#------------------------------------------------------------------------------ #$Date: 2016-12-01 04:03:45 +0200 (Thu, 01 Dec 2016) $ #$Revision: 188789 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020681.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_2020681 _cell_angle_alpha 90.000 _cell_angle_beta 101.151 _cell_angle_gamma 90.000 _cell_length_a 7.8651 _cell_length_b 9.2595 _cell_length_c 14.7958 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7801 _cod_data_source_file ku3190i16196sup2.hkl _cod_data_source_block i16196 _shelx_title ' i16196_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1679.54 1656.94 12.37 o 6 0 0 10043.76 10292.87 74.61 o 8 0 0 6258.01 6130.74 76.22 o 1 1 0 968.57 1043.95 5.92 o 2 1 0 38976.56 39840.48 698.36 o 3 1 0 1957.96 1973.85 10.42 o 4 1 0 27775.05 28721.56 139.13 o 5 1 0 437.30 466.37 3.68 o 6 1 0 6902.14 6920.86 36.22 o 7 1 0 174.80 187.62 2.82 o 8 1 0 80.00 82.72 3.45 o 9 1 0 232.18 244.95 6.70 o 0 2 0 22462.53 22031.03 436.94 o 1 2 0 3793.60 3841.37 23.62 o 2 2 0 12979.31 13070.43 71.47 o 3 2 0 4951.65 4819.73 24.67 o 4 2 0 69.39 63.20 1.15 o 5 2 0 10066.38 10069.09 47.65 o 6 2 0 1128.64 1145.46 7.82 o 7 2 0 1116.53 1101.30 9.40 o 8 2 0 2079.23 2052.61 19.87 o 9 2 0 15.98 16.98 2.57 o 1 3 0 38625.21 38582.37 345.61 o 2 3 0 1999.55 2016.66 9.82 o 3 3 0 7850.86 8013.04 42.86 o 4 3 0 5065.17 5129.01 24.40 o 5 3 0 322.74 333.55 2.96 o 6 3 0 1993.64 1947.84 11.52 o 7 3 0 3865.77 3876.62 24.99 o 8 3 0 586.13 552.46 8.30 o 9 3 0 2631.02 2637.60 29.02 o 0 4 0 4508.38 4679.57 34.36 o 1 4 0 3222.53 3310.35 16.94 o 2 4 0 142.76 154.92 1.34 o 3 4 0 25709.30 26083.65 129.85 o 4 4 0 325.21 342.65 2.82 o 5 4 0 13980.19 14042.51 70.08 o 6 4 0 118.04 115.28 2.12 o 7 4 0 3669.77 3573.40 28.11 o 8 4 0 0.02 5.94 1.76 o 9 4 0 10.02 14.75 2.49 o 1 5 0 17850.97 18283.37 99.88 o 2 5 0 992.44 896.06 5.10 o 3 5 0 3791.63 3889.23 18.41 o 4 5 0 1222.25 1163.24 7.58 o 5 5 0 597.91 617.90 4.88 o 6 5 0 292.06 307.19 3.89 o 7 5 0 3218.63 3184.48 26.78 o 8 5 0 21.50 32.14 2.56 o 0 6 0 4227.04 3956.42 29.51 o 1 6 0 234.70 227.18 1.92 o 2 6 0 3833.80 3728.00 19.03 o 3 6 0 3900.80 3907.98 20.07 o 4 6 0 150.88 155.69 2.15 o 5 6 0 2812.74 2791.93 17.37 o 6 6 0 636.90 642.98 7.70 o 7 6 0 1339.22 1275.62 14.25 o 8 6 0 1056.90 1108.28 14.30 o 1 7 0 1063.09 1047.66 6.76 o 2 7 0 7010.19 6976.72 35.38 o 3 7 0 363.19 374.48 3.32 o 4 7 0 10378.28 10344.23 58.74 o 5 7 0 12.69 19.64 1.47 o 6 7 0 3451.81 3367.32 29.66 o 7 7 0 205.29 211.45 5.13 o 0 8 0 7491.39 7508.42 55.09 o 1 8 0 45.36 50.30 1.25 o 2 8 0 3917.96 3940.87 21.34 o 3 8 0 245.45 259.92 3.09 o 4 8 0 13.04 23.12 2.14 o 5 8 0 1.15 5.90 1.82 o 6 8 0 769.95 783.70 10.88 o 7 8 0 30.44 36.63 3.05 o 1 9 0 1637.43 1588.08 10.37 o 2 9 0 1717.66 1758.72 11.80 o 3 9 0 283.86 288.78 3.82 o 4 9 0 2494.73 2547.09 21.82 o 5 9 0 173.24 191.21 4.92 o 6 9 0 1269.99 1246.36 16.21 o 0 10 0 3545.56 3480.56 33.53 o 1 10 0 501.33 492.36 5.43 o 2 10 0 1095.86 1109.90 11.03 o 3 10 0 2376.88 2299.67 19.17 o 4 10 0 217.88 223.22 4.55 o 5 10 0 2119.88 2115.19 23.42 o 1 11 0 3733.79 3732.21 30.14 o 2 11 0 51.86 50.89 3.01 o 3 11 0 970.50 967.92 12.96 o -9 0 1 1661.92 1659.14 26.94 o -7 0 1 1607.76 1591.17 14.78 o -5 0 1 22.28 50.11 1.39 o -3 0 1 388.74 316.28 3.38 o -1 0 1 5583.80 5699.97 33.26 o 1 0 1 2677.42 2763.82 21.33 o 3 0 1 2671.59 2941.38 20.94 o 5 0 1 1831.66 1701.99 14.80 o 7 0 1 1826.79 1800.59 20.21 o 9 0 1 1496.43 1464.38 24.89 o -9 1 1 391.92 417.67 7.99 o -8 1 1 1191.34 1137.04 12.68 o -7 1 1 6016.63 6049.76 34.81 o -6 1 1 280.15 307.22 3.01 o -5 1 1 8782.95 8862.23 45.21 o -4 1 1 2349.84 2519.94 12.33 o -3 1 1 7420.21 7702.01 39.38 o -2 1 1 14579.56 14852.17 76.66 o -1 1 1 1886.47 1943.57 8.60 o 0 1 1 776.40 830.91 4.29 o 1 1 1 7911.62 8216.50 50.73 o 2 1 1 100.17 116.45 1.31 o 3 1 1 17162.79 17110.35 96.66 o 4 1 1 2487.15 2602.85 12.47 o 5 1 1 5295.97 5301.76 25.74 o 6 1 1 588.30 610.08 4.65 o 7 1 1 476.43 482.04 5.65 o 8 1 1 416.06 419.86 6.99 o 9 1 1 480.82 479.25 9.63 o -9 2 1 1864.28 1769.83 23.00 o -8 2 1 2418.75 2377.01 20.42 o -7 2 1 659.31 653.65 6.29 o -6 2 1 5504.10 5508.83 29.61 o -5 2 1 1448.74 1481.40 8.88 o -4 2 1 1205.44 1174.09 7.19 o -3 2 1 15932.84 16230.84 88.67 o -2 2 1 534.37 573.59 3.45 o -1 2 1 19360.25 19522.02 112.33 o 0 2 1 15180.81 15393.25 162.11 o 1 2 1 4391.46 4464.18 22.62 o 2 2 1 8294.38 8321.90 43.68 o 3 2 1 308.48 321.45 2.17 o 4 2 1 5304.22 5271.23 25.65 o 5 2 1 1696.89 1606.47 9.47 o 6 2 1 121.16 124.93 2.29 o 7 2 1 2630.49 2616.69 19.07 o 8 2 1 5.73 10.83 1.86 o 9 2 1 935.99 956.55 13.87 o -9 3 1 98.09 103.10 4.64 o -8 3 1 1026.67 1005.15 11.85 o -7 3 1 468.32 485.15 5.51 o -6 3 1 240.39 252.32 2.78 o 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336.69 337.12 6.32 o -7 5 1 1688.78 1658.08 14.18 o -6 5 1 1.34 10.32 2.05 o -5 5 1 1635.46 1647.36 11.50 o -4 5 1 5933.94 5808.64 29.53 o -3 5 1 64.46 73.45 1.25 o -2 5 1 8534.42 8169.05 39.54 o -1 5 1 3896.36 4179.15 22.23 o 0 5 1 13774.79 13480.03 77.94 o 1 5 1 3651.11 3851.95 20.94 o 2 5 1 621.18 659.95 4.02 o 3 5 1 678.09 700.46 4.65 o 4 5 1 652.28 628.98 4.62 o 5 5 1 78.90 87.24 1.95 o 6 5 1 4154.19 4077.70 28.10 o 7 5 1 9.34 15.49 1.97 o 8 5 1 1570.70 1574.44 16.73 o -8 6 1 1292.29 1274.44 15.47 o -7 6 1 4.41 8.85 2.21 o -6 6 1 3765.96 3650.68 28.57 o -5 6 1 2985.63 2965.42 18.82 o -4 6 1 4382.72 4403.30 22.82 o -3 6 1 11287.31 11467.90 55.13 o -2 6 1 197.79 212.22 1.98 o -1 6 1 5739.75 5790.98 30.60 o 0 6 1 2053.01 2076.16 11.35 o 1 6 1 667.17 628.03 4.22 o 2 6 1 7751.62 7765.77 39.66 o 3 6 1 986.12 1015.48 6.60 o 4 6 1 3730.83 3707.35 20.30 o 5 6 1 936.87 937.57 8.37 o 6 6 1 545.89 548.54 7.32 o 7 6 1 1846.72 1833.58 18.83 o 8 6 1 147.90 155.42 5.34 o -8 7 1 309.95 309.65 7.02 o -7 7 1 2217.47 2257.56 22.10 o -6 7 1 0.23 9.08 1.72 o -5 7 1 4346.81 4357.39 30.78 o -4 7 1 363.50 371.17 3.87 o -3 7 1 101.59 109.20 1.55 o -2 7 1 2544.16 2615.80 14.30 o -1 7 1 719.62 710.61 4.93 o 0 7 1 1432.16 1436.98 8.64 o 1 7 1 4920.57 4876.05 24.64 o 2 7 1 339.67 326.96 2.88 o 3 7 1 1733.10 1747.21 11.39 o 4 7 1 183.02 191.50 3.05 o 5 7 1 955.92 949.39 10.35 o 6 7 1 477.82 473.60 7.75 o 7 7 1 0.11 2.82 1.96 o -7 8 1 100.14 106.37 4.03 o -6 8 1 3.46 10.07 2.12 o -5 8 1 2087.41 2067.94 17.97 o -4 8 1 1.28 9.74 1.21 o -3 8 1 10126.74 9978.15 53.18 o -2 8 1 12.37 19.78 1.07 o -1 8 1 9447.61 9381.91 48.04 o 0 8 1 98.74 101.33 1.49 o 1 8 1 2079.14 2125.75 12.08 o 2 8 1 0.39 4.34 0.72 o 3 8 1 348.84 353.50 4.19 o 4 8 1 131.53 134.74 2.91 o 5 8 1 2535.94 2482.30 24.08 o 6 8 1 0.64 3.52 1.78 o 7 8 1 2700.22 2651.78 30.07 o -6 9 1 2.01 5.05 1.81 o -5 9 1 3153.63 3091.85 29.08 o -4 9 1 307.11 320.25 4.64 o -3 9 1 1019.08 1024.90 8.78 o -2 9 1 263.27 269.76 3.45 o -1 9 1 1466.39 1359.07 9.19 o 0 9 1 755.93 752.59 5.57 o 1 9 1 5490.83 5419.64 30.24 o 2 9 1 44.01 46.64 1.52 o 3 9 1 6584.52 6608.87 43.21 o 4 9 1 5.38 13.98 1.76 o 5 9 1 1743.41 1722.60 20.92 o 6 9 1 295.90 315.08 7.17 o -5 10 1 170.52 177.19 5.80 o -4 10 1 717.05 727.14 9.06 o -3 10 1 1283.67 1289.00 12.07 o -2 10 1 81.29 74.07 2.57 o -1 10 1 2932.81 2953.17 20.44 o 0 10 1 467.65 513.28 5.64 o 1 10 1 884.51 933.45 8.40 o 2 10 1 1840.09 1929.22 15.24 o 3 10 1 3.33 8.99 1.21 o 4 10 1 1744.48 1763.56 18.98 o 5 10 1 1025.28 1041.55 14.18 o -3 11 1 234.10 242.42 5.59 o -2 11 1 2978.13 3052.98 27.80 o -1 11 1 33.97 36.49 2.47 o 0 11 1 1778.50 1802.75 17.67 o 1 11 1 719.43 735.12 9.56 o 2 11 1 374.14 359.44 5.70 o 3 11 1 1763.63 1770.17 21.34 o -10 0 2 394.46 428.17 14.85 o -8 0 2 1902.53 1785.22 24.76 o -6 0 2 8773.34 8908.85 69.69 o -4 0 2 20346.33 20606.57 147.38 o -2 0 2 4175.21 4208.99 24.71 o 0 0 2 1311.27 1391.30 8.87 o 2 0 2 3773.34 3989.98 29.08 o 4 0 2 16086.86 16291.92 129.71 o 6 0 2 15977.78 16039.43 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2 2 4534.71 4416.32 20.93 o 5 2 2 149.70 154.57 2.06 o 6 2 2 4072.36 4058.04 24.65 o 7 2 2 784.69 783.11 7.79 o 8 2 2 682.28 682.50 10.10 o 9 2 2 986.17 1012.42 14.49 o -9 3 2 205.81 200.94 5.60 o -8 3 2 120.83 128.58 3.39 o -7 3 2 621.70 619.46 6.08 o -6 3 2 581.40 546.41 4.49 o -5 3 2 5644.19 5507.41 27.29 o -4 3 2 452.85 470.62 3.65 o -3 3 2 16258.72 16005.59 71.91 o -2 3 2 1251.84 1229.02 5.66 o -1 3 2 9240.83 9220.69 58.61 o 0 3 2 12799.13 12932.49 69.59 o 1 3 2 50.94 56.88 1.07 o 2 3 2 2766.75 2848.33 15.14 o 3 3 2 6821.54 6795.30 31.83 o 4 3 2 2163.34 2252.04 12.00 o 5 3 2 7572.76 7538.60 37.59 o 6 3 2 308.89 303.57 3.66 o 7 3 2 3544.07 3524.60 26.92 o 8 3 2 254.17 257.40 6.27 o 9 3 2 306.20 300.41 7.28 o -9 4 2 1964.65 1928.93 22.77 o -8 4 2 106.97 103.47 3.54 o -7 4 2 3984.85 3916.50 26.56 o -6 4 2 36.94 40.18 1.40 o -5 4 2 809.04 773.59 5.21 o -4 4 2 570.88 624.67 3.93 o -3 4 2 875.72 892.39 4.82 o -2 4 2 165.33 195.01 1.53 o -1 4 2 17905.10 18061.07 94.23 o 0 4 2 688.37 714.30 4.23 o 1 4 2 23615.65 23708.06 138.21 o 2 4 2 56.92 66.60 1.21 o 3 4 2 9843.09 9608.10 46.75 o 4 4 2 338.61 361.48 3.03 o 5 4 2 233.14 240.18 2.60 o 6 4 2 382.45 375.12 4.42 o 7 4 2 1295.22 1279.26 13.74 o 8 4 2 32.16 40.55 2.91 o 9 4 2 2045.58 2041.06 24.22 o -9 5 2 53.46 71.09 4.54 o -8 5 2 352.08 372.05 6.41 o -7 5 2 389.23 376.46 5.22 o -6 5 2 651.16 671.40 6.58 o -5 5 2 6790.43 6694.23 34.85 o -4 5 2 469.24 510.64 3.90 o -3 5 2 8515.70 8445.30 40.84 o -2 5 2 17.80 30.47 0.85 o -1 5 2 8942.44 8782.26 44.36 o 0 5 2 680.20 642.45 4.03 o 1 5 2 536.42 582.60 4.28 o 2 5 2 2183.18 2258.09 12.91 o 3 5 2 3783.84 3748.11 21.40 o 4 5 2 1059.97 1051.57 6.80 o 5 5 2 8536.99 8486.91 48.76 o 6 5 2 2.66 13.23 1.68 o 7 5 2 1644.66 1656.44 19.45 o 8 5 2 309.28 310.43 6.18 o -8 6 2 119.51 119.49 3.98 o -7 6 2 945.59 937.17 11.34 o -6 6 2 895.28 872.26 9.79 o -5 6 2 196.13 199.51 2.91 o -4 6 2 2597.53 2570.18 14.04 o -3 6 2 503.25 495.77 3.58 o -2 6 2 5397.36 5441.26 25.90 o -1 6 2 5342.98 5248.76 27.89 o 0 6 2 1772.59 1829.70 10.24 o 1 6 2 5819.34 5788.78 29.58 o 2 6 2 16.16 24.12 1.14 o 3 6 2 2088.21 2110.26 12.38 o 4 6 2 1778.22 1778.62 12.03 o 5 6 2 16.02 19.31 1.51 o 6 6 2 1929.81 1897.50 19.29 o 7 6 2 745.26 719.67 10.18 o 8 6 2 313.12 331.84 7.46 o -8 7 2 2796.72 2785.10 26.73 o -7 7 2 176.18 175.72 4.71 o -6 7 2 2999.64 2957.57 25.33 o -5 7 2 1031.21 983.82 9.68 o -4 7 2 10.16 15.40 1.09 o -3 7 2 1738.65 1693.53 9.79 o -2 7 2 2769.03 2762.67 15.24 o -1 7 2 74.90 83.52 1.54 o 0 7 2 14410.55 14430.64 71.01 o 1 7 2 260.39 260.44 2.40 o 2 7 2 9198.28 9221.49 46.98 o 3 7 2 1797.32 1780.45 12.41 o 4 7 2 3831.85 3790.98 25.50 o 5 7 2 800.30 769.88 9.51 o 6 7 2 192.93 192.53 4.83 o 7 7 2 283.82 271.48 6.62 o -7 8 2 72.78 74.72 3.74 o -6 8 2 1421.48 1420.25 16.12 o -5 8 2 87.60 88.00 2.93 o -4 8 2 4737.83 4775.38 30.38 o -3 8 2 190.47 192.10 2.45 o -2 8 2 5229.55 5243.04 27.57 o -1 8 2 61.70 62.40 1.28 o 0 8 2 1203.75 1152.07 7.28 o 1 8 2 37.64 39.13 1.24 o 2 8 2 335.65 365.39 3.52 o 3 8 2 56.42 64.29 1.99 o 4 8 2 3427.28 3441.79 26.88 o 5 8 2 45.40 54.29 3.03 o 6 8 2 3014.53 3052.63 30.97 o 7 8 2 9.07 13.41 2.55 o -6 9 2 1294.26 1295.63 14.68 o -5 9 2 330.39 335.92 6.19 o -4 9 2 207.43 207.95 3.63 o -3 9 2 355.64 373.73 4.63 o -2 9 2 1360.84 1445.69 10.04 o -1 9 2 735.29 770.97 6.01 o 0 9 2 3651.44 3802.54 20.91 o 1 9 2 0.12 3.43 0.90 o 2 9 2 4481.31 4522.01 28.88 o 3 9 2 49.19 60.71 2.14 o 4 9 2 492.11 495.47 7.77 o 5 9 2 459.34 477.71 9.63 o 6 9 2 108.31 115.82 4.80 o -5 10 2 232.91 262.70 7.37 o -4 10 2 2900.67 2966.17 25.43 o -3 10 2 117.42 100.85 2.79 o -2 10 2 1509.07 1551.78 13.04 o -1 10 2 1214.47 1199.28 9.60 o 0 10 2 100.48 96.77 2.23 o 1 10 2 1795.93 1834.99 14.98 o 2 10 2 943.43 987.21 10.12 o 3 10 2 706.85 716.87 9.06 o 4 10 2 1879.22 1907.62 19.01 o 5 10 2 5.91 7.57 2.16 o -3 11 2 3199.46 3290.24 29.84 o -2 11 2 378.12 405.24 6.75 o -1 11 2 924.16 992.88 11.69 o 0 11 2 392.66 445.89 6.29 o 1 11 2 3.02 3.34 1.47 o 2 11 2 196.01 212.35 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