#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019761.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_2019761 _cell_angle_alpha 90.000 _cell_angle_beta 102.171 _cell_angle_gamma 90.000 _cell_length_a 7.6971 _cell_length_b 12.4656 _cell_length_c 15.9151 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wq3078Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' susi1gam in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.40 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 128.14 159.50 3.98 o 2 0 0 3502.47 3410.84 57.26 o 3 0 0 2020.40 1970.34 32.06 o 4 0 0 5500.92 5672.29 88.57 o 5 0 0 5551.71 5546.39 109.30 o 6 0 0 19.07 31.05 6.20 o 7 0 0 1050.74 1020.59 35.02 o 8 0 0 5097.19 5060.50 112.25 o 1 1 0 14860.78 14507.09 148.62 o 2 1 0 7696.06 7690.63 70.46 o 3 1 0 1652.94 1705.01 18.64 o 4 1 0 6195.84 6257.65 60.15 o 5 1 0 154.36 140.70 6.96 o 6 1 0 579.23 579.76 16.41 o 7 1 0 1715.07 1722.52 34.72 o 8 1 0 45.59 65.82 5.42 o 0 2 0 3019.52 3437.84 202.70 o 1 2 0 3188.28 3431.82 34.64 o 2 2 0 43848.98 41272.30 430.69 o 3 2 0 573.84 584.19 8.37 o 4 2 0 2.85 7.78 1.11 o 5 2 0 5240.39 5198.53 63.16 o 6 2 0 674.96 659.81 17.77 o 7 2 0 42.43 49.18 4.88 o 8 2 0 3977.51 3887.57 97.85 o 1 3 0 2616.92 2778.88 30.30 o 2 3 0 491.26 495.99 10.17 o 3 3 0 126.00 181.52 4.86 o 4 3 0 83.06 133.29 3.83 o 5 3 0 179.27 169.29 5.48 o 6 3 0 770.05 750.30 21.13 o 7 3 0 645.11 624.68 21.23 o 8 3 0 361.18 385.31 22.04 o 0 4 0 31398.21 28107.38 2213.55 o 1 4 0 1480.72 1552.26 17.56 o 2 4 0 309.60 331.39 5.83 o 3 4 0 522.18 563.92 8.57 o 4 4 0 3113.64 3161.79 33.45 o 5 4 0 918.08 898.24 14.98 o 6 4 0 742.82 695.46 17.90 o 7 4 0 17.43 19.80 4.31 o 8 4 0 363.72 370.20 22.36 o 1 5 0 945.68 893.78 11.62 o 2 5 0 1285.79 1427.63 19.25 o 3 5 0 753.44 762.91 12.43 o 4 5 0 60.79 77.45 3.11 o 5 5 0 815.60 758.51 14.91 o 6 5 0 19.38 31.57 6.56 o 7 5 0 2.55 8.66 3.90 o 8 5 0 75.92 73.06 9.23 o 0 6 0 492.92 600.43 12.57 o 1 6 0 159.40 172.69 4.01 o 2 6 0 2704.20 2691.27 30.09 o 3 6 0 745.78 732.13 13.21 o 4 6 0 341.31 316.63 7.58 o 5 6 0 966.43 959.76 17.80 o 6 6 0 163.27 180.70 10.46 o 7 6 0 0.04 4.17 5.18 o 8 6 0 146.47 157.64 10.56 o 1 7 0 4399.69 4274.93 62.51 o 2 7 0 831.38 876.50 14.44 o 3 7 0 3054.64 2949.25 37.88 o 4 7 0 3292.49 3225.85 42.27 o 5 7 0 13.25 19.04 2.69 o 6 7 0 55.90 59.73 6.35 o 7 7 0 13.76 22.31 4.26 o 0 8 0 5782.52 6018.85 87.98 o 1 8 0 528.97 511.01 10.38 o 2 8 0 332.65 323.67 13.72 o 3 8 0 1734.29 1693.14 22.48 o 4 8 0 107.05 129.22 8.83 o 5 8 0 2864.44 2793.18 44.88 o 6 8 0 1041.42 1055.96 29.45 o 7 8 0 145.13 146.66 10.02 o 1 9 0 198.41 182.66 6.04 o 2 9 0 990.94 932.61 28.13 o 3 9 0 75.46 76.13 3.99 o 4 9 0 2365.02 2349.57 40.80 o 5 9 0 3124.49 2942.97 47.59 o 6 9 0 238.89 240.46 12.78 o 7 9 0 1398.04 1361.97 37.14 o 0 10 0 8002.25 7945.97 138.06 o 1 10 0 699.27 670.54 16.90 o 2 10 0 4.93 10.16 2.40 o 3 10 0 614.13 592.83 12.94 o 4 10 0 227.33 222.04 10.21 o 5 10 0 2803.46 2825.55 46.90 o 6 10 0 1087.58 1033.29 24.25 o 1 11 0 5316.29 5442.87 71.00 o 2 11 0 253.86 228.53 8.22 o 3 11 0 1607.02 1552.30 23.20 o 4 11 0 2249.21 2102.04 37.67 o 5 11 0 406.01 346.78 12.62 o 0 12 0 10442.73 10605.26 183.08 o 1 12 0 33.83 49.36 4.91 o 2 12 0 551.16 555.50 14.24 o 3 12 0 3.53 13.90 2.48 o 4 12 0 421.59 430.27 14.24 o 5 12 0 1423.66 1461.23 30.93 o 1 13 0 68.45 77.23 4.97 o 2 13 0 3.32 6.86 2.33 o 3 13 0 1234.24 1229.48 41.02 o 4 13 0 962.19 910.89 30.81 o 0 14 0 1391.63 1462.70 39.78 o 1 14 0 165.77 176.05 7.93 o 2 14 0 1981.71 2058.17 67.13 o -9 1 1 496.82 476.01 26.13 o -8 1 1 33.51 54.03 5.84 o -7 1 1 7.00 18.68 6.15 o -6 1 1 270.38 281.24 10.58 o -5 1 1 53.68 64.63 3.24 o -4 1 1 23.87 35.41 2.53 o -3 1 1 9342.36 9398.89 86.28 o -2 1 1 714.02 731.52 12.81 o -1 1 1 1712.67 1826.78 26.32 o 0 1 1 0.69 41.82 5.86 o 1 1 1 344.24 281.72 5.64 o 2 1 1 3678.65 3743.03 39.38 o 3 1 1 3250.52 3271.10 36.20 o 4 1 1 69.59 80.68 4.29 o 5 1 1 697.56 697.77 17.49 o 6 1 1 4.42 14.30 2.98 o 7 1 1 1006.35 1019.69 25.29 o 8 1 1 3.59 11.62 2.76 o -8 2 1 30.14 39.00 6.40 o -7 2 1 33.74 36.71 4.20 o -6 2 1 859.24 835.28 17.51 o -5 2 1 2109.14 2093.45 27.00 o -4 2 1 4879.30 5048.64 49.59 o -3 2 1 649.30 690.97 12.13 o -2 2 1 25556.29 25079.55 357.78 o -1 2 1 5872.67 6221.68 61.52 o 0 2 1 4505.33 4562.44 45.73 o 1 2 1 1966.84 1965.88 20.60 o 2 2 1 279.40 271.48 4.50 o 3 2 1 10.43 18.80 1.98 o 4 2 1 7.31 13.18 2.12 o 5 2 1 424.50 388.34 12.41 o 6 2 1 2372.51 2404.32 42.41 o 7 2 1 153.24 159.76 8.74 o 8 2 1 20.23 36.85 6.29 o -8 3 1 338.83 312.68 19.35 o -7 3 1 807.33 803.50 20.94 o -6 3 1 770.40 740.40 18.63 o -5 3 1 5013.35 5017.82 55.56 o -4 3 1 7204.40 7104.95 67.85 o -3 3 1 2259.74 2284.41 25.56 o -2 3 1 2268.57 2302.75 25.17 o -1 3 1 723.45 829.64 11.87 o 0 3 1 746.02 787.43 9.44 o 1 3 1 4918.89 4902.96 53.08 o 2 3 1 6504.97 6731.03 62.31 o 3 3 1 2.84 7.40 1.79 o 4 3 1 3181.23 3235.26 33.93 o 5 3 1 7494.13 7719.82 104.14 o 6 3 1 1776.35 1745.76 38.39 o 7 3 1 1779.27 1755.26 41.25 o 8 3 1 167.13 190.90 30.75 o -8 4 1 213.51 205.89 15.49 o -7 4 1 190.91 194.39 10.94 o -6 4 1 9722.95 9846.17 150.18 o -5 4 1 5161.95 5156.87 63.38 o -4 4 1 20.41 43.80 2.75 o -3 4 1 2726.95 2875.45 29.75 o -2 4 1 1620.33 1802.29 20.76 o -1 4 1 11977.48 12328.90 120.91 o 0 4 1 1819.13 1701.32 22.86 o 1 4 1 6827.95 7146.66 76.40 o 2 4 1 3940.58 4060.35 39.30 o 3 4 1 3726.32 3875.78 38.87 o 4 4 1 139.21 140.61 4.67 o 5 4 1 7895.46 8179.76 86.71 o 6 4 1 3424.85 3338.37 52.52 o 7 4 1 13.57 16.82 5.61 o 8 4 1 14.99 26.21 5.71 o -8 5 1 285.56 285.76 14.53 o -7 5 1 124.02 132.42 9.01 o -6 5 1 24.77 39.20 5.46 o -5 5 1 902.05 890.43 16.39 o -4 5 1 4002.08 4113.14 42.16 o -3 5 1 16831.24 16703.42 173.00 o -2 5 1 834.47 909.92 11.29 o -1 5 1 744.22 734.01 10.95 o 0 5 1 625.58 653.48 9.77 o 1 5 1 25706.20 25211.63 350.11 o 2 5 1 4209.60 3914.78 45.16 o 3 5 1 5275.34 5208.87 50.98 o 4 5 1 1143.72 1056.20 17.74 o 5 5 1 2075.46 1992.35 29.32 o 6 5 1 558.41 555.14 16.06 o 7 5 1 333.72 319.24 14.96 o 8 5 1 71.83 71.96 8.40 o -8 6 1 1037.59 966.68 29.82 o -7 6 1 475.27 441.91 17.85 o -6 6 1 3009.76 2955.48 56.88 o -5 6 1 4521.99 4438.64 55.18 o -4 6 1 5083.41 4921.78 66.64 o -3 6 1 236.38 258.32 7.32 o -2 6 1 4525.95 4588.82 48.15 o -1 6 1 2013.16 1892.71 22.02 o 0 6 1 4099.08 4027.67 48.28 o 1 6 1 11959.62 12122.08 128.30 o 2 6 1 10699.92 10967.06 117.65 o 3 6 1 246.99 229.94 5.73 o 4 6 1 400.39 387.42 9.71 o 5 6 1 1128.43 1091.16 19.54 o 6 6 1 1976.23 1944.93 36.00 o 7 6 1 326.89 296.91 14.55 o 8 6 1 106.84 138.55 12.67 o -7 7 1 1258.21 1103.54 31.21 o -6 7 1 362.54 359.40 11.96 o -5 7 1 4552.89 4400.75 63.19 o -4 7 1 3521.96 3411.03 39.70 o -3 7 1 6817.52 6869.08 87.59 o -2 7 1 35.21 47.49 3.78 o -1 7 1 1854.43 1846.06 24.32 o 0 7 1 19.18 21.91 5.14 o 1 7 1 1276.11 1215.53 16.96 o 2 7 1 4959.47 5022.53 58.04 o 3 7 1 127.34 104.06 3.94 o 4 7 1 638.73 614.76 17.29 o 5 7 1 5587.42 5531.13 67.81 o 6 7 1 742.71 715.41 23.05 o 7 7 1 8.71 22.78 6.99 o -7 8 1 8.29 30.34 5.33 o -6 8 1 5492.12 5410.39 77.62 o -5 8 1 1848.22 1790.72 32.31 o -4 8 1 1016.03 958.21 15.95 o -3 8 1 82.48 89.72 5.28 o -2 8 1 18.02 20.32 2.09 o -1 8 1 4395.74 4518.42 52.77 o 0 8 1 341.92 328.49 6.61 o 1 8 1 992.91 929.41 15.43 o 2 8 1 217.59 190.71 6.09 o 3 8 1 73.45 63.15 3.48 o 4 8 1 1526.89 1476.58 24.02 o 5 8 1 2232.40 2115.69 36.71 o 6 8 1 1707.25 1649.35 39.63 o 7 8 1 90.11 100.88 13.45 o -7 9 1 93.70 95.94 7.93 o -6 9 1 0.15 7.25 2.52 o -5 9 1 607.36 619.76 16.75 o -4 9 1 541.29 468.36 13.61 o -3 9 1 3209.75 3076.11 57.69 o -2 9 1 52.02 57.31 3.91 o -1 9 1 1206.86 1156.90 25.99 o 0 9 1 826.14 832.13 16.65 o 1 9 1 1725.69 1691.51 34.74 o 2 9 1 255.03 261.86 7.59 o 3 9 1 1001.64 956.59 18.08 o 4 9 1 7.69 24.06 2.85 o 5 9 1 1134.00 1057.98 23.22 o 6 9 1 0.32 7.17 5.28 o -6 10 1 464.50 447.43 14.68 o -5 10 1 37.63 52.23 7.19 o -4 10 1 936.85 905.60 24.49 o -3 10 1 1834.51 1759.08 35.29 o -2 10 1 335.09 325.30 8.87 o -1 10 1 555.80 563.19 19.03 o 0 10 1 175.07 172.55 6.74 o 1 10 1 1.63 13.86 4.33 o 2 10 1 2705.61 2661.01 41.44 o 3 10 1 165.23 155.27 6.08 o 4 10 1 17.61 30.45 3.14 o 5 10 1 192.61 178.69 10.20 o 6 10 1 19.04 47.73 8.99 o -6 11 1 78.81 98.71 6.24 o -5 11 1 280.20 270.21 11.04 o -4 11 1 506.18 488.13 17.46 o -3 11 1 826.16 800.01 19.66 o -2 11 1 987.94 987.70 24.65 o -1 11 1 1661.81 1668.49 27.98 o 0 11 1 503.85 511.28 12.99 o 1 11 1 183.99 180.65 7.31 o 2 11 1 142.32 141.05 6.40 o 3 11 1 478.52 440.57 11.30 o 4 11 1 164.99 178.12 8.48 o 5 11 1 452.57 491.10 15.40 o -5 12 1 2.80 12.56 2.59 o -4 12 1 23.95 42.15 6.03 o -3 12 1 650.69 682.82 20.51 o -2 12 1 964.49 969.89 23.26 o -1 12 1 152.19 162.70 7.17 o 0 12 1 5909.10 6169.42 80.34 o 1 12 1 3.53 13.62 4.87 o 2 12 1 1.78 6.99 1.91 o 3 12 1 17.42 29.47 2.94 o 4 12 1 1015.83 1063.77 29.05 o 5 12 1 457.50 463.13 27.30 o -4 13 1 123.01 115.13 15.52 o -3 13 1 134.71 149.81 9.10 o -2 13 1 858.98 854.76 22.24 o -1 13 1 2897.75 2990.94 45.50 o 0 13 1 124.27 156.02 7.23 o 1 13 1 1036.26 1025.86 21.64 o 2 13 1 1416.58 1411.51 26.80 o 3 13 1 174.36 159.93 8.41 o 4 13 1 638.10 624.10 24.59 o -3 14 1 229.54 268.79 12.78 o -2 14 1 173.97 180.67 9.42 o -1 14 1 789.45 841.18 22.58 o 0 14 1 1286.82 1337.96 26.51 o 1 14 1 1618.16 1675.60 30.96 o 2 14 1 531.90 590.22 18.43 o -9 0 2 157.80 159.58 19.96 o -8 0 2 507.46 515.86 36.80 o -7 0 2 220.50 221.55 13.88 o -6 0 2 1281.08 1232.09 54.08 o -5 0 2 784.81 766.46 17.67 o -4 0 2 465.43 488.22 10.69 o -3 0 2 5427.38 5660.90 70.63 o -2 0 2 872.83 889.19 13.39 o -1 0 2 2602.75 2671.23 91.19 o 0 0 2 5183.59 5448.61 182.45 o 1 0 2 3826.98 3875.84 56.22 o 2 0 2 220.66 295.68 12.57 o 3 0 2 1412.94 1398.87 37.19 o 4 0 2 11131.19 11009.70 199.29 o 5 0 2 9975.72 10028.92 186.84 o 6 0 2 5003.49 4970.05 105.44 o 7 0 2 1339.05 1328.32 43.07 o 8 0 2 13.58 23.19 5.23 o -9 1 2 4470.59 4515.04 113.46 o -8 1 2 1855.10 1791.23 67.47 o -7 1 2 33.02 46.00 4.47 o -6 1 2 1228.76 1201.82 21.78 o -5 1 2 586.24 571.72 9.60 o -4 1 2 16801.14 16705.50 151.23 o -3 1 2 915.97 918.46 11.47 o -2 1 2 73.36 99.77 2.40 o -1 1 2 9832.82 9910.42 190.97 o 0 1 2 1159.54 1154.66 15.60 o 1 1 2 12286.13 11750.13 130.17 o 2 1 2 403.19 377.28 7.07 o 3 1 2 46.77 63.74 3.37 o 4 1 2 9221.99 9362.43 106.05 o 5 1 2 733.49 766.88 19.30 o 6 1 2 870.91 855.81 21.83 o 7 1 2 5045.87 5210.15 80.25 o 8 1 2 610.35 609.29 19.95 o -9 2 2 534.80 534.13 41.36 o -8 2 2 3401.28 3432.98 69.09 o -7 2 2 570.17 597.13 20.73 o -6 2 2 11.55 26.38 4.55 o -5 2 2 8193.29 8378.55 80.02 o -4 2 2 2401.22 2300.35 25.19 o -3 2 2 3809.28 3716.02 36.58 o -2 2 2 25102.08 24586.26 409.58 o -1 2 2 875.17 904.56 10.52 o 0 2 2 16655.59 16072.35 268.67 o 1 2 2 2236.99 2240.86 25.76 o 2 2 2 11782.97 11802.95 107.17 o 3 2 2 2377.67 2454.34 28.83 o 4 2 2 2801.85 2877.32 37.75 o 5 2 2 4337.44 4187.21 62.85 o 6 2 2 10240.75 10470.92 140.31 o 7 2 2 146.82 152.27 8.65 o 8 2 2 500.08 517.59 20.76 o -8 3 2 942.40 960.12 36.54 o -7 3 2 202.45 195.45 9.31 o -6 3 2 9.37 22.76 2.76 o -5 3 2 1282.03 1224.83 16.36 o -4 3 2 19354.54 19372.23 174.80 o -3 3 2 119.31 124.64 3.66 o -2 3 2 177.72 183.07 3.90 o -1 3 2 11387.27 11336.60 109.98 o 0 3 2 161.14 146.39 3.03 o 1 3 2 471.05 491.21 7.14 o 2 3 2 332.58 285.54 4.80 o 3 3 2 2879.04 3167.11 32.57 o 4 3 2 2925.46 2957.99 35.26 o 5 3 2 74.75 79.70 5.68 o 6 3 2 12.51 35.12 10.33 o 7 3 2 5766.25 5881.83 111.10 o 8 3 2 13.07 28.98 4.76 o -8 4 2 284.51 264.73 13.57 o -7 4 2 525.82 509.70 26.83 o -6 4 2 279.71 297.00 8.94 o -5 4 2 6.61 11.64 1.85 o -4 4 2 4257.50 4465.01 44.85 o -3 4 2 68.06 108.31 3.44 o -2 4 2 2195.39 2147.39 24.06 o -1 4 2 2213.45 2319.19 23.18 o 0 4 2 9520.35 9390.45 91.69 o 1 4 2 286.96 286.99 5.89 o 2 4 2 88.95 91.64 2.88 o 3 4 2 4.35 16.98 1.72 o 4 4 2 7227.92 7323.25 77.49 o 5 4 2 461.50 427.44 13.07 o 6 4 2 939.28 894.12 26.29 o 7 4 2 762.46 722.63 24.35 o 8 4 2 0.85 15.79 8.29 o -8 5 2 2.07 19.81 9.55 o -7 5 2 495.38 508.65 18.77 o -6 5 2 4405.12 4314.01 62.03 o -5 5 2 281.06 283.95 7.33 o -4 5 2 214.01 230.67 5.56 o -3 5 2 7.56 18.84 3.05 o -2 5 2 563.87 566.39 8.87 o -1 5 2 2044.97 2168.46 24.10 o 0 5 2 99.12 84.80 2.87 o 1 5 2 696.36 803.37 12.45 o 2 5 2 3828.12 4054.00 42.83 o 3 5 2 527.48 504.10 8.04 o 4 5 2 270.79 257.31 7.51 o 5 5 2 1895.94 1848.63 31.23 o 6 5 2 0.27 6.15 2.11 o 7 5 2 3.89 9.50 5.40 o 8 5 2 165.98 162.04 14.13 o -8 6 2 100.97 103.52 9.98 o -7 6 2 28.04 36.14 5.73 o -6 6 2 1537.80 1447.38 27.72 o -5 6 2 268.05 232.16 8.70 o -4 6 2 459.05 409.28 8.70 o -3 6 2 119.78 142.24 4.27 o -2 6 2 891.62 904.48 12.85 o -1 6 2 53.10 52.68 2.80 o 0 6 2 4767.45 4691.70 48.57 o 1 6 2 1228.31 1249.15 17.88 o 2 6 2 3739.41 3729.57 44.44 o 3 6 2 1152.26 1115.83 15.85 o 4 6 2 40.66 54.44 3.56 o 5 6 2 3.09 7.85 1.80 o 6 6 2 159.08 155.83 8.18 o 7 6 2 98.53 93.46 10.51 o -8 7 2 497.43 460.58 19.48 o -7 7 2 324.22 344.64 15.56 o -6 7 2 118.24 111.25 6.38 o -5 7 2 84.85 99.60 5.85 o -4 7 2 276.70 271.75 7.74 o -3 7 2 3308.11 3301.94 46.08 o -2 7 2 5.79 9.02 1.53 o -1 7 2 3699.52 3754.50 40.48 o 0 7 2 626.88 674.57 10.29 o 1 7 2 9977.32 10108.45 108.88 o 2 7 2 910.70 786.25 13.73 o 3 7 2 37.14 37.49 2.45 o 4 7 2 353.39 326.28 9.18 o 5 7 2 56.67 51.35 3.80 o 6 7 2 108.05 119.72 7.12 o 7 7 2 7.43 13.97 3.67 o -7 8 2 452.71 421.39 17.86 o -6 8 2 413.58 440.77 13.90 o -5 8 2 2919.07 2821.17 45.11 o -4 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