#------------------------------------------------------------------------------ #$Date: 2019-01-30 06:00:24 +0200 (Wed, 30 Jan 2019) $ #$Revision: 213389 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242834.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_2242834 _cell_angle_alpha 90.000 _cell_angle_beta 98.527 _cell_angle_gamma 90.000 _cell_length_a 7.7627 _cell_length_b 11.7335 _cell_length_c 12.7969 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file wm5476Isup2.hkl _cod_data_source_block I _shelx_title ' CB-030a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.06 _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 12708.07 12747.20 84.20 o 4 0 0 11844.75 12007.30 64.65 o 6 0 0 1748.50 1817.38 36.84 o 8 0 0 22.29 9.32 7.57 o 1 1 0 3983.40 4107.32 35.63 o 2 1 0 174.58 200.27 3.77 o 3 1 0 2325.94 2504.90 16.87 o 4 1 0 6061.29 6308.60 33.81 o 5 1 0 21.65 27.86 2.53 o 6 1 0 835.33 817.21 14.85 o 7 1 0 48.51 42.51 6.54 o 8 1 0 1169.41 1164.03 39.65 o 9 1 0 112.70 120.45 20.71 o 0 2 0 10065.41 10259.79 58.93 o 1 2 0 411.64 409.80 12.77 o 2 2 0 480.10 496.12 10.86 o 3 2 0 86.52 66.68 3.80 o 4 2 0 1556.85 1643.39 20.91 o 5 2 0 1504.70 1446.15 29.72 o 6 2 0 59.09 71.18 8.96 o 7 2 0 1127.87 1063.01 61.41 o 8 2 0 20.36 18.88 9.15 o 9 2 0 448.63 429.34 38.37 o 1 3 0 787.77 781.05 20.28 o 2 3 0 2891.95 3176.05 41.94 o 3 3 0 3979.12 4075.78 31.96 o 4 3 0 167.06 197.71 7.67 o 5 3 0 529.40 488.42 15.54 o 6 3 0 94.15 104.50 10.75 o 7 3 0 156.26 155.24 14.57 o 8 3 0 0.27 1.91 6.51 o 9 3 0 14.23 32.48 10.48 o 0 4 0 1297.84 1303.19 29.54 o 1 4 0 452.00 489.99 12.87 o 2 4 0 231.49 230.14 9.74 o 3 4 0 760.41 657.41 14.48 o 4 4 0 13.79 32.44 3.92 o 5 4 0 2351.03 2241.24 45.24 o 6 4 0 612.88 560.69 24.92 o 7 4 0 1158.94 1134.03 40.96 o 8 4 0 19.40 12.54 5.80 o 9 4 0 638.58 645.34 48.41 o 1 5 0 6467.84 6626.56 54.39 o 2 5 0 1050.45 1083.69 22.46 o 3 5 0 4816.72 5002.94 75.15 o 4 5 0 509.45 510.24 11.56 o 5 5 0 1704.90 1729.04 40.94 o 6 5 0 1197.53 1139.66 36.12 o 7 5 0 355.01 348.28 24.81 o 8 5 0 983.42 983.17 39.59 o 0 6 0 2285.66 2242.26 47.87 o 1 6 0 471.24 486.92 15.62 o 2 6 0 5939.79 5839.18 79.98 o 3 6 0 12.83 16.30 5.36 o 4 6 0 816.36 842.50 35.69 o 5 6 0 1182.02 1131.93 45.45 o 6 6 0 466.49 436.30 23.26 o 7 6 0 150.25 161.71 15.07 o 8 6 0 19.24 25.83 7.71 o 9 6 0 20.08 28.38 12.36 o 1 7 0 575.33 578.01 22.47 o 2 7 0 2443.17 2451.56 54.99 o 3 7 0 301.84 350.07 22.39 o 4 7 0 1946.36 1934.47 56.15 o 5 7 0 126.60 112.26 15.07 o 6 7 0 2065.58 2005.90 91.74 o 7 7 0 104.15 95.59 24.56 o 8 7 0 1207.04 1210.33 45.60 o 9 7 0 4.59 9.28 8.37 o 0 8 0 1331.95 1244.69 41.79 o 1 8 0 10.50 10.14 4.85 o 2 8 0 534.12 530.46 27.42 o 3 8 0 1213.15 1199.44 43.02 o 4 8 0 270.61 275.36 22.57 o 5 8 0 809.16 862.47 41.88 o 6 8 0 222.57 183.29 15.87 o 7 8 0 427.52 441.99 44.02 o 8 8 0 25.26 58.81 14.54 o 1 9 0 1659.15 1550.26 35.56 o 2 9 0 25.19 15.61 4.27 o 3 9 0 1480.87 1465.71 50.20 o 4 9 0 91.30 83.30 12.81 o 5 9 0 24.46 33.50 9.09 o 6 9 0 74.63 82.63 11.32 o 7 9 0 77.97 71.54 11.42 o 0 10 0 4.73 -1.86 5.64 o 1 10 0 107.50 99.63 9.80 o 2 10 0 56.69 63.05 8.54 o 3 10 0 327.86 339.44 25.47 o 4 10 0 21.80 23.68 6.70 o 5 10 0 1232.09 1360.87 56.29 o 6 10 0 2.35 7.23 6.42 o 1 11 0 1566.45 1532.74 39.61 o 2 11 0 30.03 43.96 7.59 o 3 11 0 1539.42 1609.68 43.22 o 4 11 0 269.21 307.61 26.65 o 5 11 0 7.43 12.47 6.32 o 6 11 0 1.80 7.10 7.01 o 0 12 0 2198.10 2303.04 71.97 o 1 12 0 43.66 52.08 8.43 o 2 12 0 1433.52 1425.57 41.08 o 3 12 0 233.24 227.46 17.05 o 4 12 0 719.72 741.83 31.98 o 1 13 0 133.17 117.28 12.60 o 2 13 0 280.78 249.02 18.18 o 3 13 0 46.79 58.42 14.35 o 4 13 0 212.93 177.58 25.67 o 0 14 0 910.38 913.95 49.57 o 1 14 0 0.95 0.78 6.23 o 2 14 0 839.24 865.16 51.76 o 3 14 0 0.37 -8.35 8.35 o 4 14 0 189.71 181.75 26.16 o 2 15 0 3.32 15.78 10.09 o -9 0 1 1066.13 1124.75 58.30 o -7 0 1 852.81 808.75 40.89 o -5 0 1 4106.02 4274.64 51.14 o -3 0 1 933.07 879.89 15.20 o 1 0 1 840.16 934.08 19.31 o 3 0 1 6786.97 7001.99 54.63 o 5 0 1 3644.11 3756.07 39.34 o 7 0 1 853.57 869.77 29.47 o 9 0 1 1743.42 1758.37 76.09 o -10 1 1 19.72 20.65 9.43 o -9 1 1 361.83 386.50 31.49 o -8 1 1 1.71 6.41 4.45 o -7 1 1 64.91 60.25 6.30 o -6 1 1 29.56 28.26 2.95 o -5 1 1 596.66 600.27 11.76 o -4 1 1 651.08 658.80 12.51 o -3 1 1 2057.78 2029.54 29.14 o -2 1 1 48.35 56.62 2.54 o -1 1 1 23733.90 22230.32 92.97 o 1 1 1 11552.37 10999.79 42.80 o 2 1 1 233.54 254.16 4.72 o 3 1 1 1807.84 1777.95 14.30 o 4 1 1 2336.65 2337.30 22.04 o 5 1 1 331.65 310.24 8.82 o 6 1 1 1570.80 1554.50 21.48 o 7 1 1 2.75 5.36 2.68 o 8 1 1 342.37 346.65 20.40 o 9 1 1 98.22 105.44 19.44 o -9 2 1 256.81 251.65 29.17 o -8 2 1 211.83 209.63 24.66 o -7 2 1 536.77 552.14 16.49 o -6 2 1 232.33 228.13 12.05 o -5 2 1 73.19 76.27 4.40 o -4 2 1 2650.35 2665.93 28.06 o -3 2 1 5.39 11.01 1.67 o -2 2 1 2866.31 2886.77 30.66 o -1 2 1 120.82 115.35 7.78 o 0 2 1 11356.77 11539.42 179.77 o 1 2 1 18933.26 18153.08 74.09 o 2 2 1 1860.99 1838.70 17.26 o 3 2 1 1049.39 1045.03 13.92 o 4 2 1 1158.07 1178.53 21.87 o 5 2 1 2755.64 2772.92 48.47 o 6 2 1 61.93 60.44 7.64 o 7 2 1 98.87 94.17 15.13 o 8 2 1 17.43 11.42 4.88 o 9 2 1 411.68 365.90 36.30 o -9 3 1 27.50 45.75 13.62 o -8 3 1 189.12 180.61 16.98 o -7 3 1 13.02 9.63 4.99 o -6 3 1 1116.65 1105.95 34.15 o -5 3 1 10.01 12.18 2.70 o -4 3 1 1228.14 1091.36 18.77 o -3 3 1 1688.39 1760.10 28.38 o -2 3 1 606.89 717.34 13.68 o -1 3 1 551.60 540.84 18.61 o 0 3 1 2.44 13.57 2.32 o 1 3 1 1928.04 1885.44 23.72 o 2 3 1 925.07 911.72 18.97 o 3 3 1 800.60 894.58 11.06 o 4 3 1 1775.24 1762.31 35.03 o 5 3 1 31.89 39.79 6.06 o 6 3 1 2551.18 2523.54 51.76 o 7 3 1 390.15 383.86 20.80 o 8 3 1 1477.82 1464.23 43.10 o 9 3 1 5.23 27.84 11.11 o -9 4 1 351.29 381.46 26.19 o -8 4 1 43.77 52.29 10.00 o -7 4 1 334.49 360.11 21.82 o -6 4 1 51.73 48.53 8.89 o -5 4 1 56.78 63.07 13.88 o -4 4 1 152.41 138.97 7.07 o -3 4 1 877.34 945.75 32.85 o -2 4 1 2939.15 2976.09 36.92 o -1 4 1 215.69 222.06 13.35 o 0 4 1 121.85 112.78 6.19 o 1 4 1 6022.48 6516.85 42.09 o 2 4 1 471.96 396.13 11.93 o 3 4 1 449.44 463.04 14.93 o 4 4 1 3328.51 3363.67 45.59 o 5 4 1 116.86 123.62 10.86 o 6 4 1 249.78 207.97 15.26 o 7 4 1 328.33 282.15 19.60 o 8 4 1 9.86 3.05 5.51 o -9 5 1 132.37 150.30 23.76 o -8 5 1 107.63 124.73 14.35 o -7 5 1 26.73 30.62 7.23 o -6 5 1 2024.38 1951.57 71.02 o -5 5 1 757.15 651.54 34.45 o -4 5 1 396.82 317.80 13.50 o -3 5 1 2314.73 2242.14 40.68 o -2 5 1 312.25 335.75 13.40 o -1 5 1 1846.24 1766.56 36.16 o 0 5 1 547.03 562.18 15.25 o 1 5 1 4492.92 4600.05 52.37 o 2 5 1 1288.14 1236.33 22.50 o 3 5 1 470.20 433.53 14.99 o 4 5 1 375.24 373.38 10.90 o 5 5 1 498.85 478.98 21.28 o 6 5 1 661.38 663.47 27.66 o 7 5 1 7.36 -2.71 5.10 o 8 5 1 414.87 411.65 32.28 o -9 6 1 385.10 380.59 37.40 o -8 6 1 57.23 43.11 9.56 o -7 6 1 1694.67 1783.94 50.95 o -6 6 1 30.13 39.66 7.70 o -5 6 1 98.48 96.21 13.46 o -4 6 1 8.89 13.22 3.52 o -3 6 1 3042.72 3115.63 65.40 o -2 6 1 28.38 21.60 5.29 o -1 6 1 18.58 20.73 5.08 o 0 6 1 129.90 145.11 8.71 o 1 6 1 827.13 875.55 16.94 o 2 6 1 341.97 312.54 25.40 o 3 6 1 2416.39 2365.86 52.10 o 4 6 1 335.59 340.06 22.07 o 5 6 1 2336.30 2487.46 73.05 o 6 6 1 50.16 50.94 8.35 o 7 6 1 1824.94 1937.52 51.86 o 8 6 1 14.72 23.98 6.86 o -9 7 1 1.95 -10.00 10.00 o -8 7 1 45.85 62.51 11.32 o -7 7 1 99.70 96.11 12.79 o -6 7 1 66.40 106.64 16.26 o -5 7 1 921.57 932.51 43.65 o -4 7 1 830.52 818.40 44.03 o -3 7 1 1401.29 1357.01 45.39 o -2 7 1 0.10 0.92 3.81 o -1 7 1 2550.18 2532.04 82.36 o 0 7 1 466.12 449.20 16.37 o 1 7 1 8688.84 8630.65 72.31 o 2 7 1 239.79 243.23 16.53 o 3 7 1 1771.66 1907.35 49.31 o 4 7 1 6.79 8.93 4.90 o 5 7 1 661.44 640.48 66.33 o 6 7 1 2.85 0.29 4.66 o 7 7 1 175.93 144.26 14.67 o 8 7 1 56.26 41.72 11.95 o -8 8 1 241.26 253.54 28.79 o -7 8 1 363.88 414.55 25.54 o -6 8 1 64.68 55.21 13.09 o -5 8 1 611.42 576.89 35.68 o -4 8 1 1.81 -6.55 6.55 o -3 8 1 874.29 897.05 38.83 o -2 8 1 921.13 973.20 38.76 o -1 8 1 49.22 58.74 12.87 o 0 8 1 353.75 315.70 14.82 o 1 8 1 46.79 48.40 6.02 o 2 8 1 713.56 742.58 30.82 o 3 8 1 679.13 641.05 30.48 o 4 8 1 424.36 455.59 27.33 o 5 8 1 1000.74 1015.56 33.78 o 6 8 1 3.72 2.56 4.01 o 7 8 1 775.38 751.72 33.76 o -8 9 1 462.33 443.09 39.13 o -7 9 1 19.82 25.49 7.69 o -6 9 1 1413.49 1402.07 60.74 o -5 9 1 172.30 184.65 21.32 o -4 9 1 1531.72 1584.83 56.86 o -3 9 1 0.58 -5.17 6.17 o -2 9 1 158.10 144.93 11.54 o -1 9 1 65.31 60.04 9.91 o 0 9 1 12.23 13.31 4.46 o 1 9 1 19.37 8.85 3.15 o 2 9 1 392.02 401.35 18.68 o 3 9 1 127.75 97.12 13.04 o 4 9 1 869.10 934.13 40.60 o 5 9 1 51.79 53.65 9.53 o 6 9 1 625.04 648.38 29.73 o 7 9 1 76.22 66.07 17.28 o -7 10 1 2.29 14.86 7.85 o -6 10 1 7.81 14.64 8.14 o -5 10 1 120.34 103.79 15.84 o -4 10 1 598.27 659.16 38.20 o -3 10 1 6.74 4.99 4.37 o -2 10 1 1881.69 1948.29 43.79 o -1 10 1 19.90 16.92 6.41 o 0 10 1 752.66 724.76 25.68 o 1 10 1 225.27 219.88 18.34 o 2 10 1 1291.94 1287.92 34.84 o 3 10 1 157.34 160.30 16.96 o 4 10 1 172.26 200.10 19.76 o 5 10 1 113.65 99.20 11.70 o 6 10 1 101.33 93.26 18.53 o -6 11 1 238.37 245.92 26.66 o -5 11 1 58.73 87.80 15.57 o -4 11 1 166.22 169.56 20.69 o -3 11 1 93.25 97.39 11.98 o -2 11 1 7.55 11.25 4.58 o -1 11 1 495.94 505.10 32.10 o 0 11 1 47.03 47.81 7.62 o 1 11 1 810.80 792.43 28.48 o 2 11 1 730.36 681.58 26.69 o 3 11 1 427.69 448.23 39.93 o 4 11 1 570.60 601.44 35.35 o 5 11 1 100.75 110.56 19.50 o -5 12 1 308.75 364.11 31.75 o -4 12 1 219.23 215.21 23.82 o -3 12 1 203.99 185.25 15.72 o -2 12 1 1438.23 1458.41 46.12 o -1 12 1 58.83 62.65 8.85 o 0 12 1 588.98 615.10 26.28 o 1 12 1 164.83 164.25 13.86 o 2 12 1 569.73 569.09 25.73 o 3 12 1 181.39 194.71 15.73 o 4 12 1 252.14 244.68 28.24 o 5 12 1 344.10 296.78 32.70 o -4 13 1 78.45 76.98 11.66 o -3 13 1 654.72 649.24 30.27 o -2 13 1 45.99 30.34 14.56 o -1 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1 2 3704.12 3810.10 36.25 o -1 1 2 8697.40 8629.42 46.98 o 0 1 2 1155.23 1140.55 15.11 o 1 1 2 1642.11 1703.41 13.66 o 2 1 2 2645.55 2769.62 21.42 o 3 1 2 111.97 91.05 4.20 o 4 1 2 3160.23 3299.14 30.60 o 5 1 2 1951.43 2004.33 35.58 o 6 1 2 1447.03 1483.17 34.58 o 7 1 2 7.74 6.87 2.91 o 8 1 2 1691.23 1762.41 47.62 o 9 1 2 6.28 -5.56 7.71 o -9 2 2 388.43 382.46 35.25 o -8 2 2 136.90 121.62 17.89 o -7 2 2 293.51 291.02 11.66 o -6 2 2 95.69 97.01 7.83 o -5 2 2 5489.11 5482.64 60.97 o -4 2 2 260.93 287.74 12.23 o -3 2 2 6536.85 6625.42 34.21 o -2 2 2 61.37 81.73 3.52 o -1 2 2 614.93 680.43 9.77 o 0 2 2 884.88 930.67 13.57 o 1 2 2 16876.49 16511.97 202.93 o 2 2 2 333.06 408.46 8.25 o 3 2 2 453.45 437.55 8.21 o 4 2 2 33.22 30.96 4.89 o 5 2 2 863.93 801.76 39.19 o 6 2 2 74.70 91.66 9.90 o 7 2 2 231.90 235.45 16.91 o 8 2 2 10.33 -4.12 4.68 o 9 2 2 339.15 357.58 36.40 o -9 3 2 276.59 288.18 22.72 o -8 3 2 671.47 643.31 30.90 o -7 3 2 309.61 314.01 20.32 o -6 3 2 582.92 527.74 23.73 o -5 3 2 15.64 13.99 8.10 o -4 3 2 284.43 261.43 10.71 o -3 3 2 42.34 20.27 5.66 o -2 3 2 216.78 205.31 6.13 o -1 3 2 3881.91 3983.32 54.99 o 0 3 2 1240.82 1321.28 16.20 o 1 3 2 1072.37 1201.15 12.10 o 2 3 2 288.11 327.80 7.63 o 3 3 2 1001.62 971.98 13.27 o 4 3 2 188.65 185.47 18.07 o 5 3 2 377.49 386.24 18.46 o 6 3 2 536.91 481.13 34.11 o 7 3 2 141.41 123.55 12.92 o 8 3 2 3.83 8.90 5.08 o -9 4 2 156.02 170.60 18.20 o -8 4 2 12.53 3.98 4.86 o -7 4 2 1011.07 969.86 35.81 o -6 4 2 303.57 287.20 25.06 o -5 4 2 1236.40 1142.27 26.08 o -4 4 2 189.87 145.26 17.75 o -3 4 2 451.17 400.86 11.67 o -2 4 2 1149.72 1164.03 34.65 o -1 4 2 428.04 421.90 19.82 o 0 4 2 7.74 10.52 4.20 o 1 4 2 935.16 927.84 13.99 o 2 4 2 1155.23 1128.87 16.70 o 3 4 2 386.51 361.72 11.03 o 4 4 2 0.93 4.83 2.40 o 5 4 2 859.87 824.64 27.36 o 6 4 2 57.32 54.35 8.11 o 7 4 2 1262.26 1236.83 60.16 o 8 4 2 16.91 14.28 5.91 o -9 5 2 9.27 -3.09 7.49 o -8 5 2 733.68 687.89 33.55 o -7 5 2 299.30 322.17 21.17 o -6 5 2 300.25 342.33 27.78 o 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