#------------------------------------------------------------------------------ #$Date: 2019-11-26 07:53:45 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242989 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021829.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_2021829 _cell_angle_alpha 90.000 _cell_angle_beta 105.719 _cell_angle_gamma 90.000 _cell_length_a 9.5941 _cell_length_b 14.9735 _cell_length_c 10.7212 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.8203 _cod_data_source_file yp31991sup2.hkl _cod_data_source_block 1 _shelx_title ' CF solution in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.47 _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 2 0 0 3155.94 2747.34 43.43 o 3 0 0 294.19 378.82 44.50 o 4 0 0 2883.88 3148.99 50.89 o 5 0 0 2539.28 2486.16 55.49 o 6 0 0 4738.86 4741.12 89.45 o 7 0 0 1717.94 1922.19 93.33 o 8 0 0 1230.15 1326.11 102.96 o 9 0 0 3.19 -53.49 54.12 o 10 0 0 482.94 447.55 79.57 o 11 0 0 84.07 70.82 51.46 o 2 1 0 3.23 17.19 3.57 o 3 1 0 16880.00 16231.05 127.76 o 4 1 0 484.30 455.70 11.26 o 5 1 0 1148.84 1058.62 23.85 o 6 1 0 112.07 116.73 11.01 o 7 1 0 1048.81 1156.08 36.03 o 8 1 0 142.90 139.95 17.46 o 9 1 0 183.42 166.03 37.53 o 10 1 0 101.13 74.53 60.45 o 11 1 0 24.80 32.91 64.74 o 1 2 0 160.75 101.16 5.90 o 2 2 0 890.21 1046.36 22.42 o 3 2 0 102.39 105.77 6.74 o 4 2 0 2414.76 2347.72 29.71 o 5 2 0 4501.18 4646.41 65.90 o 6 2 0 89.92 69.33 20.58 o 7 2 0 81.66 68.25 6.76 o 8 2 0 123.91 155.46 31.77 o 9 2 0 442.85 444.06 50.54 o 10 2 0 51.10 19.72 74.13 o 11 2 0 12.31 26.31 105.63 o 1 3 0 1835.28 1735.24 22.75 o 2 3 0 1674.55 1427.50 16.41 o 3 3 0 277.99 296.18 8.20 o 4 3 0 4657.05 4197.80 44.36 o 5 3 0 4825.59 4734.85 57.91 o 6 3 0 2929.74 3018.96 69.72 o 7 3 0 75.49 61.25 13.66 o 8 3 0 280.79 344.84 26.77 o 9 3 0 120.23 298.87 44.43 o 10 3 0 171.70 140.94 101.33 o 11 3 0 309.84 364.03 98.83 o 0 4 0 1110.72 1048.88 42.34 o 1 4 0 1453.19 1450.73 25.54 o 2 4 0 46.33 66.82 4.21 o 3 4 0 384.41 400.50 9.95 o 4 4 0 1512.26 1419.28 32.93 o 5 4 0 896.58 880.74 23.84 o 6 4 0 0.81 8.53 5.86 o 7 4 0 175.56 154.51 19.71 o 8 4 0 566.69 676.32 41.58 o 9 4 0 76.78 172.77 51.75 o 10 4 0 192.83 255.31 44.74 o 1 5 0 2948.53 2872.66 34.23 o 2 5 0 814.36 943.39 24.69 o 3 5 0 2401.96 2244.20 33.03 o 4 5 0 2678.68 2557.03 33.91 o 5 5 0 739.19 681.99 20.40 o 6 5 0 139.72 112.18 13.72 o 7 5 0 359.41 407.95 30.14 o 8 5 0 86.63 88.05 16.26 o 9 5 0 338.34 372.90 47.63 o 10 5 0 53.66 77.14 32.24 o 0 6 0 3496.72 3554.79 101.06 o 1 6 0 614.53 508.89 16.44 o 2 6 0 459.82 439.73 12.35 o 3 6 0 231.57 213.70 8.94 o 4 6 0 808.15 708.15 17.02 o 5 6 0 183.35 156.48 9.06 o 6 6 0 3633.13 3650.62 69.53 o 7 6 0 257.61 234.39 33.09 o 8 6 0 26.41 24.20 19.90 o 9 6 0 100.88 111.93 19.90 o 10 6 0 527.60 656.75 63.70 o 1 7 0 2.65 16.04 5.79 o 2 7 0 209.96 284.58 11.05 o 3 7 0 3656.28 3776.44 54.18 o 4 7 0 239.87 233.89 10.47 o 5 7 0 10.86 4.47 4.24 o 6 7 0 74.33 80.05 11.86 o 7 7 0 1519.20 1608.35 60.82 o 8 7 0 3.09 5.54 11.08 o 9 7 0 73.18 90.91 33.24 o 10 7 0 43.69 42.16 27.04 o 0 8 0 741.30 880.21 34.21 o 1 8 0 3458.96 3763.31 64.54 o 2 8 0 1417.91 1385.22 28.16 o 3 8 0 103.75 101.84 7.21 o 4 8 0 51.84 44.95 5.06 o 5 8 0 27.12 19.79 7.45 o 6 8 0 139.60 142.65 15.44 o 7 8 0 22.42 31.98 10.28 o 8 8 0 217.18 223.99 25.86 o 9 8 0 427.52 529.76 40.78 o 10 8 0 44.76 46.03 24.40 o 1 9 0 4452.66 4507.43 76.32 o 2 9 0 1532.74 1538.11 36.72 o 3 9 0 1542.87 1635.17 32.88 o 4 9 0 2420.14 2334.81 49.80 o 5 9 0 1770.71 1776.52 45.30 o 6 9 0 431.60 396.47 44.86 o 7 9 0 224.73 203.45 19.14 o 8 9 0 45.23 31.66 17.47 o 9 9 0 3.59 25.84 46.86 o 0 10 0 23.11 58.60 12.11 o 1 10 0 1806.54 1918.34 41.85 o 2 10 0 5840.53 6146.46 121.78 o 3 10 0 1234.17 1197.35 34.23 o 4 10 0 669.85 610.58 24.58 o 5 10 0 501.75 468.38 31.12 o 6 10 0 0.45 -6.54 7.27 o 7 10 0 230.78 256.39 31.86 o 8 10 0 312.85 376.08 35.13 o 9 10 0 164.82 174.09 25.36 o 1 11 0 35.86 38.81 7.98 o 2 11 0 1382.81 1388.07 38.74 o 3 11 0 4635.89 4603.95 84.94 o 4 11 0 407.25 404.77 30.04 o 5 11 0 22.75 12.93 7.22 o 6 11 0 2.85 -4.61 10.43 o 7 11 0 147.88 164.36 28.00 o 8 11 0 24.55 23.36 13.65 o 0 12 0 6745.35 7106.18 139.64 o 1 12 0 1449.36 1409.93 39.26 o 2 12 0 228.82 205.64 16.08 o 3 12 0 10.97 14.69 6.53 o 4 12 0 163.11 155.91 14.02 o 5 12 0 124.22 129.06 18.89 o 6 12 0 1610.93 1701.42 66.03 o 7 12 0 1038.87 1178.66 107.12 o 8 12 0 316.32 360.82 40.77 o 1 13 0 89.97 97.81 11.68 o 2 13 0 3.45 2.61 6.31 o 3 13 0 1232.00 1205.83 41.65 o 4 13 0 49.57 41.85 11.32 o 5 13 0 5.94 -5.80 11.84 o 6 13 0 28.73 23.41 13.60 o 7 13 0 184.09 195.39 34.46 o 0 14 0 2.40 20.45 10.96 o 1 14 0 436.39 459.58 24.19 o 2 14 0 460.72 513.24 27.94 o 3 14 0 505.16 488.94 35.03 o 4 14 0 21.92 19.23 9.90 o 5 14 0 77.93 67.26 16.57 o 6 14 0 53.61 48.57 18.22 o 7 14 0 209.96 215.61 34.12 o 1 15 0 134.81 118.99 13.66 o 2 15 0 1323.56 1279.19 47.20 o 3 15 0 619.06 641.86 34.16 o 4 15 0 197.33 221.40 24.21 o 5 15 0 634.66 642.37 53.62 o 6 15 0 325.46 339.48 33.56 o 0 16 0 56.01 60.01 15.33 o 1 16 0 134.39 127.24 19.28 o 2 16 0 38.42 32.57 10.78 o 3 16 0 9.88 13.14 9.65 o 4 16 0 340.97 345.21 26.57 o 5 16 0 78.43 91.94 23.75 o 1 17 0 27.73 22.43 11.11 o 2 17 0 180.29 201.46 21.09 o 3 17 0 657.89 627.07 36.48 o 4 17 0 1.74 2.57 12.28 o 0 18 0 637.59 629.62 75.93 o 1 18 0 258.43 273.67 29.99 o -11 1 1 130.63 119.44 42.73 o -10 1 1 0.07 -2.86 40.79 o -9 1 1 18.21 -35.51 35.51 o -8 1 1 194.57 172.95 48.02 o -7 1 1 1321.82 1284.43 32.35 o -6 1 1 1008.87 852.86 26.48 o -5 1 1 5980.74 6094.61 89.30 o -4 1 1 2331.91 2347.19 47.65 o -3 1 1 1.97 3.05 3.05 o -2 1 1 143.44 162.04 7.62 o 1 1 1 11445.61 10978.50 273.32 o 2 1 1 1684.25 1798.00 34.25 o 3 1 1 165.08 150.61 9.65 o 4 1 1 1816.12 1663.39 24.35 o 5 1 1 77.47 63.42 5.79 o 6 1 1 125.90 153.90 16.29 o 7 1 1 29.13 23.79 6.17 o 8 1 1 139.16 -5.71 37.93 o 9 1 1 49.89 -8.18 32.47 o 10 1 1 101.67 71.38 38.77 o -11 2 1 197.68 251.34 69.81 o -10 2 1 525.20 685.28 98.71 o -9 2 1 515.68 510.23 55.52 o -8 2 1 452.67 465.48 34.04 o -7 2 1 68.31 61.10 15.28 o -6 2 1 923.65 910.84 23.00 o -5 2 1 367.21 415.06 19.48 o -4 2 1 1824.22 1839.04 29.48 o -3 2 1 4278.11 4287.07 48.28 o -2 2 1 7241.99 6888.81 70.47 o -1 2 1 393.06 374.50 23.13 o 0 2 1 5888.54 6093.97 113.62 o 1 2 1 2929.99 2763.01 46.30 o 2 2 1 2260.82 2014.20 22.43 o 3 2 1 9.94 10.82 2.65 o 4 2 1 92.24 50.92 8.06 o 5 2 1 1683.13 1711.19 36.72 o 6 2 1 3030.18 3099.97 63.36 o 7 2 1 679.48 785.15 35.58 o 8 2 1 274.65 287.57 41.27 o 9 2 1 11.09 21.85 32.83 o 10 2 1 47.97 28.58 66.60 o -11 3 1 0.09 8.08 103.18 o -10 3 1 257.53 220.25 147.01 o -9 3 1 0.62 62.70 31.76 o -8 3 1 212.82 282.52 75.62 o -7 3 1 470.65 457.56 24.55 o -6 3 1 83.04 80.73 7.16 o -5 3 1 27.51 9.81 4.89 o -4 3 1 254.40 268.05 10.36 o -3 3 1 1461.28 1607.10 19.67 o -2 3 1 5416.63 4991.95 42.70 o -1 3 1 2181.25 2062.31 34.03 o 0 3 1 428.89 543.58 15.79 o 1 3 1 72.02 81.10 9.54 o 2 3 1 1170.47 1077.93 13.37 o 3 3 1 0.57 10.21 3.19 o 4 3 1 421.18 470.08 15.01 o 5 3 1 374.10 378.32 19.52 o 6 3 1 323.62 284.66 22.43 o 7 3 1 0.76 -4.88 8.15 o 8 3 1 4.34 28.88 28.21 o 9 3 1 6.89 76.75 34.26 o 10 3 1 49.13 46.25 60.34 o -11 4 1 67.79 74.54 32.22 o -10 4 1 165.43 307.65 70.63 o -9 4 1 692.18 840.39 58.57 o -8 4 1 420.67 500.87 39.20 o -7 4 1 249.75 230.80 7.92 o -6 4 1 291.38 243.62 13.53 o -5 4 1 6.16 6.25 3.42 o -4 4 1 861.07 855.15 17.81 o -3 4 1 1136.64 975.53 15.71 o -2 4 1 1229.32 1163.84 20.76 o -1 4 1 3351.42 3502.64 54.52 o 0 4 1 13678.95 13125.58 151.08 o 1 4 1 4148.34 4442.34 125.33 o 2 4 1 889.23 726.89 10.96 o 3 4 1 730.63 651.98 12.19 o 4 4 1 2278.01 2241.59 40.48 o 5 4 1 2757.83 2783.15 45.25 o 6 4 1 3011.59 2986.61 78.96 o 7 4 1 923.34 971.61 48.52 o 8 4 1 300.79 379.14 31.81 o 9 4 1 2.70 43.18 32.65 o 10 4 1 2.68 73.63 34.11 o -11 5 1 59.89 127.82 40.96 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55.48 4.35 o 5 6 1 7.83 3.07 6.18 o 6 6 1 90.24 100.67 22.00 o 7 6 1 1.05 12.20 22.23 o 8 6 1 47.50 29.71 22.95 o 9 6 1 11.17 6.40 23.63 o 10 6 1 0.47 21.68 27.58 o -10 7 1 0.70 10.37 25.74 o -9 7 1 179.66 164.44 23.37 o -8 7 1 59.21 48.24 12.59 o -7 7 1 202.08 231.89 19.75 o -6 7 1 2351.49 2318.39 44.27 o -5 7 1 7049.89 6614.85 120.72 o -4 7 1 1881.67 1801.16 35.21 o -3 7 1 2363.87 2517.00 45.76 o -2 7 1 139.19 124.75 9.70 o -1 7 1 248.79 263.76 15.28 o 0 7 1 631.71 558.25 22.21 o 1 7 1 8422.50 8490.50 85.69 o 2 7 1 9051.40 8599.75 129.92 o 3 7 1 3277.86 3094.34 40.22 o 4 7 1 939.76 891.44 18.64 o 5 7 1 825.58 864.86 42.80 o 6 7 1 115.02 96.08 16.65 o 7 7 1 21.76 1.66 18.20 o 8 7 1 123.94 114.08 19.12 o 9 7 1 373.34 467.65 53.22 o 10 7 1 478.92 602.32 105.21 o -10 8 1 59.90 66.13 28.06 o -9 8 1 95.97 110.14 21.27 o -8 8 1 661.77 660.24 34.19 o -7 8 1 2.63 -4.08 7.27 o -6 8 1 28.07 26.01 9.17 o -5 8 1 111.53 100.74 9.43 o -4 8 1 120.53 81.36 10.30 o -3 8 1 1625.64 1559.42 36.57 o -2 8 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10 1 142.77 156.19 14.88 o -4 10 1 2388.12 2406.83 71.05 o -3 10 1 3442.87 3624.95 88.79 o -2 10 1 2497.07 2503.01 58.95 o -1 10 1 1698.85 1713.98 47.34 o 0 10 1 1778.99 1827.31 40.27 o 1 10 1 606.14 547.78 19.72 o 2 10 1 13.50 17.98 6.57 o 3 10 1 281.42 261.77 20.00 o 4 10 1 576.46 509.45 18.54 o 5 10 1 11.36 12.40 5.50 o 6 10 1 319.07 353.49 35.35 o 7 10 1 769.25 754.52 52.18 o 8 10 1 195.32 226.08 29.32 o 9 10 1 3.50 -8.76 24.22 o -9 11 1 2.28 -7.32 18.60 o -8 11 1 274.95 255.31 33.10 o -7 11 1 1334.25 1369.75 72.64 o -6 11 1 1064.05 1111.97 45.11 o -5 11 1 366.40 393.17 23.04 o -4 11 1 1165.86 1231.05 38.01 o -3 11 1 477.73 460.23 23.23 o -2 11 1 2.28 2.60 6.81 o -1 11 1 1224.21 1302.58 42.86 o 0 11 1 381.76 398.57 19.53 o 1 11 1 1296.98 1296.04 32.34 o 2 11 1 604.58 606.14 24.47 o 3 11 1 793.00 762.15 26.65 o 4 11 1 878.54 848.93 28.40 o 5 11 1 74.82 59.75 10.46 o 6 11 1 3.16 1.31 12.58 o 7 11 1 61.44 100.71 22.25 o 8 11 1 1.50 19.65 15.95 o -8 12 1 67.23 79.81 30.24 o -7 12 1 8.83 7.81 13.69 o -6 12 1 0.89 -0.68 11.33 o -5 12 1 8.87 0.40 8.96 o -4 12 1 191.11 203.27 16.29 o -3 12 1 46.52 49.46 9.85 o -2 12 1 39.50 35.75 10.00 o -1 12 1 40.37 53.08 10.97 o 0 12 1 349.61 366.39 19.97 o 1 12 1 261.79 260.55 15.45 o 2 12 1 260.91 246.91 15.55 o 3 12 1 35.59 43.65 7.85 o 4 12 1 3.20 5.51 8.90 o 5 12 1 15.59 17.65 7.47 o 6 12 1 48.51 35.18 13.59 o 7 12 1 11.83 7.40 13.87 o 8 12 1 32.33 49.51 19.08 o -8 13 1 199.76 225.22 32.92 o -7 13 1 100.10 91.29 17.99 o -6 13 1 466.37 470.11 35.98 o -5 13 1 175.12 204.53 23.75 o -4 13 1 19.06 13.31 6.90 o -3 13 1 109.39 119.57 13.53 o -2 13 1 0.06 5.83 7.24 o -1 13 1 344.58 383.65 21.66 o 0 13 1 1194.07 1186.59 37.44 o 1 13 1 458.95 462.51 21.33 o 2 13 1 250.87 281.78 16.83 o 3 13 1 341.08 338.02 27.14 o 4 13 1 63.11 58.54 13.06 o 5 13 1 3.32 -12.82 12.82 o 6 13 1 31.15 24.93 12.74 o 7 13 1 275.08 288.63 37.55 o -7 14 1 59.75 54.41 18.59 o -6 14 1 8.75 0.77 12.00 o -5 14 1 1.62 -5.78 14.34 o -4 14 1 2.44 -4.75 9.82 o -3 14 1 184.95 202.14 17.78 o -2 14 1 1590.66 1741.65 44.87 o -1 14 1 138.28 151.51 14.70 o 0 14 1 135.65 148.93 14.57 o 1 14 1 0.56 4.96 6.53 o 2 14 1 19.16 17.11 9.01 o 3 14 1 475.16 484.09 28.65 o 4 14 1 124.10 109.13 16.96 o 5 14 1 518.16 514.28 38.82 o 6 14 1 367.38 427.12 36.61 o -6 15 1 45.90 17.04 11.17 o -5 15 1 41.93 34.39 15.71 o -4 15 1 0.13 2.10 9.46 o -3 15 1 0.38 -1.91 9.80 o -2 15 1 412.87 427.19 23.34 o -1 15 1 86.84 91.59 12.72 o 0 15 1 62.07 54.20 10.20 o 1 15 1 3.63 1.22 9.19 o 2 15 1 76.86 89.19 14.04 o 3 15 1 245.21 231.86 21.28 o 4 15 1 380.64 357.56 26.24 o 5 15 1 64.39 42.91 16.49 o 6 15 1 2.05 2.45 14.22 o -5 16 1 50.37 67.46 20.80 o -4 16 1 250.90 274.42 27.69 o -3 16 1 626.18 656.06 35.38 o -2 16 1 2824.94 2894.70 73.64 o -1 16 1 803.53 831.41 42.98 o 0 16 1 789.43 808.47 42.69 o 1 16 1 472.12 486.68 29.97 o 2 16 1 33.47 10.45 9.62 o 3 16 1 749.59 762.90 38.82 o 4 16 1 142.43 135.99 22.29 o 5 16 1 171.95 186.52 25.80 o -4 17 1 423.03 411.59 35.43 o -3 17 1 396.22 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