#------------------------------------------------------------------------------ #$Date: 2019-03-26 06:12:39 +0200 (Tue, 26 Mar 2019) $ #$Revision: 214338 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021553.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_2021553 _cell_angle_alpha 90.000 _cell_angle_beta 104.305 _cell_angle_gamma 90.000 _cell_length_a 9.6589 _cell_length_b 23.1463 _cell_length_c 15.5643 _exptl_crystal_F_000 1732.00 _reflns_d_resolution_high 0.8370 _cod_data_source_file yp3177exp_2623sup4.hkl _cod_data_source_block exp_2623 _shelx_title ' exp_2623 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 509.19 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2 0 0 77.11 9.09 12.11 o 4 0 0 15636.42 14743.86 304.37 o 6 0 0 1911.43 1795.92 112.06 o 8 0 0 12.49 24.18 15.54 o 10 0 0 1061.88 1063.02 90.86 o 1 1 0 176.40 130.23 8.57 o 2 1 0 4036.40 3119.39 75.71 o 3 1 0 875.30 974.92 22.45 o 4 1 0 11894.46 11435.55 99.30 o 5 1 0 488.99 566.35 38.55 o 6 1 0 7986.50 8282.68 159.53 o 7 1 0 1296.05 1318.63 71.72 o 8 1 0 4872.08 4731.60 91.56 o 9 1 0 9.30 -9.36 15.54 o 10 1 0 1482.54 1526.48 74.95 o 11 1 0 127.34 97.46 16.66 o 0 2 0 2328.49 3061.85 39.37 o 1 2 0 10469.94 12527.27 125.68 o 2 2 0 127800.71 136172.19 801.05 o 3 2 0 9762.83 11107.85 103.16 o 4 2 0 1011.26 1204.60 33.21 o 5 2 0 124.11 196.18 26.70 o 6 2 0 45.63 11.91 15.95 o 7 2 0 16.94 18.17 18.11 o 8 2 0 181.49 192.14 18.91 o 9 2 0 0.98 -7.83 15.54 o 10 2 0 4.25 4.85 15.95 o 11 2 0 88.51 57.54 24.23 o 1 3 0 108.47 59.01 6.23 o 2 3 0 9509.30 8323.89 91.41 o 3 3 0 1831.50 1602.99 29.98 o 4 3 0 757.00 846.87 33.78 o 5 3 0 371.06 440.26 35.29 o 6 3 0 147.35 136.55 25.70 o 7 3 0 213.68 239.25 45.43 o 8 3 0 85.01 63.01 12.66 o 9 3 0 45.34 14.67 13.73 o 10 3 0 0.34 -9.49 15.95 o 11 3 0 108.90 93.88 27.26 o 0 4 0 13257.45 14043.32 118.11 o 1 4 0 16097.80 17303.63 227.14 o 2 4 0 97.27 36.84 7.34 o 3 4 0 241.56 468.91 16.97 o 4 4 0 698.55 474.19 26.11 o 5 4 0 1197.88 1111.47 78.74 o 6 4 0 16.90 24.23 24.23 o 7 4 0 62.54 36.34 27.26 o 8 4 0 170.45 144.65 19.30 o 9 4 0 22.38 9.30 14.91 o 10 4 0 149.27 129.79 25.43 o 11 4 0 19.78 44.73 13.80 o 1 5 0 325.19 286.40 17.13 o 2 5 0 858.78 859.94 26.11 o 3 5 0 4.41 7.79 7.46 o 4 5 0 9743.60 10295.99 274.08 o 5 5 0 2229.96 2413.74 118.11 o 6 5 0 400.20 327.08 51.49 o 7 5 0 477.70 523.81 35.59 o 8 5 0 1424.02 1496.12 93.88 o 9 5 0 235.18 246.00 26.65 o 10 5 0 518.03 502.74 63.60 o 0 6 0 4583.19 5169.71 90.86 o 1 6 0 62.10 85.35 8.23 o 2 6 0 17118.65 17934.92 101.12 o 3 6 0 11.42 9.42 9.46 o 4 6 0 12074.75 13346.28 175.56 o 5 6 0 325.87 366.45 51.49 o 6 6 0 1800.38 1662.67 112.06 o 7 6 0 8.54 -10.52 10.52 o 8 6 0 362.72 387.95 30.56 o 9 6 0 73.23 46.69 15.07 o 10 6 0 0.36 -3.03 24.23 o 1 7 0 55.58 37.64 7.34 o 2 7 0 6135.43 5840.44 91.41 o 3 7 0 8.55 12.11 18.17 o 4 7 0 8630.71 8357.53 144.54 o 5 7 0 229.57 266.51 45.43 o 6 7 0 6979.63 7816.65 242.28 o 7 7 0 10.67 2.27 9.40 o 8 7 0 4779.12 4917.32 124.21 o 9 7 0 724.73 636.51 44.82 o 10 7 0 1749.12 1674.65 72.72 o 0 8 0 4950.73 6565.86 121.14 o 1 8 0 256.69 301.78 18.01 o 2 8 0 35879.69 40450.20 775.30 o 3 8 0 156.04 130.23 30.29 o 4 8 0 8104.08 8264.24 162.03 o 5 8 0 204.26 187.77 39.37 o 6 8 0 7.53 21.20 27.26 o 7 8 0 401.94 434.85 44.97 o 8 8 0 339.82 344.24 34.74 o 9 8 0 160.12 115.08 42.40 o 10 8 0 835.45 870.97 51.26 o 1 9 0 1837.46 1534.32 34.58 o 2 9 0 3494.18 3282.93 106.00 o 3 9 0 33.47 6.06 21.20 o 4 9 0 32.24 60.57 30.29 o 5 9 0 70.29 83.13 21.10 o 6 9 0 2757.94 2631.80 148.40 o 7 9 0 9.19 15.50 18.11 o 8 9 0 2017.62 2050.32 133.26 o 9 9 0 60.42 56.90 19.59 o 10 9 0 664.23 678.39 63.60 o 0 10 0 1981.19 2029.12 90.86 o 1 10 0 3389.38 4194.52 130.23 o 2 10 0 10386.09 11526.60 208.97 o 3 10 0 92.68 18.17 24.23 o 4 10 0 2410.70 2068.49 115.08 o 5 10 0 642.03 605.43 50.29 o 6 10 0 1207.28 1093.30 99.94 o 7 10 0 452.97 439.02 48.15 o 8 10 0 568.41 613.63 52.43 o 9 10 0 110.91 115.01 24.56 o 10 10 0 10.85 30.29 21.20 o 1 11 0 69.52 30.29 21.20 o 2 11 0 1690.88 1765.64 90.86 o 3 11 0 2589.56 2510.66 124.17 o 4 11 0 596.32 577.00 53.00 o 5 11 0 987.10 1006.04 65.29 o 6 11 0 1137.37 1216.42 72.72 o 7 11 0 1504.43 1768.30 73.27 o 8 11 0 1117.60 1115.03 68.53 o 9 11 0 57.07 57.54 30.29 o 10 11 0 13.67 3.28 12.32 o 0 12 0 5498.08 5324.16 163.54 o 1 12 0 2388.94 2447.26 127.20 o 2 12 0 5874.15 6717.29 181.71 o 3 12 0 2.19 13.63 14.99 o 4 12 0 10809.80 10230.53 196.98 o 5 12 0 10.42 22.07 14.54 o 6 12 0 1589.28 1413.65 80.11 o 7 12 0 19.48 42.40 27.26 o 8 12 0 199.91 160.51 39.37 o 9 12 0 4.64 0.00 18.17 o 10 12 0 172.80 186.77 22.71 o 1 13 0 5.25 15.14 14.99 o 2 13 0 786.65 618.23 57.54 o 3 13 0 822.54 759.91 54.58 o 4 13 0 6508.26 6513.58 163.73 o 5 13 0 2338.50 2141.41 99.56 o 6 13 0 886.77 930.69 65.29 o 7 13 0 337.79 260.45 51.49 o 8 13 0 4092.42 4291.43 175.66 o 9 13 0 543.12 458.20 40.02 o 0 14 0 26458.23 30033.98 439.14 o 1 14 0 1311.01 1792.33 77.00 o 2 14 0 3890.17 3225.85 103.45 o 3 14 0 213.10 147.53 34.83 o 4 14 0 296.68 340.10 40.69 o 5 14 0 1489.56 1352.20 82.43 o 6 14 0 2657.11 2162.19 97.00 o 7 14 0 1.36 -3.03 15.14 o 8 14 0 101.80 48.02 21.81 o 9 14 0 0.72 9.09 12.84 o 1 15 0 3.61 -9.09 25.74 o 2 15 0 4.04 7.27 15.12 o 3 15 0 74.51 69.66 25.70 o 4 15 0 44.79 73.03 21.25 o 5 15 0 372.12 434.44 57.54 o 6 15 0 2551.43 2471.28 172.63 o 7 15 0 1003.23 781.36 59.66 o 8 15 0 196.31 150.38 26.86 o 9 15 0 583.22 674.48 42.01 o 0 16 0 2171.74 2528.83 142.34 o 1 16 0 56.00 17.36 15.95 o 2 16 0 162.31 175.18 30.56 o 3 16 0 7.27 40.20 23.27 o 4 16 0 108.91 103.55 21.31 o 5 16 0 452.09 465.21 53.03 o 6 16 0 443.91 363.42 72.68 o 7 16 0 5.21 42.40 42.40 o 8 16 0 98.09 51.49 33.31 o 9 16 0 0.09 9.09 18.17 o 1 17 0 43.94 23.27 19.59 o 2 17 0 5.83 2.02 21.20 o 3 17 0 121.86 63.88 17.21 o 4 17 0 405.64 449.46 43.11 o 5 17 0 1901.27 2010.95 154.46 o 6 17 0 178.08 60.57 45.43 o 7 17 0 257.11 275.60 60.57 o 8 17 0 0.49 21.20 30.29 o 0 18 0 13633.68 13971.24 452.77 o 1 18 0 390.72 438.92 29.32 o 2 18 0 80.49 92.06 20.03 o 3 18 0 1713.62 1846.76 97.67 o 4 18 0 0.26 5.36 13.96 o 5 18 0 6.73 -36.34 36.34 o 6 18 0 190.29 87.83 45.43 o 7 18 0 42.28 54.51 39.37 o 8 18 0 182.94 157.48 42.40 o 1 19 0 9.43 16.92 17.09 o 2 19 0 12.42 -16.81 16.81 o 3 19 0 725.90 634.40 43.71 o 4 19 0 2828.15 3004.31 187.77 o 5 19 0 31.05 54.51 39.37 o 6 19 0 1313.78 1293.18 121.14 o 7 19 0 175.09 260.45 57.54 o 8 19 0 1077.64 1156.90 84.80 o 0 20 0 7895.99 8790.01 209.83 o 1 20 0 40.50 28.22 16.45 o 2 20 0 4149.24 4541.41 205.91 o 3 20 0 80.32 48.46 39.37 o 4 20 0 3081.46 2989.16 187.77 o 5 20 0 161.27 162.02 48.46 o 6 20 0 514.50 548.16 78.74 o 7 20 0 63.67 96.91 39.37 o 1 21 0 1.37 27.69 21.81 o 2 21 0 1887.37 1735.42 96.08 o 3 21 0 123.76 160.51 51.49 o 4 21 0 322.46 272.57 63.60 o 5 21 0 127.79 118.45 27.84 o 6 21 0 3542.09 4009.78 181.71 o 7 21 0 189.47 257.43 45.43 o 0 22 0 7817.88 9476.29 308.91 o 1 22 0 92.45 76.41 26.86 o 2 22 0 5234.81 6098.67 271.05 o 3 22 0 95.06 60.57 42.40 o 4 22 0 161.86 109.03 45.43 o 5 22 0 134.44 86.19 25.43 o 6 22 0 167.07 124.17 39.37 o 1 23 0 242.39 244.45 39.23 o 2 23 0 33.78 28.18 48.46 o 3 23 0 146.75 81.77 39.37 o 4 23 0 415.37 372.30 43.86 o 5 23 0 18.18 26.72 28.77 o 6 23 0 93.19 175.66 36.34 o 0 24 0 1517.81 2119.97 142.34 o 1 24 0 18.30 -3.37 18.92 o 2 24 0 297.53 445.19 69.66 o 3 24 0 12.25 -18.17 30.29 o 4 24 0 389.44 389.10 41.72 o 5 24 0 320.52 355.92 34.90 o 1 25 0 67.30 86.22 22.71 o 2 25 0 214.91 196.85 45.43 o 3 25 0 17.90 18.17 18.11 o 4 25 0 639.71 645.40 46.97 o 0 26 0 1251.39 960.05 84.80 o 1 26 0 84.87 142.34 39.37 o 2 26 0 6288.43 8316.13 189.28 o 3 26 0 473.46 652.81 46.97 o 1 27 0 12.72 9.17 15.68 o 2 27 0 1016.62 979.68 53.41 o -11 0 1 144.85 57.54 24.23 o -9 0 1 825.82 992.84 60.33 o -7 0 1 716.36 1002.45 87.83 o -5 0 1 1854.57 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524.44 469.42 60.57 o -5 5 1 5706.75 6223.16 159.00 o -4 5 1 171.30 319.50 21.81 o -3 5 1 110.50 223.65 10.35 o -2 5 1 12340.97 13162.86 118.49 o -1 5 1 884.68 985.19 23.02 o 0 5 1 70418.55 64529.00 278.63 o 1 5 1 44745.87 50795.70 298.31 o 2 5 1 7227.68 7429.26 62.94 o 3 5 1 414.83 483.79 24.35 o 4 5 1 4277.64 4461.03 145.37 o 5 5 1 5265.86 4972.85 175.66 o 6 5 1 1275.15 1220.50 96.91 o 7 5 1 861.61 776.36 35.81 o 8 5 1 90.98 68.84 13.26 o 9 5 1 304.67 274.92 27.91 o 10 5 1 1.00 6.06 21.20 o -11 6 1 524.84 555.55 35.29 o -10 6 1 83.17 136.28 36.34 o -9 6 1 4.08 -6.81 21.20 o -8 6 1 2265.26 1873.39 65.06 o -7 6 1 200.14 305.66 37.43 o -6 6 1 2060.48 2077.58 118.11 o -5 6 1 300.58 443.55 37.43 o -4 6 1 50.84 22.71 14.99 o -3 6 1 550.82 461.90 21.98 o -2 6 1 666.45 696.73 24.35 o -1 6 1 2638.41 2144.95 37.55 o 0 6 1 573.88 447.87 56.03 o 1 6 1 25.65 14.23 6.23 o 2 6 1 175.17 128.38 10.28 o 3 6 1 167.13 251.37 36.34 o 4 6 1 803.52 829.02 45.71 o 5 6 1 2701.75 2889.22 136.28 o 6 6 1 65.62 51.49 36.34 o 7 6 1 170.58 175.86 18.56 o 8 6 1 4.71 1.63 12.84 o 9 6 1 382.21 302.09 34.13 o 10 6 1 70.43 57.54 30.29 o -10 7 1 32.58 63.60 30.29 o -9 7 1 0.04 -6.06 21.20 o -8 7 1 139.48 164.75 19.44 o -7 7 1 25.03 20.73 14.50 o -6 7 1 631.88 560.28 66.63 o -5 7 1 413.14 362.18 35.29 o -4 7 1 96.90 4.54 12.85 o -3 7 1 2891.43 3427.69 59.77 o -2 7 1 13321.57 14986.94 143.78 o -1 7 1 1223.60 1571.55 33.80 o 0 7 1 14915.75 15183.38 339.20 o 1 7 1 330.67 255.99 19.27 o 2 7 1 2812.65 2449.22 36.73 o 3 7 1 1995.33 2062.43 96.91 o 4 7 1 4176.96 4088.72 102.52 o 5 7 1 1596.46 1620.27 106.00 o 6 7 1 1185.55 1041.82 96.91 o 7 7 1 716.94 671.52 40.89 o 8 7 1 161.44 137.91 25.31 o 9 7 1 1.03 -1.14 33.31 o 10 7 1 92.81 115.08 33.31 o -10 8 1 331.81 289.30 33.14 o -9 8 1 1496.40 1417.35 109.03 o -8 8 1 12.48 48.46 27.26 o -7 8 1 951.27 808.13 59.96 o -6 8 1 1895.24 1753.52 115.08 o -5 8 1 2581.76 2175.58 107.51 o -4 8 1 11.30 12.81 13.80 o -3 8 1 763.55 1114.25 36.48 o -2 8 1 1944.29 1845.22 66.63 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