58 608.43 27.18 o 5 6 1 629.84 685.46 35.77 o 6 6 1 877.82 866.56 36.70 o 7 6 1 127.63 109.90 15.46 o 8 6 1 92.46 77.07 17.67 o 9 6 1 113.37 65.09 26.68 o 10 6 1 34.59 -27.00 27.00 o 11 6 1 11.53 10.27 15.21 o 12 6 1 1056.88 1076.05 45.15 o 13 6 1 78.73 85.93 18.14 o 14 6 1 83.24 127.55 19.76 o 15 6 1 505.15 519.57 28.58 o 16 6 1 73.63 87.01 13.97 o 17 6 1 18.15 16.14 11.62 o -15 7 1 176.11 166.01 37.32 o -14 7 1 63.61 72.66 11.74 o -13 7 1 206.98 183.35 26.11 o -12 7 1 158.67 140.89 26.69 o -11 7 1 5.10 -11.45 20.92 o -10 7 1 144.57 123.14 27.30 o -9 7 1 6.84 -28.16 28.16 o -8 7 1 5.73 11.23 56.23 o -7 7 1 13.96 28.20 28.20 o -6 7 1 445.12 473.93 29.55 o -5 7 1 31.24 3.06 17.29 o -4 7 1 413.78 446.40 30.88 o -3 7 1 107.93 131.35 20.92 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