#------------------------------------------------------------------------------ #$Date: 2020-04-01 08:26:30 +0300 (Wed, 01 Apr 2020) $ #$Revision: 249908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021999.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_2021999 _cell_angle_alpha 90.000 _cell_angle_beta 106.887 _cell_angle_gamma 90.000 _cell_length_a 9.4670 _cell_length_b 10.3070 _cell_length_c 16.6150 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file qs30912sup3.hkl _cod_data_source_block 2 _shelx_title ' SIR2014 run in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.36 _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 16824.38 16970.60 586.52 o 3 0 0 43832.30 44744.23 1497.21 o 4 0 0 62.59 -22.89 37.57 o 5 0 0 509.19 708.20 27.72 o 6 0 0 2081.54 2128.53 49.27 o 7 0 0 3102.25 3213.22 63.48 o 8 0 0 109.47 128.16 17.68 o 9 0 0 77.96 155.12 45.70 o 10 0 0 931.37 1061.33 47.22 o 11 0 0 224.41 244.45 35.39 o 1 1 0 433.26 506.09 62.73 o 2 1 0 31618.88 32470.65 384.10 o 3 1 0 7251.73 7544.65 84.00 o 4 1 0 2574.93 2456.64 31.66 o 5 1 0 10513.32 10664.11 121.19 o 6 1 0 213.58 192.64 12.41 o 7 1 0 208.19 211.79 13.30 o 8 1 0 1246.47 1183.43 26.77 o 9 1 0 299.95 298.97 20.90 o 10 1 0 225.52 229.58 19.18 o 11 1 0 75.30 148.85 46.94 o 1 2 0 1286.22 1416.92 30.86 o 2 2 0 3167.22 3496.82 45.27 o 3 2 0 73.18 106.29 35.02 o 4 2 0 111.88 157.69 17.78 o 5 2 0 754.42 892.24 34.26 o 6 2 0 153.93 184.37 15.86 o 7 2 0 2.79 -12.39 26.60 o 8 2 0 2.40 17.37 15.65 o 9 2 0 4.10 23.57 16.51 o 10 2 0 12.26 -16.80 27.36 o 11 2 0 38.53 13.36 31.59 o 1 3 0 1748.45 1814.74 39.18 o 2 3 0 8344.28 8249.95 121.01 o 3 3 0 678.30 756.73 44.38 o 4 3 0 3938.09 3770.43 148.85 o 5 3 0 6188.06 6133.78 116.42 o 6 3 0 42.44 65.22 13.88 o 7 3 0 979.84 851.76 39.76 o 8 3 0 692.93 606.45 21.97 o 9 3 0 218.88 214.76 21.20 o 10 3 0 24.82 60.59 23.18 o 11 3 0 60.07 43.85 30.22 o 0 4 0 7201.20 6868.30 235.85 o 1 4 0 937.26 836.91 20.50 o 2 4 0 462.86 362.29 18.24 o 3 4 0 4334.80 4000.57 63.59 o 4 4 0 4857.04 4805.30 74.38 o 5 4 0 42.24 216.11 49.94 o 6 4 0 4968.89 4754.01 156.40 o 7 4 0 3580.18 3504.47 94.72 o 8 4 0 41.71 66.74 16.11 o 9 4 0 1135.03 1157.10 32.18 o 10 4 0 463.04 438.58 27.64 o 11 4 0 19.28 -5.25 54.54 o 1 5 0 11384.42 11456.32 186.52 o 2 5 0 3467.80 3353.18 48.39 o 3 5 0 28.91 64.26 25.30 o 4 5 0 4642.43 4620.85 76.18 o 5 5 0 76.22 93.94 13.82 o 6 5 0 581.59 574.35 38.95 o 7 5 0 6.44 91.60 27.58 o 8 5 0 214.95 224.62 19.71 o 9 5 0 1383.75 1280.39 65.86 o 10 5 0 2.59 67.06 36.93 o 0 6 0 244.43 326.45 25.31 o 1 6 0 2.81 13.61 13.00 o 2 6 0 227.68 270.47 18.64 o 3 6 0 13.02 109.68 29.61 o 4 6 0 122.19 201.54 56.49 o 5 6 0 175.57 163.36 17.47 o 6 6 0 377.93 340.12 17.22 o 7 6 0 15.44 33.92 30.39 o 8 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26.74 o 8 1 1 416.03 374.29 16.69 o 9 1 1 394.65 423.26 21.80 o 10 1 1 111.35 73.12 26.88 o 11 1 1 50.70 86.65 26.73 o -11 2 1 72.16 133.09 34.81 o -10 2 1 178.16 235.69 28.92 o -9 2 1 875.57 924.53 33.19 o -8 2 1 1300.56 1338.32 33.61 o -7 2 1 155.55 146.17 23.80 o -6 2 1 2456.37 2463.52 37.62 o -5 2 1 9346.41 9473.64 140.42 o -4 2 1 338.86 388.99 30.45 o -3 2 1 5558.37 5635.06 94.55 o -2 2 1 37698.08 37772.69 680.94 o -1 2 1 434.77 476.19 40.36 o 0 2 1 1617.12 1592.68 55.37 o 1 2 1 25012.89 25480.63 285.50 o 2 2 1 5185.38 5735.69 83.25 o 3 2 1 483.78 363.68 11.52 o 4 2 1 9049.86 8717.72 114.58 o 5 2 1 2520.35 2519.84 36.73 o 6 2 1 169.74 189.22 15.25 o 7 2 1 1592.89 1642.68 58.94 o 8 2 1 1435.27 1433.57 111.65 o 9 2 1 15.44 99.00 32.73 o 10 2 1 314.10 460.42 17.74 o 11 2 1 125.15 104.04 33.73 o -11 3 1 281.79 267.23 40.32 o -10 3 1 147.98 283.51 38.07 o -9 3 1 0.35 52.49 18.83 o -8 3 1 289.55 280.23 22.27 o -7 3 1 1296.21 1324.74 43.94 o -6 3 1 2479.54 2533.58 54.01 o -5 3 1 2252.71 2044.65 69.00 o -4 3 1 9932.91 10009.42 151.18 o -3 3 1 6263.90 6105.46 121.97 o -2 3 1 5105.90 5120.15 102.18 o -1 3 1 10163.13 9225.58 217.85 o 0 3 1 6128.83 5928.60 103.71 o 2 3 1 4526.71 4286.20 64.84 o 3 3 1 922.38 784.23 31.52 o 4 3 1 1149.79 1301.87 35.89 o 5 3 1 253.06 259.26 20.72 o 6 3 1 1209.54 1118.54 27.84 o 7 3 1 607.74 534.09 37.31 o 8 3 1 90.10 133.67 21.49 o 9 3 1 251.37 272.26 42.53 o 10 3 1 78.97 79.09 24.91 o 11 3 1 15.91 -6.18 58.23 o -11 4 1 141.75 84.76 46.68 o -10 4 1 0.22 78.46 28.05 o -9 4 1 10.26 18.77 28.94 o -8 4 1 1127.24 1030.35 32.99 o -7 4 1 1561.33 1506.86 30.21 o -6 4 1 26.67 94.54 15.25 o -5 4 1 66.40 85.80 15.43 o -4 4 1 544.96 508.30 26.10 o -3 4 1 1813.17 2086.69 72.22 o -2 4 1 14.09 45.41 41.91 o -1 4 1 1388.85 1438.74 40.26 o 0 4 1 157.09 168.51 15.26 o 1 4 1 1218.87 1191.80 18.99 o 2 4 1 529.88 627.36 34.84 o 3 4 1 259.62 253.91 14.33 o 4 4 1 0.18 108.95 19.06 o 5 4 1 49.83 115.14 15.37 o 6 4 1 0.03 33.52 17.13 o 7 4 1 25.52 48.59 18.08 o 8 4 1 180.92 132.85 19.62 o 9 4 1 107.48 61.21 22.94 o 10 4 1 19.82 0.94 25.51 o 11 4 1 4.91 -17.60 59.53 o -11 5 1 11.25 26.49 39.20 o -10 5 1 182.76 166.40 28.98 o -9 5 1 263.69 235.46 22.34 o -8 5 1 346.99 281.45 29.97 o -7 5 1 3344.07 3161.77 114.62 o -6 5 1 162.98 151.38 15.83 o -5 5 1 625.71 614.29 19.22 o -4 5 1 3846.79 3761.12 133.74 o -3 5 1 62.59 61.69 16.21 o -2 5 1 39.45 43.86 18.07 o -1 5 1 10422.27 10308.29 150.72 o 0 5 1 1863.25 1756.54 45.65 o 1 5 1 934.11 995.31 56.53 o 2 5 1 1707.00 1515.36 41.46 o 3 5 1 5706.49 5902.58 85.67 o 4 5 1 194.24 224.12 19.48 o 5 5 1 1316.26 1226.69 37.57 o 6 5 1 2501.98 2403.36 77.68 o 7 5 1 34.39 69.73 96.57 o 8 5 1 276.71 275.54 19.51 o 9 5 1 83.40 116.43 22.38 o 10 5 1 109.85 117.88 44.88 o -10 6 1 49.02 -6.46 33.48 o -9 6 1 1338.09 1326.77 67.15 o -8 6 1 189.46 216.14 19.36 o -7 6 1 3.63 28.05 17.22 o -6 6 1 1811.08 1652.32 82.80 o -5 6 1 2285.83 2143.66 60.24 o -4 6 1 0.75 8.59 14.77 o -3 6 1 3383.72 3375.50 57.72 o -2 6 1 3593.12 3582.10 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27.16 79.32 21.11 o -5 8 1 1.48 34.91 32.43 o -4 8 1 9.41 11.77 11.85 o -3 8 1 15.99 43.69 15.00 o -2 8 1 32.65 82.63 24.31 o -1 8 1 35.09 74.30 25.33 o 0 8 1 0.49 19.11 20.40 o 1 8 1 0.64 58.65 15.57 o 2 8 1 52.57 64.85 13.22 o 3 8 1 353.86 359.71 19.72 o 4 8 1 40.23 66.89 58.97 o 5 8 1 86.86 90.33 20.13 o 6 8 1 175.82 171.99 27.98 o 7 8 1 0.21 32.91 26.62 o 8 8 1 26.10 42.02 35.50 o 9 8 1 13.67 31.94 32.35 o -8 9 1 32.19 15.24 42.97 o -7 9 1 183.77 195.20 46.39 o -6 9 1 54.72 31.96 40.49 o -5 9 1 219.73 221.06 27.18 o -4 9 1 395.73 420.04 16.51 o -3 9 1 1365.10 1241.40 35.42 o -2 9 1 349.38 383.44 30.38 o -1 9 1 1519.88 1558.17 38.67 o 0 9 1 1565.43 1522.67 44.33 o 1 9 1 1153.43 1144.41 35.61 o 2 9 1 566.83 511.76 32.34 o 3 9 1 167.65 166.47 20.49 o 4 9 1 0.09 8.69 19.60 o 5 9 1 246.92 245.93 32.94 o 6 9 1 773.51 642.43 52.76 o 7 9 1 12.18 8.05 57.87 o 8 9 1 406.30 411.36 42.16 o -7 10 1 253.21 270.30 35.87 o -6 10 1 867.95 890.38 65.13 o -5 10 1 697.02 761.72 31.40 o -4 10 1 70.08 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41.74 49.23 o -2 13 1 261.40 209.41 35.00 o -1 13 1 347.55 353.81 29.60 o 0 13 1 215.27 200.34 27.12 o 1 13 1 120.87 175.05 34.79 o 2 13 1 513.69 564.84 41.13 o -12 0 2 103.12 163.60 68.71 o -11 0 2 275.79 329.13 36.00 o -10 0 2 222.05 205.15 41.36 o -9 0 2 379.78 354.93 51.00 o -8 0 2 2550.51 2492.68 70.01 o -7 0 2 780.53 782.82 27.80 o -6 0 2 392.44 375.47 21.66 o -5 0 2 4255.92 4244.32 90.52 o -4 0 2 2864.00 2608.79 118.26 o -3 0 2 13.05 55.69 10.54 o -2 0 2 1102.96 1092.64 33.29 o 1 0 2 5814.84 5345.60 90.40 o 2 0 2 13737.87 14161.30 251.40 o 3 0 2 1252.46 1511.82 32.56 o 4 0 2 3684.41 3642.76 69.04 o 5 0 2 2082.08 1951.84 40.36 o 6 0 2 1049.75 1083.11 38.38 o 7 0 2 309.94 327.97 29.19 o 8 0 2 811.14 770.72 32.28 o 9 0 2 151.64 171.80 68.75 o 10 0 2 41.86 66.96 36.77 o 11 0 2 191.21 193.88 41.79 o -12 1 2 23.65 76.21 75.25 o -11 1 2 2.25 0.54 22.05 o -10 1 2 485.88 460.08 23.89 o -9 1 2 289.84 301.58 18.44 o -8 1 2 81.16 133.59 19.64 o -7 1 2 399.19 359.85 21.43 o -6 1 2 2338.88 2295.10 37.66 o -5 1 2 263.84 263.00 13.12 o -4 1 2 38.96 22.01 15.86 o -3 1 2 4642.88 4577.96 80.54 o -2 1 2 522.27 647.25 12.56 o -1 1 2 261.54 386.35 12.80 o 0 1 2 1480.09 1481.39 36.46 o 1 1 2 141.34 190.97 7.19 o 2 1 2 547.36 573.70 12.92 o 3 1 2 1319.75 1164.54 29.94 o 4 1 2 2419.86 2368.42 32.00 o 5 1 2 56.31 53.02 25.06 o 6 1 2 1278.86 1236.68 27.38 o 7 1 2 493.99 526.66 25.35 o 8 1 2 62.93 66.66 19.04 o 9 1 2 279.43 382.80 42.29 o 10 1 2 200.43 236.45 22.93 o 11 1 2 0.43 -13.93 32.19 o -11 2 2 0.79 36.11 45.14 o -10 2 2 26.09 53.46 15.68 o -9 2 2 21.87 18.46 12.30 o -8 2 2 2.52 14.14 14.81 o -7 2 2 18.20 37.13 15.00 o -6 2 2 774.18 855.77 34.32 o -5 2 2 209.26 280.46 22.44 o -4 2 2 187.59 279.99 15.32 o -3 2 2 769.03 921.11 40.10 o -2 2 2 1422.35 1787.75 55.72 o -1 2 2 975.05 833.40 20.66 o 0 2 2 913.28 974.90 19.48 o 2 2 2 1638.68 1857.68 64.84 o 3 2 2 530.58 508.73 25.84 o 4 2 2 85.05 196.84 23.18 o 5 2 2 171.49 241.07 13.01 o 6 2 2 7.30 53.12 14.43 o 7 2 2 103.52 102.55 18.66 o 8 2 2 33.96 63.53 19.64 o 9 2 2 135.67 148.26 22.29 o 10 2 2 4.37 43.37 15.05 o 11 2 2 33.64 -12.47 41.85 o -11 3 2 32.58 50.46 28.12 o -10 3 2 111.15 139.25 39.77 o -9 3 2 396.63 410.09 25.18 o -8 3 2 241.51 181.70 18.87 o -7 3 2 581.57 498.65 30.20 o -6 3 2 768.35 743.41 34.87 o -5 3 2 42.54 51.83 14.22 o -4 3 2 1475.51 1466.70 34.50 o -3 3 2 4365.04 4429.47 121.61 o -2 3 2 1472.55 1432.12 66.68 o -1 3 2 1278.27 1211.36 38.40 o 0 3 2 5723.08 5554.13 89.02 o 1 3 2 3435.89 3649.43 44.29 o 2 3 2 5.61 -10.42 10.42 o 3 3 2 2425.81 2268.93 43.33 o 4 3 2 2418.34 2431.23 96.28 o 5 3 2 22.53 43.48 25.05 o 6 3 2 945.27 843.64 71.81 o 7 3 2 1421.47 1267.31 32.20 o 8 3 2 30.07 45.08 26.30 o 9 3 2 516.07 574.27 41.58 o 10 3 2 192.79 163.21 28.80 o 11 3 2 37.55 -29.22 39.86 o -11 4 2 83.13 129.58 29.08 o -10 4 2 31.25 75.88 29.59 o -9 4 2 60.78 75.02 20.30 o -8 4 2 410.82 399.82 31.84 o -7 4 2 1562.46 1496.25 61.58 o -6 4 2 282.86 215.09 16.62 o -5 4 2 2876.32 2684.29 70.67 o -4 4 2 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