#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020057.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_2020057 _cell_angle_alpha 67.635 _cell_angle_beta 81.106 _cell_angle_gamma 75.524 _cell_length_a 11.2499 _cell_length_b 11.5798 _cell_length_c 13.6976 _exptl_crystal_F_000 790.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file wq3091IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_560 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.45 _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, -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 0 427.93 627.70 58.83 o 3 0 0 660.79 825.86 42.19 o 4 0 0 319.76 421.43 34.29 o 5 0 0 30.66 75.78 14.77 o 6 0 0 414.74 316.82 30.58 o 7 0 0 881.68 831.25 63.16 o 8 0 0 1901.73 1636.49 102.76 o 9 0 0 1220.01 1381.46 108.07 o 10 0 0 13.52 6.31 22.00 o 11 0 0 129.92 153.47 39.87 o 12 0 0 8.53 -30.56 30.56 o 13 0 0 16.36 -12.13 103.44 o -12 1 0 8.72 -4.67 35.69 o -11 1 0 89.51 31.76 48.41 o -10 1 0 303.19 236.27 59.30 o -9 1 0 19.53 10.73 69.87 o -8 1 0 5.41 -2.45 37.37 o -7 1 0 130.14 175.74 62.45 o -6 1 0 529.65 608.41 163.68 o -5 1 0 493.89 551.67 62.55 o -4 1 0 1587.64 2004.97 110.77 o -3 1 0 2967.50 3669.67 98.69 o -2 1 0 77.86 100.27 14.78 o -1 1 0 4318.01 5017.52 128.97 o 2 1 0 3016.20 2292.37 116.95 o 3 1 0 116.99 164.70 19.80 o 4 1 0 168.04 327.71 33.41 o 5 1 0 78.18 46.07 15.61 o 6 1 0 96.18 77.27 14.80 o 7 1 0 309.78 234.36 70.64 o 8 1 0 219.97 197.38 31.15 o 9 1 0 169.99 143.32 38.11 o 10 1 0 547.29 540.40 70.38 o 11 1 0 55.82 44.66 39.03 o 12 1 0 190.51 267.38 55.36 o 13 1 0 218.18 170.00 58.95 o -12 2 0 37.06 -50.35 55.47 o -11 2 0 459.79 659.67 161.12 o -10 2 0 274.78 88.16 64.48 o -9 2 0 815.63 833.16 167.30 o -8 2 0 617.86 645.01 136.03 o -7 2 0 23.00 17.34 26.01 o -6 2 0 2230.22 2359.23 142.66 o -5 2 0 2996.87 3516.11 161.10 o -4 2 0 721.75 811.37 55.81 o -3 2 0 3870.42 4637.54 195.95 o -2 2 0 3680.29 3589.36 94.88 o -1 2 0 20354.76 25002.44 286.41 o 0 2 0 1496.87 1107.65 42.66 o 1 2 0 200.06 268.71 43.28 o 2 2 0 6581.73 6828.71 235.67 o 3 2 0 27.45 20.42 10.83 o 4 2 0 2811.44 2763.78 82.30 o 5 2 0 1338.04 1296.98 146.93 o 6 2 0 1832.02 1763.72 74.83 o 7 2 0 34.28 33.02 15.95 o 8 2 0 1621.69 1640.10 96.87 o 9 2 0 259.29 199.26 45.05 o 10 2 0 348.35 188.72 116.42 o 11 2 0 112.46 207.98 45.30 o 12 2 0 58.67 1.23 27.65 o 13 2 0 121.15 87.85 36.43 o -12 3 0 119.46 51.76 54.41 o -11 3 0 21.77 -65.01 65.01 o -10 3 0 271.61 384.25 119.96 o -9 3 0 183.58 191.51 77.73 o -8 3 0 12.98 -21.02 46.11 o -7 3 0 774.76 812.49 153.70 o -6 3 0 140.88 226.66 76.85 o -5 3 0 228.59 195.21 44.61 o -4 3 0 1003.66 1016.33 43.92 o -3 3 0 2092.74 2477.50 73.58 o -2 3 0 97.95 112.03 20.46 o -1 3 0 20.55 36.32 7.99 o 0 3 0 2985.31 3254.62 77.86 o 1 3 0 6447.77 6254.21 104.10 o 2 3 0 24.93 28.09 23.50 o 3 3 0 55.73 175.61 51.06 o 4 3 0 4793.20 4528.52 113.86 o 5 3 0 3467.55 4066.15 135.89 o 6 3 0 3582.30 3713.07 151.94 o 7 3 0 2.75 -14.63 14.63 o 8 3 0 1451.55 1342.22 111.45 o 9 3 0 194.03 207.88 47.19 o 10 3 0 292.57 294.08 59.54 o 11 3 0 0.49 20.80 25.72 o 12 3 0 0.30 79.11 39.52 o 13 3 0 144.83 116.34 50.47 o -11 4 0 48.76 47.17 32.15 o -10 4 0 169.89 227.37 103.17 o -9 4 0 954.63 1074.31 202.46 o -8 4 0 118.01 125.96 71.73 o -7 4 0 71.19 74.55 46.99 o -6 4 0 1348.04 1273.59 189.92 o -5 4 0 2241.22 1965.09 79.82 o -4 4 0 339.56 325.59 37.46 o -3 4 0 1522.01 1834.76 73.85 o -2 4 0 56.67 43.51 16.94 o -1 4 0 170.62 157.29 19.73 o 0 4 0 1911.34 1853.71 61.28 o 1 4 0 0.52 -6.35 6.70 o 2 4 0 40.82 62.05 11.01 o 3 4 0 10307.52 10214.00 393.44 o 4 4 0 508.25 350.33 78.44 o 5 4 0 1374.53 1160.02 212.53 o 6 4 0 648.35 700.86 57.26 o 7 4 0 111.17 80.62 34.19 o 8 4 0 47.35 1.25 24.82 o 9 4 0 66.60 39.45 37.90 o 10 4 0 64.06 31.97 24.60 o 11 4 0 60.57 25.79 26.85 o 12 4 0 465.39 850.47 178.96 o 13 4 0 0.05 0.88 54.06 o -11 5 0 57.61 81.44 40.10 o -10 5 0 13.46 34.63 41.69 o -9 5 0 36.96 25.97 44.34 o -8 5 0 1546.31 1569.51 248.57 o -7 5 0 395.74 425.59 125.43 o -6 5 0 140.88 102.85 16.78 o -5 5 0 6.68 9.66 14.81 o -4 5 0 412.98 304.02 37.53 o -3 5 0 43.16 31.93 12.85 o -2 5 0 276.47 267.81 35.65 o -1 5 0 8496.51 8714.64 197.92 o 0 5 0 12.22 7.59 9.69 o 1 5 0 192.06 211.23 24.86 o 2 5 0 2066.70 2207.94 73.35 o 3 5 0 547.34 773.62 119.60 o 4 5 0 12.62 21.02 27.74 o 5 5 0 3266.99 3040.97 260.05 o 6 5 0 64.85 56.36 49.29 o 7 5 0 347.65 291.55 39.84 o 8 5 0 588.58 519.42 128.70 o 9 5 0 0.27 6.07 22.79 o 10 5 0 1022.05 1231.19 206.88 o 11 5 0 60.33 -49.82 49.82 o 12 5 0 6.17 35.16 35.69 o 13 5 0 6.98 57.59 64.31 o -10 6 0 0.11 -17.67 55.12 o -9 6 0 13.55 9.89 38.34 o -8 6 0 220.07 241.15 106.35 o -7 6 0 85.29 52.82 58.30 o -6 6 0 234.41 325.42 109.18 o -5 6 0 590.46 602.18 58.15 o -4 6 0 468.94 511.70 44.65 o -3 6 0 38.06 196.08 35.93 o -2 6 0 1096.02 1256.84 83.30 o -1 6 0 1094.28 1213.91 81.17 o 0 6 0 78.82 74.58 25.34 o 1 6 0 1339.74 1212.91 72.07 o 2 6 0 2636.36 2573.23 92.54 o 3 6 0 67.65 175.78 60.07 o 4 6 0 20.43 109.00 43.64 o 5 6 0 1488.42 1474.82 192.74 o 6 6 0 251.17 288.24 38.14 o 7 6 0 5.24 1.41 30.21 o 8 6 0 67.19 20.85 30.74 o 9 6 0 324.52 377.36 119.07 o 10 6 0 21.29 -17.31 33.57 o 11 6 0 166.74 119.96 74.38 o 12 6 0 26.19 14.84 37.81 o 13 6 0 1.39 -72.61 72.61 o -9 7 0 0.59 -83.39 83.39 o -8 7 0 19.11 58.48 80.91 o -7 7 0 78.09 35.16 53.53 o -6 7 0 290.33 344.15 120.49 o -5 7 0 504.91 438.38 62.86 o -4 7 0 583.55 544.22 60.47 o -3 7 0 711.19 765.34 70.62 o -2 7 0 1904.07 1911.67 112.73 o -1 7 0 372.59 434.56 53.11 o 0 7 0 6.50 31.88 19.52 o 1 7 0 287.19 254.19 36.49 o 2 7 0 200.56 181.92 28.59 o 3 7 0 1870.97 2076.01 223.31 o 4 7 0 1759.91 1574.46 203.34 o 5 7 0 1136.24 1111.06 181.08 o 6 7 0 322.50 194.33 77.20 o 7 7 0 326.82 258.46 128.00 o 8 7 0 223.51 360.93 117.31 o 9 7 0 20.02 25.26 47.17 o 10 7 0 15.65 118.19 78.09 o 11 7 0 63.43 170.48 104.06 o 12 7 0 7.99 -37.45 57.42 o -8 8 0 239.25 275.95 112.36 o -7 8 0 1.66 -56.00 67.84 o -6 8 0 156.22 111.51 42.45 o -5 8 0 4.69 24.62 26.70 o -4 8 0 1509.63 1495.45 107.06 o -3 8 0 164.59 217.06 42.63 o -2 8 0 915.14 966.56 85.38 o -1 8 0 14.38 7.43 14.61 o 0 8 0 1576.02 1935.38 147.50 o 1 8 0 26.22 11.96 32.77 o 2 8 0 11.46 31.48 23.56 o 3 8 0 868.07 873.26 156.88 o 4 8 0 16.82 -18.02 25.62 o 5 8 0 5.94 -25.26 47.35 o 6 8 0 135.99 172.96 78.62 o 7 8 0 309.60 414.28 132.32 o 8 8 0 12.70 88.51 65.90 o 9 8 0 29.68 37.98 71.55 o 10 8 0 43.05 20.67 45.40 o 11 8 0 56.56 133.74 102.29 o 12 8 0 17.80 19.61 41.52 o -7 9 0 138.06 82.50 78.79 o -6 9 0 7.37 47.17 43.46 o -5 9 0 417.93 464.23 89.90 o -4 9 0 777.25 1021.82 129.99 o -3 9 0 150.95 92.92 38.93 o -2 9 0 41.59 -7.84 45.05 o -1 9 0 473.11 408.41 77.47 o 0 9 0 50.62 66.06 33.27 o 1 9 0 0.77 12.63 23.67 o 2 9 0 1689.29 1815.83 135.99 o 3 9 0 45.30 148.22 64.48 o 4 9 0 613.50 779.10 161.30 o 5 9 0 394.19 363.76 115.72 o 6 9 0 207.99 138.15 71.73 o 7 9 0 4.46 33.21 29.86 o 8 9 0 53.88 63.42 56.89 o 9 9 0 34.13 33.92 48.94 o 10 9 0 11.12 75.44 72.96 o 11 9 0 254.78 508.62 158.65 o -6 10 0 74.12 25.44 57.42 o -5 10 0 0.86 -37.28 37.28 o -4 10 0 2.63 28.76 33.16 o -3 10 0 232.55 264.92 69.27 o -2 10 0 29.07 26.64 21.22 o -1 10 0 8.61 16.34 42.31 o 0 10 0 23.36 86.32 46.29 o 1 10 0 194.00 219.79 56.03 o 2 10 0 612.07 523.35 68.13 o 3 10 0 76.97 33.21 46.99 o 4 10 0 373.53 504.21 138.33 o 5 10 0 11.88 -10.60 50.17 o 6 10 0 32.79 25.44 49.47 o 7 10 0 18.79 -52.29 52.29 o 8 10 0 112.80 132.50 90.28 o 9 10 0 87.87 143.28 81.97 o 10 10 0 7.53 0.53 33.04 o -4 11 0 12.45 19.46 33.36 o -3 11 0 73.06 65.17 35.16 o -2 11 0 10.31 27.26 38.96 o -1 11 0 33.96 27.92 26.50 o 0 11 0 166.25 277.45 69.02 o 1 11 0 306.53 436.19 130.20 o 2 11 0 1.71 61.30 67.31 o 3 11 0 28.72 3.00 39.75 o 4 11 0 152.92 256.87 103.53 o 5 11 0 16.48 36.57 55.83 o 6 11 0 95.43 199.10 98.76 o 7 11 0 21.20 -22.08 55.47 o 8 11 0 130.81 290.26 135.86 o 9 11 0 0.02 -34.45 51.23 o -2 12 0 0.92 51.99 37.17 o -1 12 0 3.79 3.53 32.51 o 0 12 0 182.37 177.37 87.98 o 1 12 0 3.48 25.44 48.76 o 2 12 0 8.96 -26.68 44.70 o 3 12 0 254.42 389.01 95.21 o 4 12 0 0.95 -23.85 56.36 o 5 12 0 185.69 200.34 108.47 o 6 12 0 6.57 115.01 89.39 o 7 12 0 43.19 29.68 50.17 o 2 13 0 5.85 -9.89 35.16 o 3 13 0 0.20 -93.99 93.99 o 4 13 0 11.32 19.51 61.66 o -6 -12 1 41.22 -64.84 65.37 o -5 -12 1 73.65 107.41 79.85 o -4 -12 1 6.72 126.49 86.57 o -3 -12 1 0.12 -23.33 38.12 o -2 -12 1 27.15 125.26 83.56 o -1 -12 1 137.32 169.25 73.67 o 0 -12 1 1.63 103.35 70.49 o 1 -12 1 120.74 107.59 77.91 o -8 -11 1 76.54 134.62 83.56 o -7 -11 1 37.43 -10.25 38.34 o -6 -11 1 22.00 -13.25 58.83 o -5 -11 1 26.09 98.76 64.66 o -4 -11 1 19.09 10.25 37.81 o -3 -11 1 160.63 41.87 50.88 o -2 -11 1 250.02 338.23 87.21 o -1 -11 1 4.48 -36.04 62.54 o 0 -11 1 232.19 314.47 106.71 o 1 -11 1 36.40 45.46 32.58 o 2 -11 1 1.10 20.04 22.69 o 3 -11 1 290.39 293.01 76.41 o 4 -11 1 8.79 -34.45 43.46 o -10 -10 1 62.55 100.17 89.22 o -9 -10 1 0.38 5.48 37.63 o -8 -10 1 74.26 75.61 60.77 o -7 -10 1 121.03 112.18 73.32 o -6 -10 1 18.86 114.48 86.57 o -5 -10 1 45.61 -26.32 66.78 o -4 -10 1 220.57 269.95 108.30 o -3 -10 1 72.17 25.44 37.45 o -2 -10 1 21.06 17.67 46.82 o -1 -10 1 1.58 6.67 14.50 o 0 -10 1 647.05 667.85 98.20 o 1 -10 1 99.47 156.43 52.43 o 2 -10 1 45.37 -5.66 21.69 o 3 -10 1 97.26 126.42 49.44 o 4 -10 1 39.41 -30.08 30.08 o 5 -10 1 218.72 319.41 134.09 o -11 -9 1 1.48 -22.08 44.52 o -10 -9 1 29.69 113.77 71.73 o -9 -9 1 9.19 87.27 68.90 o -8 -9 1 526.99 731.58 180.55 o -7 -9 1 9.64 -24.91 62.89 o -6 -9 1 447.64 527.00 147.69 o -5 -9 1 244.14 228.43 99.29 o -4 -9 1 94.74 99.11 69.78 o -3 -9 1 119.84 76.32 65.90 o -2 -9 1 151.91 99.99 62.19 o -1 -9 1 3.20 1.53 12.23 o 0 -9 1 91.03 96.70 26.23 o 1 -9 1 604.01 594.03 73.31 o 2 -9 1 554.85 576.09 71.42 o 3 -9 1 93.85 37.37 20.30 o 4 -9 1 680.84 613.88 99.67 o 5 -9 1 222.53 195.52 61.14 o 6 -9 1 20.00 8.83 66.43 o 7 -9 1 3.75 19.43 42.75 o -11 -8 1 111.79 71.90 64.13 o -10 -8 1 0.43 47.70 70.84 o -9 -8 1 8.03 22.61 32.33 o -8 -8 1 252.14 301.75 120.49 o -7 -8 1 7.20 -14.66 47.70 o -6 -8 1 230.98 315.17 117.48 o -5 -8 1 41.25 34.80 29.86 o -4 -8 1 456.50 400.15 123.14 o -3 -8 1 51.21 21.78 28.71 o -2 -8 1 25.90 15.62 8.91 o -1 -8 1 9.97 -5.11 13.55 o 0 -8 1 134.36 142.40 28.71 o 1 -8 1 61.92 52.70 31.24 o 2 -8 1 193.06 170.10 35.31 o 3 -8 1 28.92 29.24 18.07 o 4 -8 1 2.17 -12.99 18.33 o 5 -8 1 300.58 217.23 40.47 o 6 -8 1 46.63 -58.12 58.12 o 7 -8 1 266.84 370.12 133.38 o 8 -8 1 0.97 -109.36 109.36 o -12 -7 1 57.09 -81.44 81.44 o -11 -7 1 3.10 14.31 37.63 o -10 -7 1 185.60 196.98 89.04 o -9 -7 1 532.69 603.14 166.07 o -8 -7 1 218.42 158.29 77.20 o -7 -7 1 166.83 112.71 66.60 o -6 -7 1 389.00 348.39 99.82 o -5 -7 1 199.77 148.22 77.03 o -4 -7 1 40.43 -36.39 37.81 o -3 -7 1 118.45 71.16 34.80 o -2 -7 1 88.24 66.35 19.27 o -1 -7 1 385.31 351.04 34.02 o 0 -7 1 685.83 676.60 71.09 o 1 -7 1 183.49 135.31 38.29 o 2 -7 1 77.01 26.98 37.49 o 3 -7 1 1144.22 1068.56 87.26 o 4 -7 1 116.55 112.71 39.06 o 5 -7 1 130.41 93.75 26.20 o 6 -7 1 303.16 399.84 75.09 o 7 -7 1 2.15 -35.86 50.00 o 8 -7 1 50.41 26.32 61.13 o 9 -7 1 317.20 367.11 148.40 o -12 -6 1 126.65 222.60 113.42 o -11 -6 1 39.27 131.97 77.56 o -10 -6 1 245.25 321.00 101.94 o -9 -6 1 0.72 93.46 72.08 o -8 -6 1 269.34 298.74 95.22 o -7 -6 1 119.78 104.06 52.65 o -6 -6 1 275.46 248.22 78.09 o -5 -6 1 2212.61 2047.75 236.56 o -4 -6 1 926.25 987.74 157.23 o -3 -6 1 155.30 130.89 46.73 o -2 -6 1 598.08 609.66 61.49 o -1 -6 1 20.52 35.22 10.47 o 0 -6 1 40.54 65.16 21.66 o 1 -6 1 201.49 239.70 40.23 o 2 -6 1 1502.90 1368.27 90.95 o 3 -6 1 203.73 127.25 26.74 o 4 -6 1 697.77 736.74 88.33 o 5 -6 1 1939.55 2179.92 159.30 o 6 -6 1 307.54 315.70 98.58 o 7 -6 1 4.11 -13.96 50.00 o 8 -6 1 711.83 718.50 181.79 o 9 -6 1 14.38 -67.66 90.81 o 10 -6 1 128.48 232.67 120.13 o -13 -5 1 1.64 -77.38 77.38 o -12 -5 1 14.78 -41.69 50.70 o -11 -5 1 1235.47 1561.56 250.69 o -10 -5 1 47.01 82.15 55.83 o -9 -5 1 17.77 5.35 11.31 o -8 -5 1 4.86 4.70 10.10 o -7 -5 1 9.69 34.65 39.93 o -6 -5 1 2.03 -38.16 38.16 o -5 -5 1 1473.10 1690.00 205.11 o -4 -5 1 131.11 83.39 41.52 o -3 -5 1 2046.75 1811.12 238.41 o -2 -5 1 754.48 624.42 56.93 o -1 -5 1 37.36 29.73 8.02 o 0 -5 1 236.97 236.33 28.93 o 1 -5 1 3.96 12.91 18.50 o 2 -5 1 737.12 673.09 50.32 o 3 -5 1 671.65 723.22 60.80 o 4 -5 1 3430.72 3957.74 184.81 o 5 -5 1 506.14 521.55 48.32 o 6 -5 1 100.55 188.50 81.09 o 7 -5 1 290.46 394.67 119.07 o 8 -5 1 359.56 363.58 116.25 o 9 -5 1 2.59 75.44 61.83 o 10 -5 1 154.01 180.02 107.06 o 11 -5 1 223.90 163.42 95.75 o -13 -4 1 7.67 -28.27 45.40 o -12 -4 1 8.30 -16.08 46.11 o -11 -4 1 25.52 125.96 57.24 o -10 -4 1 24.27 6.47 24.46 o -9 -4 1 1173.55 1120.91 108.74 o -8 -4 1 171.58 127.31 34.62 o -7 -4 1 392.19 319.28 129.32 o -6 -4 1 6.15 -6.60 9.37 o -5 -4 1 217.85 153.81 62.72 o -4 -4 1 782.17 871.32 127.91 o -3 -4 1 1.61 10.85 7.24 o -2 -4 1 465.99 434.50 40.98 o -1 -4 1 65.65 57.29 8.57 o 0 -4 1 307.63 367.10 26.96 o 1 -4 1 594.60 708.68 34.82 o 2 -4 1 347.81 406.57 35.46 o 3 -4 1 0.80 7.70 8.44 o 4 -4 1 5595.07 6235.43 134.96 o 5 -4 1 126.54 189.64 24.94 o 6 -4 1 166.62 149.80 36.95 o 7 -4 1 875.83 1135.79 195.04 o 8 -4 1 214.88 226.49 92.57 o 9 -4 1 446.96 471.17 135.15 o 10 -4 1 67.21 66.25 37.28 o 11 -4 1 7.17 -66.78 66.78 o -13 -3 1 93.12 186.91 92.04 o -12 -3 1 477.13 507.74 144.34 o -11 -3 1 3.91 -4.41 42.14 o -10 -3 1 727.19 685.94 99.02 o -9 -3 1 596.01 549.80 79.84 o -8 -3 1 178.56 247.72 121.37 o -7 -3 1 1092.92 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