#------------------------------------------------------------------------------ #$Date: 2016-08-11 03:59:05 +0300 (Thu, 11 Aug 2016) $ #$Revision: 185736 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020564.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_2020564 _cell_angle_alpha 90.000 _cell_angle_beta 106.567 _cell_angle_gamma 90.000 _cell_length_a 10.0590 _cell_length_b 20.8390 _cell_length_c 13.1980 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.7466 _cod_data_source_file yf3105dj3530sup2.hkl _cod_data_source_block dj3530 _shelx_title ' dj3530 R = New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.41 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 49221.18 37897.33 1463.93 o 4 0 0 83368.58 73094.06 1862.10 o 6 0 0 1007.85 980.70 48.77 o 8 0 0 7937.66 7940.14 281.21 o 10 0 0 41.79 14.19 44.15 o 12 0 0 96.21 102.56 115.52 o 1 1 0 37712.31 29007.14 1766.78 o 3 1 0 71758.97 61937.63 1685.20 o 5 1 0 12717.87 12102.61 213.06 o 7 1 0 1553.61 1398.47 45.21 o 9 1 0 5033.53 4937.50 139.51 o 11 1 0 587.29 767.95 107.64 o 2 2 0 63.95 85.00 7.69 o 4 2 0 9916.76 9383.39 181.74 o 6 2 0 1076.14 1028.15 39.31 o 8 2 0 3326.94 3351.01 103.41 o 10 2 0 509.82 440.34 57.26 o 12 2 0 235.55 470.00 149.64 o 1 3 0 7475.27 8154.75 559.52 o 3 3 0 875.55 993.66 28.66 o 5 3 0 2947.16 2960.13 72.32 o 7 3 0 193.83 166.97 23.32 o 9 3 0 366.33 406.48 37.53 o 11 3 0 1.30 -13.44 52.58 o 0 4 0 95069.20 70206.95 2688.46 o 2 4 0 1881.82 1797.07 51.75 o 4 4 0 281.09 362.93 19.49 o 6 4 0 354.97 429.29 27.88 o 8 4 0 872.73 880.20 71.30 o 10 4 0 110.77 97.04 44.20 o 1 5 0 2298.36 2365.05 63.50 o 3 5 0 1495.25 1205.13 32.86 o 5 5 0 10833.71 11312.16 220.88 o 7 5 0 149.46 125.35 22.18 o 9 5 0 1077.78 1035.19 118.21 o 11 5 0 44.86 13.91 71.91 o 0 6 0 27067.90 26125.89 734.61 o 2 6 0 11619.82 12216.51 249.91 o 4 6 0 13291.88 12799.55 242.35 o 6 6 0 5919.47 6056.32 132.82 o 8 6 0 4732.94 4923.04 143.44 o 10 6 0 458.44 555.76 109.30 o 12 6 0 216.52 122.35 86.16 o 1 7 0 16362.94 16707.19 338.14 o 3 7 0 4401.66 4229.32 97.02 o 5 7 0 23974.00 24848.78 508.13 o 7 7 0 5653.02 5930.93 240.43 o 9 7 0 5687.73 5652.42 508.86 o 11 7 0 552.82 479.56 109.07 o 0 8 0 57835.29 53937.02 1504.29 o 2 8 0 100.76 137.48 12.42 o 4 8 0 19048.90 18263.20 335.91 o 6 8 0 5991.24 6013.23 145.17 o 8 8 0 1828.72 1966.44 122.90 o 10 8 0 1220.71 1167.65 269.29 o 12 8 0 837.44 765.69 133.40 o 1 9 0 16007.80 16015.98 328.14 o 3 9 0 2884.75 2824.21 71.89 o 5 9 0 3761.09 3421.64 78.65 o 7 9 0 36.83 38.89 29.71 o 9 9 0 5307.53 5378.83 504.30 o 11 9 0 101.92 -1.15 56.29 o 0 10 0 8226.36 7944.76 243.75 o 2 10 0 5848.48 6252.90 139.89 o 4 10 0 792.13 686.75 38.99 o 6 10 0 98.50 122.30 78.83 o 8 10 0 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6739.09 245.99 o 6 16 0 143.66 207.90 58.01 o 8 16 0 2382.32 2835.91 160.96 o 10 16 0 502.98 799.46 149.38 o 1 17 0 1684.30 1683.75 61.52 o 3 17 0 9.65 -29.51 29.51 o 5 17 0 6588.51 6631.53 457.49 o 7 17 0 71.08 75.22 59.10 o 9 17 0 1553.70 1960.08 348.86 o 0 18 0 675.60 774.72 57.48 o 2 18 0 687.67 748.91 72.76 o 4 18 0 11.05 50.33 39.75 o 6 18 0 0.70 -42.86 43.95 o 8 18 0 1210.55 1485.13 129.95 o 1 19 0 8.33 19.24 24.40 o 3 19 0 166.35 194.63 46.30 o 5 19 0 303.40 293.62 100.24 o 7 19 0 42.37 137.78 70.85 o 9 19 0 51.15 3.39 100.02 o 0 20 0 8.63 -3.09 29.05 o 2 20 0 814.98 823.05 71.37 o 4 20 0 1195.64 1093.57 91.73 o 6 20 0 164.14 260.00 68.42 o 8 20 0 441.24 428.00 95.99 o 1 21 0 1144.40 1072.11 93.33 o 3 21 0 115.61 129.20 45.02 o 5 21 0 3204.79 3037.19 158.44 o 7 21 0 153.40 122.31 71.50 o 0 22 0 3923.96 4182.03 261.46 o 2 22 0 54.89 81.64 40.90 o 4 22 0 2157.52 2448.70 136.61 o 6 22 0 116.30 110.73 97.89 o 1 23 0 1549.37 1808.64 171.21 o 3 23 0 1266.87 1302.21 95.50 o 5 23 0 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5879.12 5607.61 157.26 o 10 2 1 5266.07 5413.65 219.46 o 12 2 1 3.61 132.42 83.29 o -9 3 1 13.79 85.13 47.58 o -7 3 1 10476.64 10271.08 455.15 o -5 3 1 2593.08 2675.52 72.75 o -3 3 1 21646.40 21211.88 536.61 o -1 3 1 2600.51 2819.01 190.62 o 1 3 1 12840.65 14142.86 578.73 o 3 3 1 3040.92 3065.09 109.01 o 5 3 1 24415.33 24456.69 504.85 o 7 3 1 13005.52 13370.17 268.24 o 9 3 1 6988.09 7030.14 221.13 o 11 3 1 2241.87 2494.17 169.81 o -12 4 1 1904.64 1956.82 167.12 o -10 4 1 3109.05 2821.80 532.35 o -8 4 1 9264.94 9177.96 350.16 o -6 4 1 5331.95 5210.25 162.74 o -4 4 1 16675.94 16292.37 336.50 o -2 4 1 5602.03 5333.18 133.00 o 0 4 1 64836.42 66095.49 1897.39 o 2 4 1 2121.86 1810.46 103.30 o 4 4 1 2523.34 2655.41 69.23 o 6 4 1 16576.09 16667.88 319.98 o 8 4 1 110.40 85.42 28.88 o 10 4 1 4871.01 5167.09 244.72 o 12 4 1 381.31 412.62 154.28 o -9 5 1 86.74 99.21 30.80 o -7 5 1 9295.14 9667.85 297.98 o -5 5 1 953.18 868.72 35.92 o -3 5 1 19388.32 19939.19 403.33 o -1 5 1 18378.09 19951.27 700.35 o 1 5 1 16863.50 16451.39 378.74 o 3 5 1 30.11 67.93 20.15 o 5 5 1 4252.62 4084.06 93.40 o 7 5 1 7972.24 7997.78 171.46 o 9 5 1 3386.74 3248.10 148.56 o 11 5 1 2712.42 2971.36 187.41 o -10 6 1 247.76 234.70 60.03 o -8 6 1 4219.97 4224.92 232.25 o -6 6 1 1639.15 1591.39 55.07 o -4 6 1 8486.93 8931.02 238.32 o -2 6 1 11249.74 11035.07 321.64 o 0 6 1 6140.28 6976.73 146.39 o 2 6 1 172.55 282.19 26.68 o 4 6 1 549.10 544.47 47.07 o 6 6 1 2045.37 2027.88 59.98 o 8 6 1 265.11 244.38 36.84 o 10 6 1 2019.41 2119.21 135.63 o -11 7 1 516.16 400.37 137.59 o -9 7 1 379.48 391.93 94.57 o -7 7 1 1697.74 1809.18 67.91 o -5 7 1 211.62 237.97 36.52 o -3 7 1 2455.99 2551.04 65.08 o -1 7 1 7557.90 7701.75 173.60 o 1 7 1 21.50 128.37 88.40 o 3 7 1 20.74 37.91 9.71 o 5 7 1 1392.72 1436.91 44.82 o 7 7 1 1471.08 1576.66 68.13 o 9 7 1 1153.44 1128.44 98.35 o 11 7 1 7.28 -65.46 68.98 o -12 8 1 1.98 -20.18 84.60 o -10 8 1 63.58 6.73 53.22 o -8 8 1 2.30 50.06 42.93 o -6 8 1 4515.11 4578.10 117.24 o -4 8 1 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325.70 82.49 o -4 24 1 57.50 60.09 49.51 o -2 24 1 686.88 612.99 122.78 o 0 24 1 238.37 155.79 73.00 o 2 24 1 447.72 333.09 80.13 o 4 24 1 226.88 244.91 64.90 o 6 24 1 215.25 296.97 118.29 o -5 25 1 2.32 11.55 62.31 o -3 25 1 647.17 630.17 133.70 o -1 25 1 175.22 149.06 87.44 o 1 25 1 840.63 717.42 126.46 o 3 25 1 161.17 168.40 57.97 o 5 25 1 936.93 1100.36 169.52 o -4 26 1 173.14 176.05 104.63 o -2 26 1 474.28 535.21 124.18 o 0 26 1 397.58 504.72 115.74 o 4 26 1 351.37 288.86 73.60 o -3 27 1 670.12 797.08 148.88 o 1 27 1 325.67 320.32 110.75 o -10 0 2 11428.40 10255.50 350.80 o -8 0 2 425.63 555.62 138.24 o -6 0 2 121.31 95.56 23.15 o -4 0 2 56184.61 53231.25 2047.96 o -2 0 2 35161.18 30946.52 1197.50 o 0 0 2 489.20 450.26 25.83 o 2 0 2 1484.75 1221.15 56.76 o 4 0 2 28398.68 28201.12 660.34 o 6 0 2 25810.74 26633.16 636.01 o 8 0 2 6976.22 6565.62 237.86 o 10 0 2 2443.45 3178.81 256.79 o 12 0 2 3263.21 3258.77 289.35 o -11 1 2 4401.63 3879.35 186.51 o -9 1 2 1234.01 1395.38 56.83 o -7 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