#------------------------------------------------------------------------------ #$Date: 2019-03-26 06:12:39 +0200 (Tue, 26 Mar 2019) $ #$Revision: 214338 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021552.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_2021552 _cell_angle_alpha 90.000 _cell_angle_beta 102.977 _cell_angle_gamma 90.000 _cell_length_a 9.1819 _cell_length_b 18.0782 _cell_length_c 11.7932 _exptl_crystal_F_000 926.00 _reflns_d_resolution_high 0.8371 _cod_data_source_file yp3177exp_2488sup2.hkl _cod_data_source_block exp_2488 _shelx_title ' exp_2488 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.81 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1454.51 1564.67 18.89 o 2 0 0 2925.12 2987.02 28.33 o 3 0 0 1080.54 1159.52 16.75 o 4 0 0 2794.28 3207.58 32.88 o 5 0 0 653.03 801.75 34.11 o 6 0 0 9.36 8.40 8.40 o 7 0 0 182.62 227.20 24.66 o 8 0 0 3940.04 93.92 47.75 o 9 0 0 83.32 1691.13 75.56 o 10 0 0 59.89 59.29 14.17 o 1 1 0 751.84 742.98 14.69 o 2 1 0 13046.47 13506.66 56.10 o 3 1 0 1050.61 1001.17 14.16 o 4 1 0 36.10 52.57 3.97 o 5 1 0 4492.05 4856.45 61.13 o 6 1 0 115.33 96.06 10.45 o 7 1 0 229.51 220.38 25.19 o 8 1 0 215.64 251.59 61.13 o 9 1 0 103.72 1713.15 230.61 o 10 1 0 40.99 41.13 9.63 o 1 2 0 11029.16 10404.40 62.96 o 2 2 0 13189.04 13416.82 48.57 o 3 2 0 1887.01 1772.78 17.02 o 4 2 0 238.59 186.76 10.45 o 5 2 0 74.54 34.10 6.79 o 6 2 0 1953.62 1951.38 63.49 o 7 2 0 1191.89 1211.15 51.95 o 8 2 0 0.99 5.94 22.56 o 9 2 0 337.29 1816.51 467.78 o 10 2 0 270.40 278.59 17.62 o 1 3 0 53.71 33.06 5.77 o 2 3 0 2808.55 2847.06 44.60 o 3 3 0 7830.17 8232.09 37.51 o 4 3 0 543.96 709.37 38.83 o 5 3 0 2080.15 2263.58 62.44 o 6 3 0 62.50 89.20 16.79 o 7 3 0 784.33 879.04 53.52 o 8 3 0 35.59 78.87 50.63 o 9 3 0 7.30 599.87 507.39 o 10 3 0 9.72 13.66 9.71 o 0 4 0 48.10 53.00 4.72 o 1 4 0 8894.79 8767.15 101.01 o 2 4 0 330.42 248.09 7.26 o 3 4 0 1353.19 1328.50 18.04 o 4 4 0 2255.51 2439.36 58.24 o 5 4 0 687.16 781.81 38.30 o 6 4 0 101.62 103.37 18.89 o 7 4 0 257.05 292.92 17.97 o 8 4 0 1387.89 1319.18 57.19 o 9 4 0 427.95 543.38 80.54 o 10 4 0 12.12 5.86 6.27 o 1 5 0 16.75 31.66 2.30 o 2 5 0 3756.13 3685.83 32.43 o 3 5 0 994.87 1087.39 22.78 o 4 5 0 99.62 95.50 14.69 o 5 5 0 527.44 517.88 32.01 o 6 5 0 58.21 82.90 17.32 o 7 5 0 610.01 662.89 31.21 o 8 5 0 675.98 517.76 168.17 o 9 5 0 304.05 288.06 29.91 o 10 5 0 8.72 3.45 5.67 o 0 6 0 15263.90 14026.92 85.72 o 1 6 0 247.39 235.82 7.08 o 2 6 0 8612.75 8491.90 45.71 o 3 6 0 1147.57 1249.33 39.35 o 4 6 0 409.35 357.32 25.19 o 5 6 0 606.47 588.72 35.68 o 6 6 0 1994.84 2034.29 71.36 o 7 6 0 514.35 567.67 24.02 o 8 6 0 526.34 523.33 32.27 o 9 6 0 9.27 -1.57 12.59 o 10 6 0 500.58 496.90 30.43 o 1 7 0 1893.09 1950.37 21.25 o 2 7 0 231.03 219.26 11.43 o 3 7 0 29.40 24.66 9.44 o 4 7 0 22.93 14.69 10.49 o 5 7 0 33.09 35.68 12.07 o 6 7 0 315.76 322.42 22.07 o 7 7 0 910.41 1034.11 32.71 o 8 7 0 86.13 93.01 23.61 o 9 7 0 172.99 182.60 24.14 o 10 7 0 47.73 42.50 11.02 o 0 8 0 26.32 19.94 8.92 o 1 8 0 1269.02 1071.02 21.39 o 2 8 0 1475.32 1743.07 42.50 o 3 8 0 2329.89 2364.85 57.72 o 4 8 0 787.84 699.96 36.20 o 5 8 0 97.52 102.84 18.36 o 6 8 0 2913.55 3076.13 53.40 o 7 8 0 346.37 368.26 20.40 o 8 8 0 3.85 1.96 7.06 o 9 8 0 246.92 311.15 29.38 o 1 9 0 1003.58 1111.01 28.20 o 2 9 0 655.14 741.41 35.16 o 3 9 0 0.13 5.77 7.87 o 4 9 0 54.35 65.06 13.12 o 5 9 0 1449.35 1403.59 58.77 o 6 9 0 291.91 306.60 18.41 o 7 9 0 47.18 35.92 10.74 o 8 9 0 1.77 3.30 8.14 o 9 9 0 58.23 50.37 14.69 o 0 10 0 1217.55 1372.11 46.70 o 1 10 0 2405.80 2381.03 43.76 o 2 10 0 1936.22 2149.72 61.92 o 3 10 0 1215.20 1185.48 32.87 o 4 10 0 2006.08 2096.73 65.06 o 5 10 0 833.61 876.97 27.94 o 6 10 0 671.06 710.29 26.73 o 7 10 0 178.10 197.48 19.28 o 8 10 0 74.36 69.14 12.33 o 9 10 0 60.30 84.48 15.22 o 1 11 0 204.14 149.02 13.36 o 2 11 0 631.14 593.44 35.16 o 3 11 0 531.86 559.86 36.73 o 4 11 0 37.86 55.09 15.22 o 5 11 0 177.43 138.51 12.61 o 6 11 0 2330.85 2400.69 48.35 o 7 11 0 120.48 104.11 14.34 o 8 11 0 61.76 29.46 10.00 o 9 11 0 128.47 139.05 17.32 o 0 12 0 2825.41 2831.31 76.08 o 1 12 0 0.67 6.26 7.39 o 2 12 0 4288.45 4177.19 95.50 o 3 12 0 1131.48 1176.92 54.04 o 4 12 0 21.25 21.95 6.40 o 5 12 0 513.08 546.69 23.63 o 6 12 0 1053.66 1036.20 39.31 o 7 12 0 78.56 70.79 12.61 o 8 12 0 440.87 507.01 24.11 o 1 13 0 718.02 698.30 29.12 o 2 13 0 505.72 491.65 35.68 o 3 13 0 325.92 284.54 16.11 o 4 13 0 49.80 52.23 8.94 o 5 13 0 263.36 285.88 30.70 o 6 13 0 19.05 13.23 8.19 o 7 13 0 751.82 731.85 32.79 o 8 13 0 4.27 2.69 6.27 o 0 14 0 2296.68 2457.72 78.71 o 1 14 0 5.32 6.30 11.02 o 2 14 0 52.49 44.04 6.82 o 3 14 0 251.34 229.72 15.44 o 4 14 0 1530.46 1519.37 37.97 o 5 14 0 55.65 65.08 11.68 o 6 14 0 393.72 366.55 23.00 o 7 14 0 475.50 464.67 23.54 o 8 14 0 534.82 538.35 29.38 o 1 15 0 1137.49 1160.37 40.63 o 2 15 0 94.29 105.72 11.58 o 3 15 0 772.64 707.05 27.15 o 4 15 0 47.77 31.77 22.04 o 5 15 0 426.00 397.80 24.11 o 6 15 0 70.20 52.25 11.06 o 7 15 0 74.53 78.10 10.68 o 0 16 0 246.43 230.12 31.74 o 1 16 0 8.63 1.98 7.15 o 2 16 0 439.46 450.65 25.59 o 3 16 0 314.88 286.98 21.15 o 4 16 0 222.34 212.94 18.18 o 5 16 0 341.58 362.52 22.07 o 6 16 0 1067.87 1134.62 33.93 o 7 16 0 109.13 95.35 9.63 o 1 17 0 11.73 11.64 6.66 o 2 17 0 348.15 314.75 33.84 o 3 17 0 24.24 23.39 8.67 o 4 17 0 0.84 -5.15 7.23 o 5 17 0 279.38 283.19 18.73 o 6 17 0 189.11 194.63 13.67 o 0 18 0 1020.74 974.38 49.32 o 1 18 0 9.19 6.30 7.05 o 2 18 0 98.85 83.84 11.68 o 3 18 0 664.76 723.62 29.49 o 4 18 0 408.00 387.50 20.96 o 5 18 0 185.48 191.03 13.73 o 1 19 0 1.96 -4.61 7.08 o 2 19 0 42.66 76.85 10.94 o 3 19 0 380.51 405.27 20.41 o 4 19 0 8.32 7.46 5.67 o 5 19 0 492.82 495.32 25.19 o 0 20 0 22.04 19.94 11.02 o 1 20 0 215.56 227.15 18.63 o 2 20 0 535.09 513.16 30.43 o 1 21 0 119.25 89.72 13.64 o 2 21 0 0.18 5.25 5.77 o -10 1 1 4.83 8.40 7.05 o -8 1 1 4.38 292.97 204.08 o -7 1 1 868.63 950.77 47.75 o -6 1 1 632.61 642.09 30.43 o -5 1 1 1055.60 1150.01 28.34 o -4 1 1 2199.48 2147.08 27.22 o -3 1 1 182.60 256.05 7.32 o -2 1 1 3097.79 3402.72 45.12 o -1 1 1 4231.87 4489.91 39.88 o 0 1 1 9132.21 8794.50 29.38 o 1 1 1 387.17 479.58 12.07 o 2 1 1 19821.92 18858.24 131.32 o 3 1 1 11298.43 11566.62 42.71 o 4 1 1 11149.48 10992.87 63.21 o 5 1 1 1422.47 1385.09 32.80 o 6 1 1 1495.25 1658.71 40.19 o 7 1 1 602.37 671.96 29.30 o 9 1 1 568.46 599.53 28.37 o 10 1 1 82.11 101.93 16.00 o -10 2 1 243.88 258.48 18.18 o -9 2 1 1.95 14.17 13.12 o -8 2 1 10.39 15.58 7.44 o -7 2 1 644.58 676.82 39.35 o -6 2 1 54.26 80.80 16.27 o -5 2 1 8.63 15.52 5.53 o -4 2 1 1292.03 1443.45 22.29 o -3 2 1 11118.48 10608.19 41.33 o -2 2 1 191.57 125.53 7.39 o -1 2 1 4702.35 4875.04 44.60 o 0 2 1 199.09 226.24 4.42 o 1 2 1 2297.56 2341.24 31.48 o 2 2 1 7723.15 7708.43 37.66 o 3 2 1 622.24 532.98 10.71 o 4 2 1 2.41 3.78 3.49 o 5 2 1 3435.08 3631.82 72.15 o 6 2 1 1622.38 1563.62 58.77 o 7 2 1 609.46 620.07 28.34 o 8 2 1 10.24 10.49 13.12 o 9 2 1 196.43 1258.96 348.14 o 10 2 1 103.77 102.09 10.94 o -10 3 1 0.67 -7.35 11.54 o -9 3 1 29.23 19.41 13.64 o -8 3 1 3060.59 3178.46 67.82 o -7 3 1 127.56 148.89 13.01 o -6 3 1 844.21 909.84 45.12 o -5 3 1 6003.58 5718.77 96.55 o -4 3 1 3360.13 3408.17 69.79 o -3 3 1 116.86 134.16 5.13 o -2 3 1 972.31 835.86 24.66 o -1 3 1 1775.71 1764.55 31.22 o 0 3 1 31061.03 25903.57 67.17 o 1 3 1 1279.94 1132.84 25.19 o 2 3 1 1664.75 1801.72 21.51 o 3 3 1 15212.48 14898.65 78.57 o 4 3 1 1646.45 1890.59 60.34 o 5 3 1 1336.04 1361.61 50.37 o 6 3 1 361.69 359.95 29.91 o 7 3 1 229.41 240.98 19.66 o 8 3 1 987.41 1062.53 57.19 o 9 3 1 276.82 579.33 333.45 o 10 3 1 3.26 2.35 8.92 o -10 4 1 153.26 175.78 20.99 o -9 4 1 170.82 135.90 22.04 o -8 4 1 2.38 12.15 9.94 o -7 4 1 568.78 590.18 24.21 o -6 4 1 48.38 33.58 13.12 o -5 4 1 257.67 263.40 23.09 o -4 4 1 75.21 60.87 11.02 o -3 4 1 709.13 507.68 15.94 o -2 4 1 6183.58 5772.82 64.54 o -1 4 1 2963.28 2907.33 20.16 o 0 4 1 1518.97 1469.41 18.55 o 1 4 1 1145.84 1187.02 57.19 o 2 4 1 1036.15 1168.23 29.46 o 3 4 1 1271.86 1316.66 19.85 o 4 4 1 441.43 449.15 27.28 o 5 4 1 854.62 829.04 41.45 o 6 4 1 2671.67 2753.66 81.33 o 7 4 1 888.47 921.12 30.08 o 8 4 1 377.41 283.97 46.44 o 9 4 1 0.82 456.99 456.49 o 10 4 1 5.85 4.58 5.29 o -10 5 1 228.57 239.27 23.61 o -9 5 1 102.56 72.41 18.36 o -8 5 1 126.16 148.33 15.30 o -7 5 1 886.55 915.46 30.07 o -6 5 1 3016.74 3162.40 86.05 o -5 5 1 807.10 1033.15 44.60 o -4 5 1 1124.83 1031.57 38.83 o -3 5 1 2781.25 2767.30 54.57 o -2 5 1 58.12 90.89 4.74 o -1 5 1 130.42 98.03 3.91 o 0 5 1 2294.45 2224.40 20.68 o 1 5 1 13615.89 12895.08 55.73 o 2 5 1 9821.97 9926.99 49.19 o 3 5 1 51.09 54.75 4.83 o 4 5 1 1758.52 1739.40 53.00 o 5 5 1 2988.23 3202.28 80.80 o 6 5 1 358.25 355.75 32.01 o 7 5 1 372.13 369.01 20.18 o 8 5 1 52.79 48.67 59.55 o 9 5 1 576.01 675.74 68.47 o 10 5 1 328.44 293.45 20.46 o -10 6 1 181.20 190.47 20.46 o -9 6 1 172.46 182.07 24.14 o -8 6 1 607.80 635.12 41.45 o -7 6 1 91.74 97.53 12.01 o -6 6 1 2.89 0.00 11.54 o -5 6 1 165.89 167.38 20.46 o -4 6 1 678.38 686.84 33.06 o -3 6 1 1258.01 1178.49 37.78 o -2 6 1 2626.26 2630.80 28.67 o -1 6 1 443.41 481.56 8.87 o 0 6 1 2156.35 2101.49 17.89 o 1 6 1 856.83 822.51 13.56 o 2 6 1 681.87 661.40 18.54 o 3 6 1 3.69 0.80 4.54 o 4 6 1 1566.13 1580.41 52.47 o 5 6 1 645.33 575.08 36.20 o 6 6 1 12.04 20.46 11.02 o 7 6 1 533.65 544.17 24.10 o 8 6 1 73.67 98.05 59.29 o 9 6 1 80.65 65.06 16.27 o 10 6 1 109.85 113.34 15.22 o -10 7 1 112.22 118.06 15.74 o -9 7 1 1209.65 1374.21 59.29 o -8 7 1 21.22 10.32 8.95 o -7 7 1 11.89 13.34 6.83 o -6 7 1 469.65 532.58 38.30 o -5 7 1 528.20 500.57 33.58 o -4 7 1 811.86 684.22 34.11 o -3 7 1 3184.41 3393.80 65.59 o -2 7 1 4999.57 4861.11 37.30 o -1 7 1 6061.23 5811.37 32.82 o 0 7 1 5616.43 5966.02 32.61 o 1 7 1 884.31 997.57 12.50 o 2 7 1 3511.36 3848.29 46.43 o 3 7 1 2617.16 2540.48 41.92 o 4 7 1 1279.78 1205.77 47.22 o 5 7 1 145.91 114.39 18.36 o 6 7 1 1327.81 1453.72 36.64 o 7 7 1 40.67 38.24 8.77 o 8 7 1 447.49 482.73 38.30 o 9 7 1 44.61 72.93 16.27 o -10 8 1 0.55 -2.10 7.35 o -9 8 1 12.61 13.64 12.59 o -8 8 1 59.38 54.68 11.58 o -7 8 1 18.84 15.92 7.62 o -6 8 1 1427.28 1415.12 36.32 o -5 8 1 386.15 384.08 30.43 o -4 8 1 14.56 6.82 9.44 o -3 8 1 239.79 229.30 18.89 o -2 8 1 191.84 203.06 10.76 o -1 8 1 1011.45 859.72 18.66 o 0 8 1 6705.35 7215.28 53.25 o 1 8 1 48.48 39.08 3.89 o 2 8 1 952.31 885.76 23.83 o 3 8 1 0.96 9.55 6.30 o 4 8 1 2159.40 2129.78 64.01 o 5 8 1 102.84 89.20 17.32 o 6 8 1 68.93 60.21 9.77 o 7 8 1 755.33 807.53 35.57 o 8 8 1 11.33 10.49 13.64 o 9 8 1 19.35 41.45 13.12 o -9 9 1 208.38 240.32 25.19 o -8 9 1 347.57 386.89 24.83 o -7 9 1 1099.07 1072.55 41.18 o -6 9 1 1626.99 1626.27 39.57 o -5 9 1 28.07 39.35 13.12 o -4 9 1 1.54 2.62 7.87 o -3 9 1 4659.55 4970.54 85.00 o -2 9 1 1647.77 1400.97 47.75 o -1 9 1 1909.23 2118.38 34.17 o 0 9 1 3521.98 3351.97 56.18 o 1 9 1 1171.24 1189.08 24.28 o 2 9 1 5718.62 6183.52 78.87 o 3 9 1 1206.07 1187.75 31.51 o 4 9 1 2.55 -8.40 8.40 o 5 9 1 4154.20 4276.88 102.32 o 6 9 1 2140.37 2099.51 44.93 o 7 9 1 68.58 95.38 14.25 o 8 9 1 441.08 475.38 37.78 o 9 9 1 252.93 261.83 24.66 o -9 10 1 153.87 158.99 19.41 o -8 10 1 72.42 75.55 12.43 o -7 10 1 528.39 539.41 29.49 o -6 10 1 241.16 231.21 16.14 o -5 10 1 188.77 177.36 20.20 o -4 10 1 3853.98 3994.06 88.68 o -3 10 1 49.52 54.67 8.32 o -2 10 1 33.70 36.20 11.54 o -1 10 1 4368.78 4320.99 70.24 o 0 10 1 532.72 597.28 18.27 o 1 10 1 2448.82 2499.45 37.91 o 2 10 1 2449.98 2528.89 78.44 o 3 10 1 14.77 18.61 6.68 o 4 10 1 1406.38 1349.02 53.52 o 5 10 1 42.94 54.64 8.37 o 6 10 1 228.88 243.45 16.61 o 7 10 1 401.53 456.90 26.48 o 8 10 1 363.66 443.90 35.68 o 9 10 1 5.79 1.05 9.97 o -9 11 1 654.78 754.53 35.68 o -8 11 1 245.47 224.45 18.34 o -7 11 1 104.45 80.34 15.22 o -6 11 1 296.14 298.22 18.47 o -5 11 1 268.89 292.33 17.00 o -4 11 1 237.06 187.84 25.19 o -3 11 1 175.02 234.02 25.19 o -2 11 1 456.10 556.19 34.63 o -1 11 1 6679.39 6515.84 76.95 o 0 11 1 1110.20 1142.59 32.59 o 1 11 1 969.25 905.66 45.39 o 2 11 1 0.19 13.64 11.54 o 3 11 1 1078.98 1110.28 49.32 o 4 11 1 1101.85 1125.49 53.52 o 5 11 1 42.25 39.15 7.40 o 6 11 1 837.99 846.73 39.09 o 7 11 1 2726.60 3044.37 64.14 o 8 11 1 531.77 559.34 37.25 o -9 12 1 53.18 56.14 11.02 o -8 12 1 162.01 141.06 14.79 o -7 12 1 400.55 352.01 23.17 o -6 12 1 730.31 667.20 32.25 o -5 12 1 14.22 3.92 8.35 o -4 12 1 522.86 551.28 22.84 o -3 12 1 1.96 -1.57 12.59 o -2 12 1 2623.28 2654.49 77.66 o -1 12 1 229.19 252.49 24.92 o 0 12 1 4.60 6.70 6.48 o 1 12 1 9.49 8.60 7.17 o 2 12 1 1009.06 965.98 45.65 o 3 12 1 636.89 677.92 40.93 o 4 12 1 183.15 204.49 14.23 o 5 12 1 201.53 221.93 15.85 o 6 12 1 278.68 260.04 20.37 o 7 12 1 21.71 23.40 9.41 o 8 12 1 273.40 319.02 27.28 o -8 13 1 1.48 3.37 7.02 o -7 13 1 460.55 486.03 25.57 o -6 13 1 428.69 395.43 24.67 o -5 13 1 215.97 212.34 15.63 o -4 13 1 1163.57 1097.94 32.39 o -3 13 1 2239.47 2169.19 53.98 o -2 13 1 3326.22 3390.65 91.82 o -1 13 1 1395.90 1413.46 40.99 o 0 13 1 970.89 1027.21 34.65 o 1 13 1 1273.43 1250.39 38.71 o 2 13 1 2299.24 2365.90 73.98 o 3 13 1 716.73 759.65 25.93 o 4 13 1 83.18 67.56 9.88 o 5 13 1 192.48 216.71 19.25 o 6 13 1 557.86 556.15 28.17 o 7 13 1 46.30 44.76 10.08 o 8 13 1 95.44 119.11 17.32 o -8 14 1 0.20 2.30 5.74 o -7 14 1 192.67 199.33 16.68 o -6 14 1 9.55 10.96 7.82 o -5 14 1 364.44 369.62 23.51 o -4 14 1 802.05 740.61 26.89 o -3 14 1 1636.13 1629.43 39.03 o -2 14 1 68.47 41.09 10.35 o -1 14 1 1085.62 1089.69 38.02 o 0 14 1 58.89 34.89 10.02 o 1 14 1 2093.89 2129.41 51.73 o 2 14 1 12.22 0.71 7.87 o 3 14 1 124.63 133.14 11.76 o 4 14 1 108.17 123.23 14.28 o 5 14 1 464.76 498.24 27.05 o 6 14 1 46.14 32.07 9.83 o 7 14 1 15.81 9.97 12.07 o -7 15 1 115.69 85.18 11.43 o -6 15 1 304.29 306.85 20.40 o -5 15 1 1052.83 1180.50 40.42 o -4 15 1 683.28 593.78 29.48 o -3 15 1 970.25 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