#------------------------------------------------------------------------------ #$Date: 2016-06-11 04:57:03 +0300 (Sat, 11 Jun 2016) $ #$Revision: 183339 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020521.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_2020521 _cell_angle_alpha 90.000 _cell_angle_beta 105.987 _cell_angle_gamma 90.000 _cell_length_a 13.9227 _cell_length_b 12.3500 _cell_length_c 19.7966 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8033 _cod_data_source_file ly3032Isup2.hkl _cod_data_source_block I _shelx_title ' kaz01 in P2(1)/n at 123K SNova v31d noerr small cell shelxt' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.43 _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 1 0 0 3971.63 3820.99 46.29 o 2 0 0 115215.05 108881.20 587.89 o 3 0 0 3991.80 4319.89 34.98 o 4 0 0 9232.75 8925.02 101.85 o 5 0 0 15993.35 15976.38 85.37 o 6 0 0 16717.80 16629.47 147.81 o 7 0 0 10055.51 10073.01 75.19 o 8 0 0 8814.96 8693.17 99.22 o 9 0 0 10321.32 9825.99 129.81 o 10 0 0 2479.31 2389.86 38.69 o 11 0 0 6256.32 6384.69 52.08 o 12 0 0 2185.61 2037.14 25.77 o 13 0 0 2796.02 2676.90 34.51 o 14 0 0 1439.09 1505.91 37.94 o 15 0 0 1861.03 1904.14 28.14 o 16 0 0 472.90 430.66 11.01 o 1 1 0 7855.70 8063.80 52.40 o 2 1 0 444.83 491.40 5.68 o 3 1 0 1302.48 1391.61 14.41 o 4 1 0 15.37 10.51 4.55 o 5 1 0 1269.75 1060.35 12.33 o 6 1 0 1950.15 2446.04 40.83 o 7 1 0 16205.61 16858.31 132.42 o 8 1 0 146.43 90.63 15.49 o 9 1 0 5917.53 5761.85 92.73 o 10 1 0 2555.99 2551.60 35.84 o 11 1 0 1052.36 1114.73 14.98 o 12 1 0 839.63 816.80 15.64 o 13 1 0 873.80 885.02 15.11 o 14 1 0 1302.44 1329.48 15.08 o 15 1 0 73.89 106.21 9.95 o 16 1 0 600.62 578.61 14.97 o 0 2 0 3147.47 3011.02 32.17 o 1 2 0 46.98 53.39 5.72 o 2 2 0 3219.52 3317.97 35.18 o 3 2 0 3942.47 3729.00 32.37 o 4 2 0 547.50 437.93 8.55 o 5 2 0 1595.08 1557.45 13.67 o 6 2 0 573.77 517.03 11.32 o 7 2 0 351.97 268.15 13.37 o 8 2 0 576.71 524.56 20.56 o 9 2 0 2306.94 2220.62 23.71 o 10 2 0 9.02 16.49 5.15 o 11 2 0 702.67 720.32 11.51 o 12 2 0 27.44 38.85 8.15 o 13 2 0 1493.26 1520.92 17.23 o 14 2 0 152.60 138.45 11.87 o 15 2 0 961.01 984.94 13.47 o 16 2 0 65.03 55.24 7.80 o 1 3 0 26659.31 26216.94 190.05 o 2 3 0 4144.53 4251.56 28.79 o 3 3 0 2538.64 2400.44 28.15 o 4 3 0 2411.61 2380.92 36.45 o 5 3 0 191.06 146.39 8.29 o 6 3 0 73.35 62.70 9.14 o 7 3 0 12729.02 12762.12 116.23 o 8 3 0 5267.56 5336.55 68.10 o 9 3 0 3334.91 3270.18 28.66 o 10 3 0 3636.82 3674.28 32.58 o 11 3 0 972.72 958.68 17.22 o 12 3 0 3331.34 3319.33 23.07 o 13 3 0 333.09 296.92 12.71 o 14 3 0 3776.58 3930.13 48.63 o 15 3 0 85.17 87.22 8.26 o 16 3 0 1768.48 1663.97 23.35 o 0 4 0 6784.09 6786.12 98.82 o 1 4 0 20561.11 20316.67 124.41 o 2 4 0 470.77 443.14 11.40 o 3 4 0 3102.25 3447.89 26.46 o 4 4 0 1308.59 1207.74 16.66 o 5 4 0 35.71 60.34 9.50 o 6 4 0 1135.83 1190.54 21.60 o 7 4 0 304.96 364.65 18.95 o 8 4 0 175.16 166.67 24.20 o 9 4 0 99.34 123.12 6.39 o 10 4 0 1516.29 1429.11 19.09 o 11 4 0 682.46 665.36 11.18 o 12 4 0 183.14 220.35 10.11 o 13 4 0 9.69 13.55 8.72 o 14 4 0 276.61 274.50 14.00 o 15 4 0 148.19 122.82 9.32 o 16 4 0 7.74 -3.90 11.23 o 1 5 0 30317.66 29437.15 191.96 o 2 5 0 187.20 186.59 11.23 o 3 5 0 19517.65 18870.28 111.60 o 4 5 0 1655.20 1691.44 22.06 o 5 5 0 16210.77 16984.73 106.23 o 6 5 0 6829.71 6882.43 75.27 o 7 5 0 3935.49 3790.22 50.98 o 8 5 0 2532.19 2483.34 25.89 o 9 5 0 3415.50 3274.65 22.81 o 10 5 0 3258.38 3186.05 34.44 o 11 5 0 2290.22 2433.64 20.17 o 12 5 0 1737.99 1734.31 17.71 o 13 5 0 945.64 962.64 15.15 o 14 5 0 1616.95 1658.30 22.92 o 15 5 0 310.18 320.03 9.34 o 0 6 0 15316.43 14235.17 88.09 o 1 6 0 6009.42 6332.09 58.52 o 2 6 0 12267.94 11142.97 75.53 o 3 6 0 2736.38 2866.40 30.37 o 4 6 0 10032.87 9973.12 51.73 o 5 6 0 382.91 313.23 12.53 o 6 6 0 5926.29 5711.75 70.60 o 7 6 0 2394.05 2421.82 31.79 o 8 6 0 3125.71 3154.27 27.86 o 9 6 0 1827.10 1770.16 21.85 o 10 6 0 2099.80 2134.87 21.99 o 11 6 0 1237.02 1277.77 18.67 o 12 6 0 975.51 939.69 15.88 o 13 6 0 1399.07 1496.65 31.15 o 14 6 0 286.68 280.64 12.76 o 15 6 0 1489.47 1396.80 13.95 o 1 7 0 1715.89 1849.97 38.77 o 2 7 0 1323.12 1546.05 28.52 o 3 7 0 626.94 609.21 17.25 o 4 7 0 37.86 31.74 10.89 o 5 7 0 24.03 16.87 10.51 o 6 7 0 1607.03 1542.47 11.89 o 7 7 0 2488.67 2489.78 26.85 o 8 7 0 941.26 906.42 10.25 o 9 7 0 1703.67 1677.75 14.25 o 10 7 0 1146.36 1188.10 14.85 o 11 7 0 191.83 196.68 12.19 o 12 7 0 49.91 63.39 12.74 o 13 7 0 244.88 263.65 9.64 o 14 7 0 12.10 6.98 11.78 o 0 8 0 460.43 468.43 29.42 o 1 8 0 263.77 251.80 16.35 o 2 8 0 4492.81 4592.22 44.98 o 3 8 0 430.82 448.95 17.81 o 4 8 0 2958.36 2950.09 27.97 o 5 8 0 330.56 327.53 7.34 o 6 8 0 2004.70 2036.70 13.56 o 7 8 0 1144.32 1210.67 17.38 o 8 8 0 1809.34 1827.97 16.01 o 9 8 0 3182.71 3234.69 20.54 o 10 8 0 1475.71 1532.49 16.20 o 11 8 0 2556.01 2754.69 28.68 o 12 8 0 151.69 146.11 14.40 o 13 8 0 1721.99 1820.01 24.62 o 14 8 0 45.71 52.15 8.74 o 1 9 0 199.38 215.49 6.48 o 2 9 0 841.79 865.65 9.42 o 3 9 0 508.39 537.62 10.07 o 4 9 0 178.03 194.09 5.59 o 5 9 0 14.25 16.24 5.76 o 6 9 0 73.33 82.13 7.27 o 7 9 0 24.92 28.42 7.89 o 8 9 0 1929.36 1944.89 17.01 o 9 9 0 10.24 12.72 7.86 o 10 9 0 488.67 502.62 14.86 o 11 9 0 210.41 227.78 9.79 o 12 9 0 170.36 170.23 8.72 o 13 9 0 48.51 36.80 9.73 o 0 10 0 325.96 323.11 8.13 o 1 10 0 99.80 99.50 8.13 o 2 10 0 3016.97 3130.59 24.64 o 3 10 0 184.08 213.48 7.56 o 4 10 0 5754.15 5963.32 76.04 o 5 10 0 340.33 370.87 9.67 o 6 10 0 3029.47 3034.72 19.65 o 7 10 0 761.18 807.12 17.96 o 8 10 0 3727.91 3774.09 28.43 o 9 10 0 1327.63 1352.24 16.87 o 10 10 0 1870.72 1970.21 24.57 o 11 10 0 1269.63 1365.44 23.65 o 12 10 0 689.07 608.32 19.27 o 1 11 0 14630.12 15099.08 49.72 o 2 11 0 555.74 582.41 12.30 o 3 11 0 9880.08 9805.64 41.06 o 4 11 0 2065.02 2089.96 23.91 o 5 11 0 5821.27 5679.73 33.37 o 6 11 0 5538.89 5467.21 66.39 o 7 11 0 2112.63 2243.52 16.38 o 8 11 0 2448.13 2652.53 24.67 o 9 11 0 1685.02 1733.73 23.35 o 10 11 0 491.84 527.00 12.22 o 11 11 0 706.36 691.09 17.03 o 0 12 0 91.30 107.83 14.89 o 1 12 0 2.77 9.20 8.41 o 2 12 0 233.42 215.17 9.95 o 3 12 0 0.77 7.25 8.76 o 4 12 0 533.52 564.97 13.04 o 5 12 0 7.05 6.37 9.08 o 6 12 0 1055.33 1074.76 13.83 o 7 12 0 69.11 70.74 7.41 o 8 12 0 1535.99 1522.96 21.70 o 9 12 0 91.96 98.15 16.20 o 10 12 0 737.40 735.90 13.29 o 1 13 0 319.88 351.39 11.10 o 2 13 0 66.68 70.64 8.34 o 3 13 0 987.72 988.35 16.48 o 4 13 0 211.90 226.24 9.19 o 5 13 0 1021.94 1001.82 11.61 o 6 13 0 179.63 202.76 9.61 o 7 13 0 576.03 584.50 11.71 o 8 13 0 552.33 626.76 14.54 o 0 14 0 701.61 717.27 21.03 o 1 14 0 373.75 325.06 8.31 o 2 14 0 557.82 515.35 10.09 o 3 14 0 116.27 110.09 7.79 o 4 14 0 164.66 152.79 8.09 o 5 14 0 268.58 273.54 8.28 o 6 14 0 972.38 965.15 13.25 o 1 15 0 11.84 8.58 6.28 o 2 15 0 17.80 18.08 8.36 o 3 15 0 186.94 211.17 13.01 o -16 1 1 773.75 707.23 12.03 o -15 1 1 749.20 766.90 19.86 o -14 1 1 1081.73 1188.71 18.84 o -13 1 1 2611.02 2573.46 29.34 o -12 1 1 2607.36 2428.20 20.52 o -11 1 1 534.41 489.00 13.11 o -10 1 1 2196.50 2186.92 32.04 o -9 1 1 1258.24 1368.81 50.60 o -8 1 1 6507.26 6151.11 47.70 o -7 1 1 2369.12 2430.81 30.57 o -6 1 1 11013.14 11039.36 99.96 o -5 1 1 438.64 513.63 7.74 o -4 1 1 14409.00 14193.41 92.64 o -3 1 1 5512.66 5565.62 35.25 o -2 1 1 35532.50 35466.48 241.85 o -1 1 1 1666.81 1767.27 14.35 o 0 1 1 12964.67 13536.53 65.19 o 1 1 1 27131.20 26286.04 176.74 o 2 1 1 4345.25 4260.37 29.54 o 3 1 1 41228.33 40941.34 234.11 o 4 1 1 20148.96 20030.90 100.72 o 5 1 1 9758.90 9778.24 91.86 o 6 1 1 62.27 55.84 10.06 o 7 1 1 6288.80 5772.99 81.06 o 8 1 1 47.14 47.00 16.37 o 9 1 1 4898.28 4782.46 66.74 o 10 1 1 42.92 51.57 7.54 o 11 1 1 2837.66 2950.90 20.91 o 12 1 1 17.64 16.29 9.01 o 13 1 1 2460.13 2387.30 20.78 o 14 1 1 29.24 30.99 8.84 o 15 1 1 1796.02 1864.71 14.55 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1 583.69 557.87 12.62 o -16 3 1 9.72 5.76 8.82 o -15 3 1 196.92 179.25 9.30 o -14 3 1 401.35 403.17 12.26 o -13 3 1 346.88 356.31 15.21 o -12 3 1 276.96 283.11 9.40 o -11 3 1 805.00 733.42 9.81 o -10 3 1 780.24 763.68 9.47 o -9 3 1 23.71 23.30 6.83 o -8 3 1 1353.77 1355.40 33.12 o -7 3 1 7.50 10.16 9.80 o -6 3 1 155.75 86.00 9.23 o -5 3 1 80.51 97.54 8.55 o -4 3 1 24.34 26.03 8.40 o -3 3 1 5087.16 5212.46 40.95 o -2 3 1 21787.07 22452.07 139.05 o -1 3 1 793.19 740.75 9.38 o 0 3 1 17290.25 17306.42 60.56 o 1 3 1 12130.56 12119.97 49.71 o 2 3 1 2022.17 2056.95 27.50 o 3 3 1 982.24 806.46 24.79 o 4 3 1 66.98 31.15 5.83 o 5 3 1 1382.35 1659.09 17.72 o 6 3 1 1276.17 1513.64 20.96 o 7 3 1 2774.39 2687.36 41.98 o 8 3 1 53.05 47.24 17.26 o 9 3 1 1307.98 1286.94 11.16 o 10 3 1 80.50 83.55 7.18 o 11 3 1 1467.70 1417.32 14.49 o 12 3 1 102.52 73.76 7.91 o 13 3 1 1201.55 1187.73 17.43 o 14 3 1 7.21 4.60 11.26 o 15 3 1 194.20 191.25 8.74 o 16 3 1 2.10 2.36 6.60 o -16 4 1 1329.38 1254.56 16.03 o -15 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-13 5 1 25.65 18.96 8.92 o -12 5 1 18.38 24.95 9.68 o -11 5 1 196.68 193.06 8.10 o -10 5 1 47.72 53.18 6.35 o -9 5 1 7.53 12.43 5.69 o -8 5 1 68.02 70.29 6.26 o -7 5 1 74.89 88.11 15.93 o -6 5 1 1944.68 1898.44 30.80 o -5 5 1 1944.23 2132.61 22.81 o -4 5 1 1676.95 1640.45 19.86 o -3 5 1 416.73 457.78 14.16 o -2 5 1 2212.42 1921.45 21.23 o -1 5 1 1322.52 1325.59 15.61 o 0 5 1 22240.81 22162.30 118.48 o 1 5 1 21838.94 21945.92 127.08 o 2 5 1 108.41 78.15 9.57 o 3 5 1 7188.33 7162.21 42.50 o 4 5 1 396.35 345.59 12.47 o 5 5 1 4649.26 4498.03 35.95 o 6 5 1 137.44 107.44 11.36 o 7 5 1 56.98 84.11 13.90 o 8 5 1 108.29 108.50 5.99 o 9 5 1 84.90 79.56 6.85 o 10 5 1 163.77 189.52 10.15 o 11 5 1 330.98 341.64 12.62 o 12 5 1 63.33 62.24 9.33 o 13 5 1 183.75 184.08 10.40 o 14 5 1 98.26 97.39 13.09 o 15 5 1 153.87 140.47 7.48 o -15 6 1 671.52 692.91 12.00 o -14 6 1 246.06 258.12 13.91 o -13 6 1 855.11 894.32 14.91 o -12 6 1 504.13 502.82 11.65 o -11 6 1 48.00 59.76 7.73 o -10 6 1 357.54 360.17 10.50 o -9 6 1 101.40 118.85 6.53 o -8 6 1 568.16 530.28 8.19 o -7 6 1 774.46 697.77 9.65 o -6 6 1 2436.52 2392.41 35.99 o -5 6 1 8068.49 8281.21 51.96 o -4 6 1 53.45 45.38 10.74 o -3 6 1 10099.62 9535.77 72.42 o -2 6 1 7.71 13.47 10.45 o -1 6 1 5644.50 5255.88 64.49 o 0 6 1 5746.52 5374.05 52.83 o 1 6 1 1426.77 1060.16 18.80 o 2 6 1 7396.10 7453.78 50.88 o 3 6 1 1940.85 1841.59 23.52 o 4 6 1 10084.68 9976.33 75.37 o 5 6 1 319.47 311.18 15.44 o 6 6 1 7414.49 7475.42 115.33 o 7 6 1 85.95 77.88 5.39 o 8 6 1 467.09 478.58 16.08 o 9 6 1 12.50 14.92 6.50 o 10 6 1 57.34 71.92 8.91 o 11 6 1 24.13 27.92 10.22 o 12 6 1 896.78 903.33 15.58 o 13 6 1 76.69 64.97 10.27 o 14 6 1 331.65 345.12 12.51 o 15 6 1 91.53 83.01 8.11 o -14 7 1 1507.10 1449.67 21.86 o -13 7 1 1366.30 1401.01 21.69 o -12 7 1 6303.42 6274.27 78.00 o -11 7 1 2341.45 2339.50 22.61 o -10 7 1 6883.50 6815.09 36.81 o -9 7 1 2004.91 2084.75 15.55 o -8 7 1 4911.03 4845.78 35.74 o -7 7 1 78.69 74.83 6.10 o -6 7 1 9333.89 9382.21 70.08 o -5 7 1 403.93 444.97 17.90 o -4 7 1 19002.18 19612.88 173.28 o -3 7 1 43.09 70.80 11.58 o -2 7 1 10452.44 10043.92 65.15 o -1 7 1 529.41 481.52 19.94 o 0 7 1 3189.55 2564.49 35.41 o 1 7 1 993.21 857.19 25.55 o 2 7 1 11549.54 11988.85 78.40 o 3 7 1 1355.64 1294.82 21.60 o 4 7 1 4621.98 4535.85 40.37 o 5 7 1 5979.12 5967.35 75.94 o 6 7 1 2580.01 2492.44 22.73 o 7 7 1 6228.35 6342.61 27.41 o 8 7 1 3053.87 3125.93 34.65 o 9 7 1 5963.75 6069.84 35.33 o 10 7 1 329.39 343.97 10.21 o 11 7 1 3610.38 3723.77 40.45 o 12 7 1 4.82 15.13 11.81 o 13 7 1 3089.36 3105.89 55.04 o 14 7 1 301.39 296.14 15.67 o -14 8 1 49.18 57.87 9.70 o -13 8 1 117.53 129.10 15.87 o -12 8 1 82.83 115.32 14.79 o -11 8 1 540.29 548.02 11.54 o -10 8 1 44.08 62.73 7.82 o -9 8 1 62.39 59.96 8.72 o -8 8 1 64.59 61.90 8.60 o -7 8 1 129.40 114.65 7.18 o -6 8 1 3.88 8.76 5.98 o -5 8 1 812.63 782.93 12.68 o -4 8 1 620.40 706.15 11.19 o -3 8 1 3.49 17.19 15.65 o -2 8 1 962.86 986.93 25.44 o -1 8 1 1.59 10.67 14.45 o 0 8 1 219.00 250.41 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