#------------------------------------------------------------------------------ #$Date: 2016-12-09 04:09:15 +0200 (Fri, 09 Dec 2016) $ #$Revision: 189010 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020692.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_2020692 _cell_angle_alpha 90.000 _cell_angle_beta 94.824 _cell_angle_gamma 90.000 _cell_length_a 7.3791 _cell_length_b 18.7801 _cell_length_c 14.7018 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.6647 _cod_data_source_file fn32253sup5.hkl _cod_data_source_block 3 _shelx_title ' MYS4479 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.11 _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 22308.89 22423.09 420.32 o 2 0 0 2648.85 2862.91 71.79 o 3 0 0 16287.36 16133.43 313.95 o 4 0 0 4114.67 3602.82 141.52 o 5 0 0 1633.01 1569.14 100.09 o 6 0 0 279.76 203.19 40.26 o 7 0 0 3.20 32.12 27.06 o 8 0 0 1630.38 1563.42 124.58 o 9 0 0 414.17 416.36 73.62 o 10 0 0 67.42 18.11 31.60 o 1 1 0 2526.09 2706.68 72.59 o 2 1 0 9140.85 8968.62 100.83 o 3 1 0 7681.72 7909.26 115.27 o 4 1 0 16587.05 17409.75 564.11 o 5 1 0 3265.96 3353.81 105.58 o 6 1 0 130.67 154.71 27.20 o 7 1 0 378.43 340.48 39.97 o 8 1 0 162.73 166.76 33.06 o 9 1 0 320.47 346.30 46.18 o 10 1 0 2.69 3.22 28.71 o 1 2 0 1585.37 1841.95 29.94 o 2 2 0 4224.03 4001.15 54.76 o 3 2 0 20845.94 21300.19 447.43 o 4 2 0 352.74 393.77 31.09 o 5 2 0 1001.30 962.72 54.86 o 6 2 0 5168.72 4977.59 143.75 o 7 2 0 2501.95 2590.52 177.60 o 8 2 0 284.49 262.17 38.18 o 9 2 0 54.14 63.59 32.85 o 10 2 0 99.21 72.79 31.20 o 1 3 0 1950.89 2071.88 34.69 o 2 3 0 8849.17 9038.47 220.35 o 3 3 0 4921.54 5309.63 129.07 o 4 3 0 30.61 72.91 59.58 o 5 3 0 3.07 11.55 30.76 o 6 3 0 606.47 594.37 46.67 o 7 3 0 4726.79 4820.69 348.75 o 8 3 0 80.90 95.98 28.62 o 9 3 0 9.58 17.84 21.84 o 10 3 0 210.92 267.08 44.20 o 0 4 0 17081.20 18941.57 347.87 o 1 4 0 4594.72 5377.61 60.30 o 2 4 0 3165.06 3554.36 84.66 o 3 4 0 2915.70 3184.04 122.02 o 4 4 0 729.35 768.63 49.27 o 5 4 0 938.33 869.35 67.92 o 6 4 0 1900.40 2028.12 86.69 o 7 4 0 0.98 -6.44 19.78 o 8 4 0 43.25 25.87 19.92 o 9 4 0 259.69 267.87 41.19 o 10 4 0 5.91 5.93 46.09 o 1 5 0 13099.18 13536.42 182.52 o 2 5 0 11224.49 11111.12 191.41 o 3 5 0 999.28 1009.21 66.36 o 4 5 0 635.99 616.61 78.42 o 5 5 0 2383.03 2383.68 124.29 o 6 5 0 539.08 431.45 38.11 o 7 5 0 1433.75 1309.50 77.41 o 8 5 0 251.80 209.32 35.60 o 9 5 0 187.75 156.75 33.31 o 10 5 0 1289.72 1608.06 103.87 o 0 6 0 39.66 56.56 8.18 o 1 6 0 1326.04 1490.42 30.39 o 2 6 0 3632.21 3647.28 92.21 o 3 6 0 481.02 719.12 273.88 o 4 6 0 1949.77 1831.38 129.50 o 5 6 0 1779.40 1701.41 72.06 o 6 6 0 388.00 341.68 36.01 o 7 6 0 892.63 963.21 64.97 o 8 6 0 1970.43 2035.11 104.48 o 9 6 0 178.90 182.93 71.90 o 10 6 0 338.61 363.60 69.11 o 1 7 0 23250.56 25588.33 390.34 o 2 7 0 298.80 373.83 27.07 o 3 7 0 1626.00 1395.56 61.24 o 4 7 0 15839.86 15962.60 410.05 o 5 7 0 2400.24 2345.55 105.08 o 6 7 0 537.12 544.44 65.70 o 7 7 0 3018.10 2955.02 146.99 o 8 7 0 983.69 995.36 78.09 o 9 7 0 1.61 23.94 23.81 o 10 7 0 17.67 -23.17 40.26 o 0 8 0 33925.80 37538.52 502.58 o 1 8 0 17357.21 18751.67 195.85 o 2 8 0 14.73 12.69 6.62 o 3 8 0 2994.06 3112.00 124.73 o 4 8 0 4649.31 4579.91 183.61 o 5 8 0 79.13 143.63 94.04 o 6 8 0 52.88 15.48 18.48 o 7 8 0 678.96 691.32 53.26 o 8 8 0 1157.29 1211.83 77.44 o 9 8 0 319.28 337.02 43.98 o 10 8 0 49.36 90.56 48.03 o 1 9 0 4893.73 4864.58 70.47 o 2 9 0 926.13 868.41 32.87 o 3 9 0 6243.78 6740.88 183.61 o 4 9 0 1077.10 969.70 59.22 o 5 9 0 2661.46 2764.44 440.15 o 6 9 0 17.51 20.19 20.68 o 7 9 0 113.97 118.57 26.61 o 8 9 0 2.17 2.24 41.36 o 9 9 0 457.35 505.60 85.50 o 0 10 0 6807.50 7022.48 421.09 o 1 10 0 643.36 597.87 21.64 o 2 10 0 3740.75 3521.30 90.55 o 3 10 0 6890.47 7577.45 414.52 o 4 10 0 487.57 471.22 42.97 o 5 10 0 2810.93 2520.87 197.36 o 6 10 0 691.11 694.66 66.40 o 7 10 0 234.58 247.48 34.34 o 8 10 0 424.20 474.33 49.18 o 9 10 0 8.86 48.40 42.60 o 1 11 0 164.70 191.43 13.83 o 2 11 0 153.74 156.63 27.22 o 3 11 0 1766.40 1811.85 76.46 o 4 11 0 1996.54 2031.00 89.61 o 5 11 0 1061.18 1053.51 120.18 o 6 11 0 10.31 11.64 14.86 o 7 11 0 1.47 33.09 24.45 o 8 11 0 34.77 10.12 40.70 o 9 11 0 61.33 157.58 59.98 o 0 12 0 142.73 151.28 23.17 o 1 12 0 579.98 586.75 22.53 o 2 12 0 5647.37 5574.24 148.79 o 3 12 0 2759.47 2640.56 170.93 o 4 12 0 83.58 72.63 21.07 o 5 12 0 2533.21 2190.47 117.51 o 6 12 0 7961.19 8003.18 494.71 o 7 12 0 8.23 51.77 36.08 o 8 12 0 317.39 318.90 71.42 o 9 12 0 85.18 80.51 39.45 o 1 13 0 7653.86 7862.37 152.65 o 2 13 0 8409.55 8703.46 157.40 o 3 13 0 7453.21 7257.49 307.10 o 4 13 0 100.73 93.47 23.33 o 5 13 0 111.68 84.69 36.19 o 6 13 0 92.26 201.87 50.45 o 7 13 0 37.52 29.55 29.26 o 8 13 0 20.88 37.40 27.28 o 9 13 0 87.37 73.47 42.02 o 0 14 0 7965.63 7918.97 215.14 o 1 14 0 9151.93 9363.86 272.35 o 2 14 0 144.72 149.72 24.72 o 3 14 0 223.94 231.61 35.09 o 4 14 0 390.62 338.56 36.92 o 5 14 0 5.89 14.76 18.04 o 6 14 0 75.44 137.64 46.56 o 7 14 0 442.82 489.68 75.45 o 8 14 0 631.88 636.41 88.73 o 9 14 0 100.70 176.79 56.39 o 1 15 0 459.42 484.14 27.51 o 2 15 0 298.63 295.61 33.31 o 3 15 0 769.17 728.88 54.05 o 4 15 0 6492.29 6530.80 181.16 o 5 15 0 3747.13 3936.86 143.17 o 6 15 0 9.41 84.33 34.83 o 7 15 0 426.09 352.41 66.80 o 8 15 0 292.72 317.73 62.18 o 0 16 0 138.07 106.11 22.66 o 1 16 0 6340.59 6855.35 126.00 o 2 16 0 96.26 121.54 24.51 o 3 16 0 0.55 27.45 16.64 o 4 16 0 18.54 32.74 16.51 o 5 16 0 323.94 316.15 40.35 o 6 16 0 1.57 28.60 29.26 o 7 16 0 98.46 203.34 55.51 o 8 16 0 29.18 28.16 32.70 o 1 17 0 1590.99 1702.59 55.39 o 2 17 0 545.90 555.53 45.22 o 3 17 0 75.99 75.23 19.66 o 4 17 0 1170.11 1142.49 116.59 o 5 17 0 368.00 299.84 41.19 o 6 17 0 1254.52 1283.68 118.94 o 7 17 0 57.86 41.72 31.09 o 8 17 0 192.18 152.74 52.21 o 0 18 0 134.77 109.52 19.27 o 1 18 0 425.08 448.41 39.26 o 2 18 0 1534.48 1682.40 131.92 o 3 18 0 816.92 811.90 60.23 o 4 18 0 886.99 894.76 64.55 o 5 18 0 62.90 24.47 34.43 o 6 18 0 155.20 136.46 40.11 o 7 18 0 291.77 311.72 66.88 o 8 18 0 31.10 18.19 30.50 o 1 19 0 135.34 139.29 23.32 o 2 19 0 2653.90 2764.60 138.52 o 3 19 0 1.43 7.92 39.85 o 4 19 0 0.50 31.31 17.16 o 5 19 0 6.03 -6.41 20.10 o 6 19 0 2.88 -35.20 35.20 o 7 19 0 588.06 616.54 93.05 o 0 20 0 12.55 -3.23 22.07 o 1 20 0 42.56 59.91 29.84 o 2 20 0 1117.39 1154.45 70.76 o 3 20 0 2133.49 2212.48 113.18 o 4 20 0 414.78 368.26 46.31 o 5 20 0 904.22 819.95 70.01 o 6 20 0 1449.76 1644.82 146.07 o 7 20 0 138.13 100.09 42.97 o 1 21 0 289.08 351.17 66.88 o 2 21 0 758.28 647.63 88.58 o 3 21 0 1031.66 1052.32 72.16 o 4 21 0 222.40 221.20 36.80 o 5 21 0 171.77 174.52 32.10 o 6 21 0 2.39 36.96 31.24 o 7 21 0 76.60 56.17 37.40 o 0 22 0 2372.75 2577.26 168.80 o 1 22 0 52.06 58.27 28.68 o 2 22 0 42.33 55.51 24.64 o 3 22 0 386.47 401.69 73.33 o 4 22 0 227.71 178.36 31.87 o 5 22 0 726.71 725.45 66.85 o 6 22 0 8.39 -32.70 32.70 o 1 23 0 409.33 507.24 52.83 o 2 23 0 25.80 27.35 31.09 o 3 23 0 23.11 28.89 37.69 o 4 23 0 669.24 627.47 84.11 o 5 23 0 243.20 207.08 51.84 o 0 24 0 169.06 139.03 44.14 o 1 24 0 33.61 44.67 24.41 o 2 24 0 151.56 107.65 34.98 o 3 24 0 165.60 97.89 40.26 o 4 24 0 0.91 -42.90 42.90 o 5 24 0 326.66 307.90 67.75 o 1 25 0 2.42 17.65 22.11 o 2 25 0 473.51 483.95 57.71 o 3 25 0 269.61 228.86 49.64 o 4 25 0 195.15 155.02 47.15 o 0 26 0 4.87 24.05 34.76 o 1 26 0 72.11 92.94 28.22 o 2 26 0 60.16 56.00 22.77 o 3 26 0 0.13 2.27 23.61 o 1 27 0 367.05 422.50 54.44 o 2 27 0 725.98 739.70 68.63 o -10 1 1 307.02 334.90 47.78 o -9 1 1 157.15 177.71 35.55 o -8 1 1 99.48 91.15 25.29 o -7 1 1 58.61 68.11 20.38 o -6 1 1 632.08 603.68 45.09 o -5 1 1 16.63 36.32 16.00 o -4 1 1 9051.03 9219.20 178.26 o -3 1 1 20.23 24.11 10.17 o -2 1 1 11511.01 12272.77 131.41 o -1 1 1 6465.86 7247.78 89.37 o 1 1 1 145.57 140.12 5.83 o 2 1 1 38.62 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6053.91 6395.03 119.73 o 0 6 1 1606.52 1635.80 34.58 o 1 6 1 5318.95 5776.80 76.98 o 2 6 1 13.72 37.25 12.05 o 3 6 1 170.18 169.07 15.51 o 4 6 1 2815.38 3295.50 146.36 o 5 6 1 157.21 185.42 36.52 o 6 6 1 621.99 664.19 50.35 o 7 6 1 8.19 -8.86 19.58 o 8 6 1 81.19 95.43 29.52 o 9 6 1 10.61 9.10 17.60 o 10 6 1 76.13 114.97 34.10 o -10 7 1 26.17 -3.01 31.53 o -9 7 1 6.48 16.00 18.80 o -8 7 1 2.08 -28.93 28.93 o -7 7 1 528.42 455.13 43.99 o -6 7 1 3023.95 2848.43 123.70 o -5 7 1 65.48 68.58 63.17 o -4 7 1 2517.50 2343.74 75.42 o -3 7 1 111.98 151.90 15.17 o -2 7 1 10538.12 10564.36 178.78 o -1 7 1 603.20 551.31 56.03 o 0 7 1 15309.28 15981.62 271.98 o 1 7 1 3019.86 3027.33 54.62 o 2 7 1 4432.42 4409.16 83.99 o 3 7 1 6.21 14.48 6.11 o 4 7 1 513.95 1189.01 101.71 o 5 7 1 2743.48 2632.47 147.68 o 6 7 1 17.98 1.43 16.33 o 7 7 1 207.84 175.26 28.47 o 8 7 1 352.67 371.06 44.39 o 9 7 1 3.69 2.97 21.15 o 10 7 1 58.09 43.04 19.60 o -10 8 1 10.83 35.42 31.60 o -9 8 1 2.05 14.84 18.22 o -8 8 1 266.09 268.81 37.65 o -7 8 1 866.82 829.27 74.17 o -6 8 1 445.86 440.08 38.79 o -5 8 1 2007.42 1722.14 172.03 o -4 8 1 15.84 12.18 10.03 o -3 8 1 588.89 650.90 53.27 o -2 8 1 275.58 253.01 21.62 o -1 8 1 12.69 13.01 4.08 o 0 8 1 16159.18 17024.54 174.10 o 1 8 1 6.67 27.32 6.48 o 2 8 1 1760.53 1814.38 50.89 o 3 8 1 1853.69 1507.78 171.35 o 4 8 1 71.58 63.45 73.66 o 5 8 1 432.43 411.00 57.12 o 6 8 1 168.14 125.60 22.72 o 7 8 1 1637.11 1618.46 159.93 o 8 8 1 467.90 389.98 48.06 o 9 8 1 177.87 227.32 38.66 o -9 9 1 64.45 46.34 43.41 o -8 9 1 104.43 121.70 27.58 o -7 9 1 51.04 38.54 18.22 o -6 9 1 277.60 239.09 29.77 o -5 9 1 4793.94 4444.30 293.20 o -4 9 1 2451.65 2205.22 261.93 o -3 9 1 4468.47 4523.60 179.14 o -2 9 1 1406.46 1317.55 55.92 o -1 9 1 9250.91 8701.18 392.60 o 0 9 1 10.44 8.23 5.31 o 1 9 1 88.70 79.36 8.84 o 2 9 1 906.75 1020.13 49.62 o 3 9 1 641.00 624.66 43.74 o 4 9 1 5505.76 5648.85 153.17 o 5 9 1 2394.05 2732.93 152.30 o 6 9 1 315.83 282.50 33.21 o 7 9 1 294.05 275.45 52.91 o 8 9 1 1254.87 1349.85 85.89 o 9 9 1 274.91 307.30 44.02 o -9 10 1 186.38 260.68 64.38 o -8 10 1 112.01 147.17 49.28 o -7 10 1 1576.87 1570.25 84.62 o -6 10 1 960.98 886.87 75.86 o -5 10 1 526.65 478.29 35.56 o -4 10 1 3241.77 3000.51 225.00 o -3 10 1 11854.24 11877.27 256.98 o -2 10 1 964.12 766.80 55.11 o -1 10 1 11549.11 11177.57 220.99 o 0 10 1 12981.73 12844.34 304.10 o 1 10 1 437.10 533.41 21.62 o 2 10 1 95.70 57.49 15.34 o 3 10 1 1432.16 1439.86 68.34 o 4 10 1 2054.69 2111.71 89.60 o 5 10 1 508.12 620.50 74.87 o 6 10 1 4019.44 3751.54 441.36 o 7 10 1 39.72 19.57 27.13 o 8 10 1 34.67 47.11 37.43 o 9 10 1 78.83 37.40 40.62 o -9 11 1 408.37 386.95 74.65 o -8 11 1 86.60 21.34 38.13 o -7 11 1 152.37 132.06 46.34 o -6 11 1 3076.88 2989.58 104.23 o -5 11 1 1157.52 1034.86 97.53 o -4 11 1 1637.19 1469.68 93.36 o -3 11 1 1295.75 1164.60 87.33 o -2 11 1 3488.99 3145.23 171.02 o -1 11 1 2019.18 1858.61 48.36 o 0 11 1 157.46 127.52 10.94 o 1 11 1 267.08 197.11 16.82 o 2 11 1 22128.96 23080.52 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