#------------------------------------------------------------------------------ #$Date: 2022-01-26 04:53:06 +0200 (Wed, 26 Jan 2022) $ #$Revision: 272243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022525.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_2022525 _cell_angle_alpha 90.000 _cell_angle_beta 93.094 _cell_angle_gamma 90.000 _cell_length_a 10.9270 _cell_length_b 7.2754 _cell_length_c 40.2818 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7258 _cod_data_source_file wp30238sup9.hkl _cod_data_source_block 8 _shelx_title ' s7_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 3712.23 3626.12 35.60 o 4 0 0 2640.10 2831.70 52.52 o 6 0 0 0.39 1.24 2.62 o 8 0 0 1324.54 1320.25 75.23 o 10 0 0 238.44 214.48 38.01 o 12 0 0 2066.61 1959.30 118.71 o 1 1 0 8342.87 8131.47 190.21 o 2 1 0 80559.31 77012.41 1435.73 o 3 1 0 2992.68 2982.11 44.48 o 4 1 0 1015.41 879.90 11.50 o 5 1 0 261.21 223.64 8.16 o 6 1 0 84.95 73.55 4.72 o 7 1 0 1559.73 1508.08 21.59 o 8 1 0 6.53 11.87 5.49 o 9 1 0 0.05 -1.85 3.64 o 10 1 0 1258.36 1349.08 61.56 o 11 1 0 5.77 24.25 14.09 o 12 1 0 0.45 -12.79 12.79 o 13 1 0 434.60 505.00 48.01 o 0 2 0 29945.53 28191.20 183.14 o 1 2 0 4309.65 4463.65 117.58 o 2 2 0 16013.19 16436.68 162.64 o 3 2 0 119.07 157.31 9.04 o 4 2 0 200.47 207.26 9.77 o 5 2 0 574.81 467.20 15.42 o 6 2 0 209.45 240.33 9.68 o 7 2 0 6.90 15.69 4.26 o 8 2 0 5.50 -0.22 3.11 o 9 2 0 516.01 452.71 24.11 o 10 2 0 84.29 74.98 18.67 o 11 2 0 1430.78 1565.91 72.13 o 12 2 0 70.44 44.33 27.48 o 13 2 0 368.82 376.64 42.10 o 1 3 0 9.17 18.73 7.78 o 2 3 0 40.82 34.28 14.01 o 3 3 0 51.42 36.14 8.05 o 4 3 0 8201.02 8495.60 154.86 o 5 3 0 464.88 393.23 47.42 o 6 3 0 18.94 10.74 5.63 o 7 3 0 1710.85 1640.98 40.46 o 8 3 0 585.26 577.35 28.10 o 9 3 0 132.06 181.30 17.52 o 10 3 0 13.68 44.88 15.65 o 11 3 0 87.94 83.66 32.35 o 12 3 0 259.43 237.92 34.36 o 13 3 0 294.40 358.38 41.98 o 0 4 0 2153.04 1994.12 69.23 o 1 4 0 209.81 226.68 17.57 o 2 4 0 10328.68 10457.80 112.56 o 3 4 0 110.22 149.87 18.21 o 4 4 0 0.12 -11.47 16.54 o 5 4 0 2619.50 2552.74 99.51 o 6 4 0 314.75 294.33 18.10 o 7 4 0 396.41 432.80 19.69 o 8 4 0 41.47 37.75 10.86 o 9 4 0 795.81 737.95 42.78 o 10 4 0 16.39 1.47 19.07 o 11 4 0 110.26 72.56 27.48 o 12 4 0 714.31 740.54 55.72 o 1 5 0 88.26 80.64 12.76 o 2 5 0 2263.05 2312.06 60.43 o 3 5 0 1412.56 1388.92 47.12 o 4 5 0 254.69 289.99 22.45 o 5 5 0 292.90 285.23 25.61 o 6 5 0 4804.71 4932.98 87.20 o 7 5 0 832.16 834.86 70.56 o 8 5 0 155.88 154.17 21.95 o 9 5 0 1790.18 1776.07 65.02 o 10 5 0 603.26 707.48 74.03 o 11 5 0 413.44 438.17 64.56 o 0 6 0 45.18 54.15 17.34 o 1 6 0 571.54 526.47 33.05 o 2 6 0 96.66 100.35 15.50 o 3 6 0 1162.75 1182.79 48.20 o 4 6 0 11773.52 12127.67 157.60 o 5 6 0 63.84 50.50 12.88 o 6 6 0 19.17 34.81 19.87 o 7 6 0 11.22 19.61 20.01 o 8 6 0 2202.82 2083.78 101.97 o 9 6 0 430.77 479.92 34.90 o 10 6 0 279.05 225.96 46.15 o 1 7 0 379.07 409.56 32.11 o 2 7 0 140.82 142.73 20.87 o 3 7 0 611.46 608.05 38.51 o 4 7 0 27.02 8.90 11.07 o 5 7 0 653.23 698.81 68.16 o 6 7 0 3281.00 3188.85 148.99 o 7 7 0 109.29 130.98 35.75 o 8 7 0 161.13 137.47 26.53 o 9 7 0 106.39 85.48 24.74 o 0 8 0 1.09 5.47 16.14 o 1 8 0 137.10 157.33 23.25 o 2 8 0 7.29 13.05 13.01 o 3 8 0 35.34 41.85 15.59 o 4 8 0 186.82 242.10 46.15 o 5 8 0 13.21 48.42 32.01 o 6 8 0 701.50 613.44 73.10 o 8 8 0 1.99 35.08 24.01 o 1 9 0 166.99 224.97 44.35 o 2 9 0 11.10 28.01 25.34 o 3 9 0 5.95 0.40 17.21 o -13 0 1 15.85 27.21 22.01 o -11 0 1 1169.25 1218.08 88.70 o -9 0 1 2833.44 2755.35 115.25 o -7 0 1 429.64 676.68 22.09 o -5 0 1 4737.61 4414.86 61.10 o -3 0 1 8.70 12.84 2.43 o 3 0 1 125.52 133.36 7.95 o 5 0 1 530.41 579.48 13.71 o 7 0 1 14.63 76.16 20.27 o 9 0 1 15206.01 14916.92 267.04 o 11 0 1 1565.78 1514.06 97.64 o 13 0 1 261.99 277.04 50.69 o -13 1 1 1278.92 1454.98 77.23 o -12 1 1 114.90 84.62 21.27 o -11 1 1 134.11 108.21 20.70 o -10 1 1 428.90 398.01 35.22 o -9 1 1 0.13 7.43 6.42 o -8 1 1 1047.61 924.32 42.60 o -7 1 1 2933.91 2925.64 45.44 o -6 1 1 158.99 159.25 7.52 o -5 1 1 82.87 87.79 5.60 o -4 1 1 463.73 560.56 10.03 o -3 1 1 114.68 159.05 6.20 o -2 1 1 18409.56 18781.14 193.27 o -1 1 1 9.95 29.49 9.20 o 1 1 1 187.73 132.68 6.02 o 2 1 1 9394.78 9281.78 77.43 o 3 1 1 1277.26 1157.01 17.06 o 4 1 1 106.78 112.42 4.76 o 5 1 1 294.38 328.10 7.96 o 6 1 1 998.46 954.80 26.76 o 7 1 1 1523.81 1268.63 54.17 o 8 1 1 14.66 18.46 5.41 o 9 1 1 261.81 239.83 15.91 o 10 1 1 1266.33 1172.07 57.30 o 11 1 1 343.07 285.87 45.68 o 12 1 1 155.48 165.21 26.26 o 13 1 1 393.03 371.99 40.78 o -13 2 1 261.49 348.92 41.05 o -12 2 1 1971.10 1985.97 85.87 o -11 2 1 458.40 509.03 43.07 o -10 2 1 235.93 243.67 27.77 o -9 2 1 8667.86 8587.64 138.39 o -8 2 1 336.84 295.31 13.94 o -7 2 1 42.49 64.50 7.23 o -6 2 1 2521.56 2382.05 48.37 o -5 2 1 60.27 72.60 6.80 o -4 2 1 4402.94 4460.20 48.63 o -3 2 1 38.05 26.36 8.13 o -2 2 1 10786.59 10380.27 113.92 o -1 2 1 132.52 175.73 24.88 o 0 2 1 136680.66 133273.39 282.02 o 1 2 1 2100.17 2375.83 37.75 o 2 2 1 16697.28 17357.67 234.96 o 3 2 1 1800.72 1817.70 27.97 o 4 2 1 4.52 7.62 3.71 o 5 2 1 4743.06 4791.24 70.70 o 6 2 1 69.45 86.06 6.45 o 7 2 1 347.95 367.54 13.41 o 8 2 1 260.39 267.41 10.67 o 9 2 1 3027.73 3043.63 62.49 o 10 2 1 571.62 559.95 54.35 o 11 2 1 152.50 152.97 26.62 o 12 2 1 368.61 332.92 50.35 o 13 2 1 199.71 226.31 33.20 o -13 3 1 74.07 107.14 28.06 o -12 3 1 36.73 70.68 26.13 o -11 3 1 1007.87 1120.26 62.60 o -10 3 1 4130.47 4481.25 116.98 o -9 3 1 1526.95 1582.34 48.40 o -8 3 1 1835.96 1821.87 75.25 o -7 3 1 31.35 40.50 6.09 o -6 3 1 4004.47 3997.75 65.13 o -5 3 1 465.72 450.74 28.21 o -4 3 1 1029.35 750.69 46.95 o -3 3 1 13.85 23.57 7.90 o -2 3 1 23982.66 25433.05 237.29 o -1 3 1 1374.16 1707.12 32.87 o 0 3 1 1058.70 1393.82 35.55 o 1 3 1 8547.80 9293.25 118.31 o 2 3 1 18787.81 19901.05 603.84 o 3 3 1 1275.54 1277.97 37.11 o 4 3 1 58.29 68.16 17.87 o 5 3 1 1297.28 1309.42 36.16 o 6 3 1 15.40 2.83 5.17 o 7 3 1 582.79 601.54 20.92 o 8 3 1 203.01 205.05 15.24 o 9 3 1 371.70 329.20 36.47 o 10 3 1 3.54 4.34 10.46 o 11 3 1 126.58 132.65 24.38 o 12 3 1 430.48 401.32 40.44 o 13 3 1 107.09 133.39 36.15 o -12 4 1 0.79 65.23 36.01 o -11 4 1 11.15 10.54 26.54 o -10 4 1 701.06 793.24 75.50 o -9 4 1 159.53 138.74 31.61 o -8 4 1 1922.16 1847.67 54.56 o -7 4 1 36.33 29.90 6.04 o -6 4 1 1554.05 1536.04 37.87 o -5 4 1 297.81 277.31 35.21 o -4 4 1 4765.43 4683.17 127.52 o -3 4 1 287.80 265.30 30.68 o -2 4 1 984.81 1060.86 36.92 o -1 4 1 5101.49 4897.74 108.71 o 0 4 1 13.72 -0.84 19.01 o 1 4 1 0.26 -2.33 6.79 o 2 4 1 6079.97 6075.78 122.25 o 3 4 1 726.60 732.40 29.67 o 4 4 1 9083.46 9092.77 178.07 o 5 4 1 0.85 -6.94 13.47 o 6 4 1 276.84 300.30 19.22 o 7 4 1 0.48 -1.93 9.80 o 8 4 1 5.23 3.99 17.61 o 9 4 1 1105.64 1160.53 44.99 o 10 4 1 71.14 115.25 33.88 o 11 4 1 44.22 56.54 18.25 o 12 4 1 159.85 175.39 30.94 o 13 4 1 0.26 -9.47 23.48 o -11 5 1 18.31 74.56 34.55 o -10 5 1 943.32 1044.41 89.10 o -9 5 1 1227.47 1352.80 62.65 o -8 5 1 73.00 39.84 13.81 o -7 5 1 156.69 181.29 23.43 o -6 5 1 1361.94 1551.94 89.90 o -5 5 1 291.98 310.69 23.26 o -4 5 1 3479.33 3701.09 76.89 o -3 5 1 476.12 519.34 29.61 o -2 5 1 690.34 578.92 34.35 o -1 5 1 1631.45 1596.37 50.24 o 0 5 1 188.66 207.16 19.33 o 1 5 1 47.56 52.20 11.20 o 2 5 1 353.78 361.89 23.91 o 3 5 1 191.59 202.03 19.14 o 4 5 1 1858.48 1995.29 55.22 o 5 5 1 4.62 -1.13 7.14 o 6 5 1 1460.62 1551.58 48.00 o 7 5 1 876.50 823.66 68.43 o 8 5 1 143.30 118.56 20.15 o 9 5 1 6.80 14.54 10.97 o 10 5 1 2.28 65.09 32.95 o 11 5 1 33.52 62.96 30.95 o -10 6 1 181.77 104.71 33.35 o -9 6 1 15.77 28.65 12.17 o -8 6 1 100.35 99.11 21.44 o -7 6 1 418.19 474.32 58.16 o -6 6 1 66.77 48.29 21.48 o -5 6 1 138.35 119.69 17.10 o -4 6 1 2439.84 2596.28 77.50 o -3 6 1 6.34 3.32 9.10 o -2 6 1 2512.03 2599.53 71.74 o -1 6 1 31.72 43.42 12.67 o 0 6 1 58.74 43.04 11.60 o 1 6 1 1274.49 1399.27 52.33 o 2 6 1 86.94 112.00 16.14 o 3 6 1 225.22 207.69 23.34 o 4 6 1 10.44 11.43 8.96 o 5 6 1 817.31 807.31 39.05 o 6 6 1 1760.12 1822.85 104.17 o 7 6 1 40.53 81.23 29.34 o 8 6 1 31.92 36.94 15.99 o 9 6 1 186.70 193.25 28.15 o 10 6 1 131.33 105.64 34.01 o -9 7 1 19.94 -2.80 14.87 o -8 7 1 823.36 822.71 56.49 o -7 7 1 280.94 314.12 53.89 o -6 7 1 12.72 47.62 32.41 o -5 7 1 24.37 4.54 14.01 o -4 7 1 99.51 93.57 18.81 o -3 7 1 267.31 277.28 27.07 o -2 7 1 21.32 5.24 9.82 o -1 7 1 0.21 4.37 18.27 o 0 7 1 191.32 158.24 21.26 o 1 7 1 6.06 -0.58 11.55 o 2 7 1 95.54 80.89 16.34 o 3 7 1 63.00 58.18 17.87 o 4 7 1 936.63 949.11 47.17 o 5 7 1 299.26 335.87 49.35 o 6 7 1 1775.50 1648.38 109.38 o 7 7 1 22.71 38.15 29.88 o 8 7 1 48.17 29.94 22.74 o 9 7 1 362.48 312.92 51.89 o -8 8 1 1254.60 1151.39 98.04 o -7 8 1 1.59 9.87 20.01 o -6 8 1 962.31 1025.74 92.30 o -5 8 1 147.01 128.05 35.08 o -4 8 1 874.94 849.40 78.96 o -3 8 1 29.60 16.58 11.84 o -2 8 1 989.95 1037.43 68.23 o -1 8 1 0.24 -9.49 13.49 o 0 8 1 21.94 48.31 16.57 o 1 8 1 308.35 308.71 30.84 o 2 8 1 118.68 136.73 21.27 o 3 8 1 7.67 -8.40 16.27 o 4 8 1 2300.76 2201.53 125.52 o 5 8 1 0.69 16.27 26.41 o 6 8 1 464.69 461.25 65.49 o 8 8 1 552.88 542.75 68.56 o -3 9 1 356.04 386.15 58.69 o -2 9 1 31.51 38.28 31.21 o -1 9 1 31.29 16.35 13.25 o 0 9 1 65.07 77.72 19.96 o 1 9 1 26.20 28.56 17.21 o 2 9 1 175.88 143.26 36.15 o 3 9 1 196.53 230.76 47.09 o -12 0 2 1602.33 1676.12 110.44 o -10 0 2 4798.71 4763.47 161.66 o -8 0 2 1373.54 1322.25 74.56 o -6 0 2 11852.20 10765.64 116.94 o -4 0 2 1289.93 1242.24 15.75 o -2 0 2 209.02 172.32 5.94 o 2 0 2 892.99 1015.67 22.58 o 4 0 2 7769.63 8540.65 81.48 o 6 0 2 578.06 511.75 24.15 o 8 0 2 34.70 26.54 14.81 o 10 0 2 999.79 938.23 72.43 o 12 0 2 161.77 135.39 34.55 o -13 1 2 3.92 33.09 20.49 o -12 1 2 867.24 939.09 58.69 o -11 1 2 26.62 22.21 19.81 o -10 1 2 2803.92 2878.65 90.79 o -9 1 2 1070.67 1057.19 32.22 o -8 1 2 4197.88 4073.61 79.22 o -7 1 2 83.83 81.49 6.15 o -6 1 2 44.83 18.65 5.39 o -5 1 2 253.98 313.77 10.16 o -4 1 2 6312.27 6450.51 44.87 o -3 1 2 4153.27 4147.64 53.88 o -2 1 2 22972.14 24352.76 143.33 o -1 1 2 31160.29 30894.23 112.37 o 0 1 2 196.66 220.35 11.47 o 1 1 2 6610.30 7210.52 51.54 o 2 1 2 9132.20 9854.63 48.28 o 3 1 2 1046.15 951.61 14.61 o 4 1 2 717.75 837.62 15.58 o 5 1 2 1832.64 2084.90 28.72 o 6 1 2 1721.59 1703.75 41.67 o 7 1 2 8.98 2.88 3.15 o 8 1 2 3061.18 2814.29 37.95 o 9 1 2 405.20 399.55 32.51 o 10 1 2 370.66 363.90 46.15 o 11 1 2 178.51 138.60 23.30 o 12 1 2 433.43 357.65 37.37 o 13 1 2 14.08 6.85 15.99 o 14 1 2 0.37 15.61 20.94 o -13 2 2 31.38 48.64 20.23 o -12 2 2 4.84 41.16 22.90 o -11 2 2 145.17 164.11 34.28 o -10 2 2 486.22 601.29 45.43 o -9 2 2 444.31 424.33 23.67 o -8 2 2 1399.50 1307.49 33.67 o -7 2 2 386.62 366.52 15.69 o -6 2 2 169.79 162.47 10.19 o -5 2 2 245.49 212.75 12.27 o -4 2 2 3250.84 3312.58 127.28 o -3 2 2 5.11 10.73 5.61 o -2 2 2 11559.24 11502.05 154.01 o -1 2 2 1473.56 1514.44 32.35 o 0 2 2 106596.09 102267.31 1031.20 o 1 2 2 4840.03 4990.53 52.69 o 2 2 2 21729.70 21697.92 323.65 o 3 2 2 29.68 22.51 4.97 o 4 2 2 175.85 216.31 10.29 o 5 2 2 2572.09 2906.27 75.44 o 6 2 2 1107.89 1147.53 31.33 o 7 2 2 0.02 1.57 3.31 o 8 2 2 92.22 97.86 6.42 o 9 2 2 1936.07 1896.61 45.41 o 10 2 2 1063.97 1047.84 55.27 o 11 2 2 206.20 222.11 29.18 o 12 2 2 154.26 156.55 26.83 o 13 2 2 64.55 99.16 36.81 o -13 3 2 1207.71 1331.98 76.62 o -12 3 2 1100.61 1276.26 73.83 o -11 3 2 12.05 42.58 18.86 o -10 3 2 368.29 435.28 39.56 o -9 3 2 1949.84 2085.54 55.73 o -8 3 2 2097.05 2165.36 80.57 o -7 3 2 17.01 13.28 8.59 o -6 3 2 953.48 960.48 23.04 o -5 3 2 36.96 27.90 6.00 o -4 3 2 1955.08 2232.34 80.16 o -3 3 2 0.51 -1.55 6.80 o -2 3 2 80.28 98.57 18.27 o -1 3 2 7696.94 8570.83 203.55 o 0 3 2 520.70 543.71 22.95 o 1 3 2 4192.48 3966.10 76.70 o 2 3 2 631.88 706.34 21.17 o 3 3 2 2636.75 2947.15 98.37 o 4 3 2 6198.96 6470.68 88.86 o 5 3 2 1491.28 1380.85 32.37 o 6 3 2 816.47 859.41 27.33 o 7 3 2 1943.85 2019.44 73.54 o 8 3 2 42.66 35.77 9.83 o 9 3 2 4.92 -0.02 6.58 o 10 3 2 4.96 13.41 30.95 o 11 3 2 177.10 137.55 24.99 o 12 3 2 142.65 162.88 27.04 o 13 3 2 28.50 26.14 21.34 o -12 4 2 1136.18 1194.87 102.31 o -11 4 2 1073.11 1121.64 94.57 o -10 4 2 742.18 687.87 70.69 o -9 4 2 2135.80 2141.25 72.76 o -8 4 2 132.39 138.65 16.20 o -7 4 2 67.53 78.17 14.89 o -6 4 2 1314.64 1200.36 51.42 o -5 4 2 63.61 54.15 20.94 o -4 4 2 1590.35 1707.47 78.30 o -3 4 2 952.92 1040.81 58.82 o -2 4 2 4683.69 5326.91 82.05 o -1 4 2 3662.36 3594.30 67.84 o 0 4 2 10862.25 11202.30 284.91 o 1 4 2 6082.11 6240.20 90.17 o 2 4 2 9165.84 9781.12 116.78 o 3 4 2 524.82 590.93 29.48 o 4 4 2 1740.84 1740.25 55.56 o 5 4 2 692.44 671.33 51.49 o 6 4 2 1925.50 2125.50 52.49 o 7 4 2 0.36 -1.53 6.40 o 8 4 2 239.59 210.11 23.07 o 9 4 2 186.29 208.39 20.75 o 10 4 2 81.73 118.29 22.73 o 11 4 2 981.40 996.12 60.80 o 12 4 2 170.36 160.08 28.70 o 13 4 2 7.75 32.81 20.67 o -11 5 2 328.32 307.85 52.69 o -10 5 2 3.88 49.75 29.21 o -9 5 2 75.44 76.60 17.66 o -8 5 2 877.78 913.84 41.86 o -7 5 2 131.03 138.65 20.80 o -6 5 2 1395.63 1367.74 86.43 o -5 5 2 1325.65 1282.24 77.90 o -4 5 2 402.43 431.12 27.48 o -3 5 2 209.07 192.39 19.56 o -2 5 2 414.20 519.93 33.75 o -1 5 2 40.32 69.89 12.52 o 0 5 2 1769.40 1699.98 51.69 o 1 5 2 879.51 849.01 36.89 o 2 5 2 1251.64 1417.68 46.86 o 3 5 2 1.41 -0.59 15.94 o 4 5 2 4101.92 4201.44 78.55 o 5 5 2 430.92 482.60 29.88 o 6 5 2 1100.08 1134.66 40.30 o 7 5 2 216.35 233.16 39.08 o 8 5 2 4.29 8.58 9.95 o 9 5 2 341.74 372.57 43.69 o 10 5 2 217.64 185.94 40.95 o 11 5 2 360.17 407.76 61.49 o -11 6 2 12.71 19.87 23.61 o -10 6 2 117.46 95.77 34.95 o -9 6 2 44.39 62.84 17.35 o -8 6 2 572.08 577.44 44.22 o -7 6 2 294.33 349.97 33.62 o -6 6 2 567.14 526.47 58.56 o -5 6 2 48.66 35.37 26.81 o -4 6 2 762.18 751.79 39.85 o -3 6 2 55.41 76.66 14.75 o -2 6 2 329.65 260.83 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