#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:35:31 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181869 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/99/2019955.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2019955 _cell_angle_alpha 90.502 _cell_angle_beta 103.758 _cell_angle_gamma 101.400 _cell_length_a 7.9867 _cell_length_b 8.3516 _cell_length_c 11.6035 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7599 _cod_data_source_file wq3089Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.85 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 4352.57 4213.14 21.07 o 3 0 0 1542.77 1554.02 8.82 o 4 0 0 2163.43 2126.20 21.92 o 5 0 0 1983.15 1991.41 28.19 o 6 0 0 1270.71 1338.85 21.23 o 7 0 0 281.68 294.42 10.40 o 8 0 0 268.56 265.92 13.97 o 9 0 0 101.65 112.53 5.93 o -10 1 0 41.91 45.55 4.28 o -9 1 0 22.09 23.86 3.69 o -8 1 0 200.28 189.61 8.71 o -7 1 0 1002.69 1047.74 20.35 o -6 1 0 997.85 1005.79 13.31 o -5 1 0 1139.09 1153.54 13.38 o -4 1 0 56.35 49.33 2.80 o -3 1 0 87.42 70.20 1.77 o -2 1 0 115.98 159.29 1.96 o 1 1 0 1861.23 1844.22 11.47 o 2 1 0 5763.86 5896.72 38.00 o 3 1 0 12503.94 12323.33 215.03 o 4 1 0 5138.60 5285.68 53.64 o 5 1 0 1286.68 1371.23 18.69 o 6 1 0 206.55 200.22 8.88 o 7 1 0 1329.60 1299.67 24.92 o 8 1 0 750.90 783.08 19.95 o 9 1 0 433.15 495.64 17.53 o -10 2 0 179.57 152.29 11.04 o -9 2 0 414.48 436.82 15.05 o -8 2 0 835.77 852.47 16.71 o -7 2 0 577.18 553.77 14.40 o -6 2 0 426.11 427.72 12.09 o -5 2 0 298.94 298.10 6.19 o -4 2 0 4747.19 4858.39 35.31 o -3 2 0 2523.83 2464.98 15.11 o -2 2 0 1074.29 935.65 6.22 o -1 2 0 34.37 37.11 1.01 o 0 2 0 252.04 263.80 1.82 o 1 2 0 30.95 57.98 1.09 o 2 2 0 3617.22 3574.50 19.49 o 3 2 0 2006.25 1926.14 23.09 o 4 2 0 216.46 206.82 4.29 o 5 2 0 171.99 161.15 5.56 o 6 2 0 2090.71 2155.47 32.38 o 7 2 0 1719.50 1763.89 46.37 o 8 2 0 384.24 400.16 11.75 o 9 2 0 46.61 49.59 3.99 o -10 3 0 447.89 418.10 16.96 o -9 3 0 381.20 346.09 20.53 o -8 3 0 229.29 220.14 6.05 o -7 3 0 9.02 7.44 2.39 o -6 3 0 349.68 330.85 11.35 o -5 3 0 4712.28 4642.04 74.80 o -4 3 0 4285.97 4247.26 31.23 o -3 3 0 1350.81 1319.57 8.95 o -2 3 0 1114.35 1165.06 6.34 o -1 3 0 7645.23 7715.22 39.60 o 0 3 0 1903.58 1826.28 9.20 o 1 3 0 2938.64 2962.33 27.25 o 2 3 0 1981.04 2010.79 12.02 o 3 3 0 458.01 488.05 7.05 o 4 3 0 350.42 359.62 14.30 o 5 3 0 3385.77 3411.93 37.68 o 6 3 0 1099.71 1108.41 22.38 o 7 3 0 195.57 194.28 7.80 o 8 3 0 1.38 7.19 2.90 o 9 3 0 234.16 228.29 21.41 o -10 4 0 88.79 86.55 16.53 o -9 4 0 4.45 5.29 2.34 o -8 4 0 233.01 207.86 12.41 o -7 4 0 511.76 548.26 36.83 o -6 4 0 1074.52 1048.45 15.46 o -5 4 0 608.14 578.47 11.00 o -4 4 0 39.36 31.84 2.30 o -3 4 0 607.20 647.45 7.09 o -2 4 0 4719.02 4904.63 31.42 o -1 4 0 9540.56 10090.00 90.83 o 0 4 0 3412.76 3397.95 16.85 o 1 4 0 1738.93 1861.95 22.79 o 2 4 0 1407.52 1390.32 12.34 o 3 4 0 1191.78 1143.36 11.55 o 4 4 0 1692.20 1746.38 24.00 o 5 4 0 989.86 966.71 23.85 o 6 4 0 6.39 12.26 2.61 o 7 4 0 33.78 28.59 4.08 o 8 4 0 300.93 296.51 16.21 o -9 5 0 150.38 157.98 10.60 o -8 5 0 620.21 675.59 22.95 o -7 5 0 415.75 405.16 16.01 o -6 5 0 164.71 180.49 6.97 o -5 5 0 71.83 64.80 2.59 o -4 5 0 383.08 388.23 7.31 o -3 5 0 217.68 194.29 3.63 o -2 5 0 981.67 945.60 8.64 o -1 5 0 814.23 770.03 7.93 o 0 5 0 3.88 3.39 2.01 o 1 5 0 1989.55 1983.90 24.96 o 2 5 0 2705.77 2774.86 37.97 o 3 5 0 1686.79 1711.22 24.25 o 4 5 0 294.22 292.14 8.21 o 5 5 0 50.52 48.75 4.64 o 6 5 0 228.12 201.66 9.85 o 7 5 0 283.60 291.36 17.78 o -9 6 0 629.71 641.63 25.26 o -8 6 0 502.23 503.96 21.97 o -7 6 0 88.50 80.06 6.11 o -6 6 0 59.23 52.63 5.66 o -5 6 0 1515.80 1571.42 22.48 o -4 6 0 1050.59 1056.14 11.24 o -3 6 0 400.20 388.36 13.13 o -2 6 0 9.60 12.40 1.60 o -1 6 0 98.20 90.76 2.82 o 0 6 0 1037.25 1048.17 18.02 o 1 6 0 858.70 883.76 16.16 o 2 6 0 374.46 367.91 9.57 o 3 6 0 26.00 34.51 4.88 o 4 6 0 283.81 305.26 12.16 o 5 6 0 557.50 594.85 51.30 o 6 6 0 634.14 657.56 19.32 o 7 6 0 464.42 470.44 15.92 o -9 7 0 51.69 48.71 21.83 o -8 7 0 2.99 11.99 6.52 o -7 7 0 158.33 155.74 15.58 o -6 7 0 587.26 595.90 37.67 o -5 7 0 1609.09 1614.20 35.12 o -4 7 0 325.14 298.34 10.65 o -3 7 0 39.74 44.27 3.43 o -2 7 0 1384.36 1448.50 18.44 o -1 7 0 649.90 637.35 10.76 o 0 7 0 632.05 648.59 14.62 o 1 7 0 23.67 25.83 3.57 o 2 7 0 75.49 76.31 4.87 o 3 7 0 469.05 467.98 14.10 o 4 7 0 546.74 552.55 18.52 o 5 7 0 270.03 271.77 18.32 o 6 7 0 85.28 88.68 17.15 o -8 8 0 80.69 54.83 12.18 o -7 8 0 261.61 276.41 14.13 o -6 8 0 227.29 225.13 13.23 o -5 8 0 139.67 119.65 5.88 o -4 8 0 70.02 66.60 4.88 o -3 8 0 1374.15 1416.70 25.14 o -2 8 0 1641.33 1632.32 38.03 o -1 8 0 749.80 716.24 23.60 o 0 8 0 297.38 260.65 10.12 o 1 8 0 60.46 64.13 5.12 o 2 8 0 367.32 364.01 13.60 o 3 8 0 451.71 439.97 15.76 o 4 8 0 286.00 295.45 10.70 o 5 8 0 9.65 11.23 5.82 o -7 9 0 73.08 71.16 4.96 o -6 9 0 0.15 1.46 4.34 o -5 9 0 49.78 49.96 6.34 o -4 9 0 294.21 325.34 23.70 o -3 9 0 662.86 689.15 30.18 o -2 9 0 28.63 23.31 4.70 o -1 9 0 3.03 3.53 2.62 o 0 9 0 430.04 420.35 16.82 o 1 9 0 743.58 724.92 33.65 o 2 9 0 690.39 662.40 29.07 o 3 9 0 94.79 95.61 15.70 o -6 10 0 103.44 117.17 14.11 o -5 10 0 181.10 178.80 17.83 o -4 10 0 220.93 258.91 13.79 o -3 10 0 37.51 24.56 9.64 o -2 10 0 31.09 34.75 5.41 o -1 10 0 95.97 116.05 11.85 o 0 10 0 272.79 236.23 12.27 o 1 10 0 138.18 133.12 12.75 o 2 10 0 9.07 12.13 2.34 o -2 -10 1 376.22 367.21 13.90 o -1 -10 1 512.52 540.62 39.25 o 0 -10 1 277.49 288.51 13.54 o 1 -10 1 0.96 11.26 4.80 o 2 -10 1 324.52 291.27 15.65 o 3 -10 1 141.03 133.22 9.21 o 4 -10 1 171.71 216.85 12.30 o 5 -10 1 116.02 103.50 7.23 o -4 -9 1 229.06 229.12 11.96 o -3 -9 1 465.68 473.14 32.63 o -2 -9 1 312.18 289.86 12.65 o -1 -9 1 157.76 139.03 15.58 o 0 -9 1 5.77 3.54 2.04 o 1 -9 1 467.73 476.16 37.62 o 2 -9 1 996.10 967.94 44.24 o 3 -9 1 90.75 112.77 8.96 o 4 -9 1 4.29 4.33 5.76 o 5 -9 1 126.84 108.24 8.51 o 6 -9 1 146.93 150.94 7.88 o 7 -9 1 394.14 403.40 29.93 o -5 -8 1 428.80 434.68 18.13 o -4 -8 1 804.25 861.25 87.72 o -3 -8 1 252.07 247.97 14.19 o -2 -8 1 0.70 4.14 4.93 o -1 -8 1 385.97 364.95 12.72 o 0 -8 1 429.50 463.55 18.75 o 1 -8 1 1765.75 1809.75 39.45 o 2 -8 1 1074.30 1105.41 31.04 o 3 -8 1 42.60 45.56 3.41 o 4 -8 1 232.05 221.09 8.84 o 5 -8 1 419.03 422.89 16.37 o 6 -8 1 378.17 402.51 16.59 o 7 -8 1 165.77 162.85 15.01 o 8 -8 1 4.54 8.24 4.66 o -6 -7 1 617.28 660.33 25.20 o -5 -7 1 343.48 339.22 11.84 o -4 -7 1 170.52 169.17 9.94 o -3 -7 1 342.83 297.29 24.72 o -2 -7 1 1243.09 1248.05 30.46 o -1 -7 1 1536.11 1622.59 28.40 o 0 -7 1 212.95 208.34 18.42 o 1 -7 1 252.35 233.13 9.38 o 2 -7 1 248.17 235.04 9.05 o 3 -7 1 1608.56 1704.48 30.38 o 4 -7 1 2100.25 2145.66 50.47 o 5 -7 1 1092.45 1088.88 51.29 o 6 -7 1 212.75 199.71 11.48 o 7 -7 1 0.37 2.41 2.09 o 8 -7 1 117.19 113.68 12.88 o -7 -6 1 517.99 479.06 19.55 o -6 -6 1 167.85 197.81 16.33 o -5 -6 1 1.32 4.98 3.65 o -4 -6 1 257.15 252.31 13.35 o -3 -6 1 1472.28 1533.56 27.70 o -2 -6 1 2669.88 2759.43 41.57 o -1 -6 1 1083.61 1095.57 19.54 o 0 -6 1 46.64 50.77 4.62 o 1 -6 1 498.07 487.59 10.04 o 2 -6 1 1092.49 1108.52 14.73 o 3 -6 1 1289.01 1315.81 15.31 o 4 -6 1 71.40 74.63 4.06 o 5 -6 1 20.05 19.01 3.98 o 6 -6 1 573.24 551.65 20.34 o 7 -6 1 541.31 557.03 19.40 o 8 -6 1 489.45 512.45 15.83 o 9 -6 1 159.53 143.03 11.17 o -8 -5 1 486.85 492.77 17.10 o -7 -5 1 58.43 58.27 7.38 o -6 -5 1 25.93 36.79 5.79 o -5 -5 1 198.06 207.94 12.02 o -4 -5 1 549.09 557.90 16.20 o -3 -5 1 849.01 845.44 10.48 o -2 -5 1 647.82 634.48 13.82 o -1 -5 1 21.69 15.58 3.32 o 0 -5 1 2787.00 2768.83 28.36 o 1 -5 1 6128.82 6248.57 35.95 o 2 -5 1 2315.84 2274.09 26.19 o 3 -5 1 555.12 575.90 7.68 o 4 -5 1 562.02 564.59 10.51 o 5 -5 1 756.63 763.15 12.72 o 6 -5 1 1249.53 1311.55 32.21 o 7 -5 1 528.35 511.73 16.81 o 8 -5 1 47.04 47.14 8.54 o 9 -5 1 75.61 74.07 13.57 o -8 -4 1 22.22 21.25 5.82 o -7 -4 1 392.16 344.96 15.28 o -6 -4 1 666.23 670.31 28.02 o -5 -4 1 882.77 869.51 43.93 o -4 -4 1 443.26 421.07 6.66 o -3 -4 1 13.58 20.21 2.57 o -2 -4 1 168.78 154.39 5.78 o -1 -4 1 1919.72 1805.66 26.19 o 0 -4 1 2087.57 1963.46 10.38 o 1 -4 1 1169.21 1085.18 7.35 o 2 -4 1 30.04 36.73 1.89 o 3 -4 1 1192.43 1213.94 11.59 o 4 -4 1 4022.32 4129.06 37.98 o 5 -4 1 1545.21 1535.42 18.29 o 6 -4 1 701.64 695.47 18.61 o 7 -4 1 2.85 6.32 1.54 o 8 -4 1 560.89 508.65 21.54 o 9 -4 1 528.12 487.86 22.13 o -9 -3 1 170.41 167.91 10.04 o -8 -3 1 296.60 303.60 9.08 o -7 -3 1 772.62 793.70 17.70 o -6 -3 1 510.44 496.26 13.46 o -5 -3 1 175.20 165.74 6.24 o -4 -3 1 743.56 736.00 10.39 o -3 -3 1 3736.32 3879.43 28.50 o -2 -3 1 4859.98 4862.26 32.19 o -1 -3 1 319.02 271.62 5.59 o 0 -3 1 0.54 2.85 0.65 o 1 -3 1 25.41 23.56 1.24 o 2 -3 1 838.05 784.76 7.12 o 3 -3 1 2700.05 2649.92 23.19 o 4 -3 1 3743.20 3746.77 38.02 o 5 -3 1 296.78 278.99 5.95 o 6 -3 1 5.46 9.19 3.57 o 7 -3 1 873.63 835.49 31.32 o 8 -3 1 805.72 768.95 20.11 o 9 -3 1 239.34 246.81 38.34 o -9 -2 1 600.56 605.16 29.12 o -8 -2 1 679.34 659.18 17.36 o -7 -2 1 792.41 787.22 16.74 o -6 -2 1 56.04 54.66 3.86 o -5 -2 1 744.09 710.47 15.05 o -4 -2 1 2463.61 2467.40 20.90 o -3 -2 1 11127.43 11586.45 80.55 o -2 -2 1 331.40 269.62 2.70 o -1 -2 1 67.23 77.68 1.26 o 0 -2 1 1610.97 1531.07 10.15 o 1 -2 1 599.53 500.27 3.44 o 2 -2 1 2823.17 2717.14 13.36 o 3 -2 1 1039.99 976.96 15.79 o 4 -2 1 357.14 357.18 8.94 o 5 -2 1 1041.35 1022.43 13.73 o 6 -2 1 1012.26 1040.53 20.91 o 7 -2 1 1214.10 1293.44 27.05 o 8 -2 1 494.01 491.28 15.85 o 9 -2 1 0.90 3.79 2.71 o 10 -2 1 147.86 142.38 11.71 o -9 -1 1 542.00 533.09 16.85 o -8 -1 1 116.12 109.62 11.61 o -7 -1 1 7.78 12.22 2.51 o -6 -1 1 2131.52 2159.87 25.16 o -5 -1 1 687.85 661.36 11.20 o -4 -1 1 2897.49 2989.24 27.80 o -3 -1 1 127.74 108.54 3.43 o -2 -1 1 1152.01 1197.05 7.79 o -1 -1 1 5323.73 5317.78 61.49 o 0 -1 1 4533.93 4425.42 44.65 o 1 -1 1 4768.39 4764.97 38.94 o 2 -1 1 105.04 121.25 1.98 o 3 -1 1 622.27 636.23 5.35 o 4 -1 1 3244.44 3257.72 25.13 o 5 -1 1 1056.80 1045.59 13.12 o 6 -1 1 362.05 347.97 13.64 o 7 -1 1 20.34 22.83 7.40 o 8 -1 1 0.98 5.17 2.46 o 9 -1 1 534.21 536.30 19.74 o -10 0 1 151.57 117.42 9.90 o -9 0 1 141.64 123.56 14.52 o -8 0 1 278.22 281.66 9.03 o -7 0 1 1511.57 1577.70 23.57 o -6 0 1 1358.65 1363.70 20.23 o -5 0 1 358.38 346.49 6.10 o -4 0 1 4.40 16.35 2.25 o -3 0 1 748.93 687.90 5.84 o -2 0 1 1365.65 1285.06 7.71 o 0 0 1 1875.79 1614.57 18.94 o 1 0 1 855.49 821.55 4.39 o 2 0 1 2772.03 2737.81 13.58 o 3 0 1 7950.05 7978.24 43.23 o 4 0 1 1511.85 1519.51 33.44 o 5 0 1 9.65 12.28 2.72 o 6 0 1 152.09 146.68 5.44 o 7 0 1 353.68 312.64 10.94 o 8 0 1 256.69 265.41 10.19 o 9 0 1 499.73 488.81 17.19 o -10 1 1 54.97 52.69 4.35 o -9 1 1 278.15 300.10 10.56 o -8 1 1 2043.50 2200.40 25.96 o -7 1 1 912.77 957.74 24.00 o -6 1 1 415.99 384.04 9.23 o -5 1 1 108.44 100.98 6.43 o -4 1 1 4622.45 4646.62 26.60 o -3 1 1 3919.37 3788.13 23.63 o -1 1 1 2898.43 2917.78 15.20 o 0 1 1 2072.09 2167.37 13.49 o 1 1 1 2292.84 2174.69 10.70 o 2 1 1 7364.37 7351.66 49.63 o 3 1 1 7771.42 7768.72 68.12 o 4 1 1 287.70 295.25 7.80 o 5 1 1 27.90 33.85 2.89 o 6 1 1 1550.42 1541.74 20.48 o 7 1 1 862.57 896.94 18.00 o 8 1 1 260.94 302.90 22.92 o 9 1 1 34.39 36.87 4.51 o -10 2 1 197.95 206.43 20.78 o -9 2 1 600.26 595.95 29.25 o -8 2 1 241.82 237.59 11.00 o -7 2 1 0.22 4.88 2.03 o -6 2 1 510.64 544.13 12.33 o -5 2 1 2598.66 2677.08 22.67 o -4 2 1 7117.77 7178.06 79.80 o -3 2 1 1556.10 1556.88 11.57 o -2 2 1 6080.34 6424.32 38.11 o 0 2 1 969.48 948.62 5.08 o 1 2 1 2941.37 2902.90 14.16 o 2 2 1 839.42 773.22 5.18 o 3 2 1 421.20 455.01 5.52 o 4 2 1 332.85 333.34 6.31 o 5 2 1 1598.41 1633.31 20.22 o 6 2 1 2473.26 2564.49 47.76 o 7 2 1 103.39 92.40 7.52 o 8 2 1 0.63 8.76 2.16 o 9 2 1 191.50 175.35 17.27 o -10 3 1 248.62 242.12 17.21 o -9 3 1 69.40 71.27 5.59 o -8 3 1 4.84 8.82 3.63 o -7 3 1 419.79 390.64 22.89 o -6 3 1 1145.79 1179.36 16.06 o -5 3 1 1158.88 1092.05 14.49 o -4 3 1 73.98 61.23 3.93 o -3 3 1 0.85 3.80 1.05 o -2 3 1 4470.60 4354.81 19.81 o -1 3 1 7112.29 7145.83 41.14 o 0 3 1 1994.27 2012.08 10.16 o 1 3 1 18.98 18.93 1.22 o 2 3 1 781.10 800.17 9.99 o 3 3 1 957.61 885.74 10.08 o 4 3 1 1028.10 1036.21 15.55 o 5 3 1 1684.66 1785.88 33.88 o 6 3 1 0.53 4.67 2.11 o 7 3 1 58.86 54.63 5.78 o 8 3 1 357.16 356.89 12.94 o -10 4 1 1.02 8.84 4.13 o -9 4 1 271.10 273.18 21.16 o -8 4 1 485.47 526.06 14.67 o -7 4 1 1576.16 1649.66 32.26 o -6 4 1 748.58 722.51 14.04 o -5 4 1 43.03 43.71 5.32 o -4 4 1 310.90 308.67 4.32 o -3 4 1 2226.42 2221.00 21.71 o -2 4 1 2802.98 2785.92 16.94 o -1 4 1 2653.36 2829.53 13.33 o 0 4 1 797.91 865.03 7.47 o 1 4 1 3227.42 3395.95 24.50 o 2 4 1 5106.56 5067.04 33.05 o 3 4 1 1972.44 2016.33 22.42 o 4 4 1 796.80 791.70 19.57 o 5 4 1 235.75 232.45 8.33 o 6 4 1 614.91 632.01 8.66 o 7 4 1 573.94 594.57 23.62 o 8 4 1 443.74 460.62 34.23 o -9 5 1 483.29 480.24 15.68 o -8 5 1 198.23 208.32 12.02 o -7 5 1 82.60 78.90 6.93 o -6 5 1 634.12 617.86 15.57 o -5 5 1 1794.03 1871.20 22.42 o -4 5 1 1871.76 1936.66 21.17 o -3 5 1 1393.82 1475.59 13.40 o -2 5 1 23.93 35.21 2.76 o -1 5 1 69.04 80.94 2.69 o 0 5 1 1363.61 1417.97 10.12 o 1 5 1 6605.16 6774.96 107.95 o 2 5 1 2432.89 2525.83 36.20 o 3 5 1 1157.56 1111.12 14.80 o 4 5 1 254.57 233.52 9.00 o 5 5 1 794.47 834.84 37.94 o 6 5 1 600.40 651.40 21.18 o 7 5 1 401.71 353.75 21.25 o -9 6 1 64.52 64.58 12.45 o -8 6 1 44.04 41.72 5.41 o -7 6 1 398.29 386.96 15.26 o -6 6 1 1249.99 1317.33 26.41 o -5 6 1 999.31 1036.85 15.47 o -4 6 1 408.02 399.29 7.45 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