#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:51:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181892 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/92/2239296.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_2239296 _cell_angle_alpha 90.000 _cell_angle_beta 95.025 _cell_angle_gamma 90.000 _cell_length_a 9.2760 _cell_length_b 4.7640 _cell_length_c 50.1540 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file zs2284Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I2a in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 0 760.01 620.08 10.74 o 4 0 0 13903.45 14716.99 103.31 o 6 0 0 2794.62 2300.21 31.70 o 8 0 0 239.38 333.71 28.06 o 10 0 0 3391.13 3824.75 158.60 o 12 0 0 455.29 486.72 69.34 o 1 1 0 4300.78 4693.54 29.00 o 3 1 0 619.15 601.10 10.06 o 5 1 0 17.49 89.79 8.06 o 7 1 0 2108.39 2134.47 27.28 o 9 1 0 564.26 617.73 27.75 o 11 1 0 160.32 135.09 36.76 o 0 2 0 46292.39 49147.77 957.64 o 2 2 0 12932.43 12769.35 81.45 o 4 2 0 10232.01 10101.63 98.76 o 6 2 0 4057.94 4121.40 40.88 o 8 2 0 715.51 1046.67 40.04 o 10 2 0 516.10 664.87 45.04 o 1 3 0 126.27 69.82 74.95 o 3 3 0 993.12 987.86 39.84 o 5 3 0 441.81 561.25 27.69 o 7 3 0 3805.33 4006.48 47.32 o 9 3 0 766.51 696.44 42.18 o 0 4 0 150.18 111.91 42.37 o 2 4 0 2073.97 1952.22 44.05 o 4 4 0 727.48 745.41 26.11 o 6 4 0 1928.46 1895.37 38.12 o 8 4 0 3.39 56.02 37.99 o 1 5 0 80.61 540.79 92.42 o 3 5 0 514.37 712.36 39.06 o 5 5 0 1183.80 1234.21 54.94 o 7 5 0 623.86 640.41 32.49 o 0 6 0 217.24 292.67 140.85 o 2 6 0 13.15 139.02 135.36 o -10 1 1 426.75 602.84 38.97 o -8 1 1 58.69 295.42 21.87 o -6 1 1 1108.46 1090.62 21.01 o -4 1 1 7.04 8.52 10.45 o -2 1 1 5008.13 4592.22 27.22 o 0 1 1 57.28 44.89 10.18 o 2 1 1 17002.43 16906.85 74.48 o 4 1 1 18376.82 18215.53 84.67 o 6 1 1 4561.80 4312.67 30.17 o 8 1 1 4516.45 4044.26 45.28 o 10 1 1 1947.20 1844.67 50.60 o -11 2 1 167.25 171.15 34.57 o -9 2 1 412.67 420.22 23.63 o -7 2 1 4065.50 3714.39 35.63 o -5 2 1 3293.59 3155.55 25.34 o -3 2 1 922.96 733.69 12.93 o -1 2 1 1360.96 1628.21 38.58 o 1 2 1 1217.49 1169.52 34.34 o 3 2 1 3053.99 2943.77 22.46 o 5 2 1 179.99 185.21 13.94 o 7 2 1 79.86 275.95 28.98 o 9 2 1 322.52 357.25 23.37 o 11 2 1 204.53 213.96 35.73 o -10 3 1 238.51 376.59 34.03 o -8 3 1 420.92 529.49 27.60 o -6 3 1 1021.04 1356.25 36.41 o -4 3 1 1427.68 1185.75 29.40 o -2 3 1 2481.12 2432.37 32.70 o 0 3 1 2486.91 2121.05 53.85 o 2 3 1 110.71 124.41 50.30 o 4 3 1 5271.68 4933.81 49.65 o 6 3 1 6442.09 6229.95 61.73 o 8 3 1 1189.67 1213.74 35.02 o 10 3 1 1074.83 996.05 51.83 o -9 4 1 818.36 782.25 37.69 o -7 4 1 290.14 297.32 37.19 o -5 4 1 4644.96 4512.94 53.27 o -3 4 1 1701.36 1569.07 29.26 o -1 4 1 2983.84 3085.20 95.63 o 1 4 1 1792.95 1932.50 78.51 o 3 4 1 86.62 124.86 87.80 o 5 4 1 29.94 65.84 25.49 o 7 4 1 35.29 68.89 21.19 o 9 4 1 18.44 158.45 35.06 o -6 5 1 2.68 87.74 28.98 o -4 5 1 11.11 71.54 23.29 o -2 5 1 140.69 99.92 42.84 o 0 5 1 1785.69 2157.48 135.16 o 2 5 1 174.92 159.08 45.26 o 4 5 1 429.22 391.70 29.53 o 6 5 1 216.25 207.37 23.25 o -1 6 1 952.60 1180.62 134.50 o 1 6 1 318.27 690.12 117.51 o -12 0 2 1430.10 1119.37 127.69 o -10 0 2 6564.73 6226.99 197.51 o -8 0 2 558.66 760.16 39.94 o -6 0 2 5234.50 4533.33 44.39 o -4 0 2 43815.56 47323.05 373.56 o -2 0 2 3.50 -11.59 5.80 o 0 0 2 189.01 -0.49 0.54 o 2 0 2 66596.98 70829.16 469.22 o 4 0 2 35203.21 37268.47 240.69 o 6 0 2 2092.48 2237.99 30.84 o 8 0 2 2091.60 2073.40 53.17 o 10 0 2 3382.82 3718.86 104.00 o -11 1 2 9.48 76.01 34.85 o -9 1 2 79.43 78.33 20.91 o -7 1 2 247.95 286.27 13.00 o -5 1 2 4894.64 4937.85 33.73 o -3 1 2 1117.20 997.57 10.97 o -1 1 2 112.97 107.27 6.57 o 1 1 2 244.12 183.62 5.24 o 3 1 2 1615.12 1534.41 14.26 o 5 1 2 9775.94 9917.79 53.50 o 7 1 2 626.67 589.14 15.61 o 9 1 2 424.73 505.67 26.35 o 11 1 2 7.91 -11.33 33.90 o -10 2 2 2124.12 1826.96 45.93 o -8 2 2 2603.18 2755.24 38.16 o -6 2 2 2188.97 2123.60 30.47 o -4 2 2 5130.88 5034.06 41.53 o -2 2 2 893.24 675.21 16.47 o 0 2 2 125.03 94.43 48.58 o 2 2 2 1249.18 1031.52 37.95 o 4 2 2 6665.71 6802.62 54.67 o 6 2 2 3049.73 3302.74 29.48 o 8 2 2 2736.96 2827.29 38.66 o 10 2 2 2096.36 1892.80 47.06 o -9 3 2 8.75 34.86 24.99 o -7 3 2 4.31 4381.39 4554.69 o -5 3 2 4245.07 3817.14 48.94 o -3 3 2 8051.42 7763.39 49.08 o -1 3 2 7183.10 7086.01 148.48 o 1 3 2 4736.80 4537.42 117.94 o 3 3 2 6917.99 6734.22 45.09 o 5 3 2 6193.16 6208.54 49.11 o 7 3 2 1369.96 1539.34 33.90 o 9 3 2 129.43 311.62 60.74 o -8 4 2 518.79 449.75 32.48 o -6 4 2 291.06 402.23 23.29 o -4 4 2 594.61 580.65 18.36 o -2 4 2 153.18 125.77 30.50 o 0 4 2 85.62 86.14 29.59 o 2 4 2 175.16 177.01 18.29 o 4 4 2 903.90 891.52 29.27 o 6 4 2 17.50 116.63 22.40 o 8 4 2 1078.13 1005.41 46.77 o -7 5 2 174.93 344.21 29.55 o -5 5 2 1338.17 1362.68 51.43 o -3 5 2 2333.23 2309.88 44.14 o -1 5 2 3678.59 3389.35 159.08 o 1 5 2 3617.94 3150.85 153.27 o 3 5 2 2003.54 1901.88 54.87 o 5 5 2 1521.43 1702.20 60.50 o 7 5 2 178.46 252.82 28.84 o -2 6 2 59.25 25.61 129.87 o 0 6 2 93.57 195.08 98.89 o 2 6 2 8.21 -67.68 126.21 o -10 1 3 3111.40 2700.35 67.91 o -8 1 3 5134.67 4600.52 63.55 o -6 1 3 4630.98 4493.70 32.52 o -4 1 3 14170.78 13497.25 63.71 o -2 1 3 12416.43 12052.47 53.37 o 0 1 3 50792.49 54986.33 438.85 o 2 1 3 9994.63 9662.85 47.41 o 4 1 3 31.25 86.85 16.31 o 6 1 3 36.00 165.49 10.36 o 8 1 3 1.66 137.80 16.76 o 10 1 3 951.96 1150.41 43.62 o -11 2 3 71.75 104.22 33.10 o -9 2 3 89.18 107.59 20.13 o -7 2 3 214.57 248.55 14.88 o -5 2 3 490.29 506.88 13.58 o -3 2 3 1974.40 1864.12 18.72 o -1 2 3 1377.79 1145.85 29.67 o 1 2 3 907.43 1126.42 22.55 o 3 2 3 1406.09 1329.72 15.23 o 5 2 3 37.94 16.97 22.45 o 7 2 3 4876.96 4542.47 61.86 o 9 2 3 349.35 352.46 23.45 o 11 2 3 233.71 278.25 36.35 o -10 3 3 1159.27 1088.55 46.52 o -8 3 3 1582.19 1508.98 37.47 o -6 3 3 3999.29 4005.80 56.55 o -4 3 3 3701.34 3424.45 38.14 o -2 3 3 55.59 15.16 12.28 o 0 3 3 2032.14 2254.61 56.31 o 2 3 3 4728.93 4784.75 43.21 o 4 3 3 505.18 467.78 43.92 o 6 3 3 1257.48 1551.10 33.17 o 8 3 3 1594.22 1749.74 50.00 o 10 3 3 56.03 133.71 43.38 o -9 4 3 200.46 195.18 29.94 o -7 4 3 692.63 550.99 26.21 o -5 4 3 738.10 985.38 48.22 o -3 4 3 752.92 846.30 52.03 o -1 4 3 3092.43 3097.15 97.38 o 1 4 3 2154.95 2018.06 79.85 o 3 4 3 2565.46 2683.54 39.66 o 5 4 3 18.74 11.49 17.52 o 7 4 3 1282.25 1147.77 33.03 o 9 4 3 1083.09 999.25 58.53 o -6 5 3 383.30 361.28 25.36 o -4 5 3 639.91 543.60 24.83 o -2 5 3 480.83 473.84 93.77 o 0 5 3 6.42 197.30 82.75 o 2 5 3 27.07 8.09 23.13 o 4 5 3 1.86 15.48 26.63 o 6 5 3 32.52 58.37 21.72 o -1 6 3 248.26 551.98 109.29 o 1 6 3 1050.31 1089.83 132.19 o -12 0 4 1189.87 1361.78 138.93 o -10 0 4 9.12 638.96 118.43 o -8 0 4 2663.25 2544.94 56.30 o -6 0 4 3807.37 4220.35 47.58 o -4 0 4 12213.19 10924.31 100.08 o -2 0 4 59764.30 61484.79 401.55 o 2 0 4 30984.86 32102.43 179.38 o 4 0 4 11377.25 12097.35 80.30 o 6 0 4 1453.89 1346.90 27.06 o 8 0 4 747.14 847.59 59.72 o 10 0 4 3015.91 3410.57 108.38 o -11 1 4 248.24 228.42 37.91 o -9 1 4 318.50 294.65 23.84 o -7 1 4 2408.25 2454.21 26.73 o -5 1 4 10.96 -9.70 11.99 o -3 1 4 35.57 6.25 4.82 o -1 1 4 5990.58 6035.89 32.64 o 1 1 4 11601.93 11706.39 67.56 o 3 1 4 98.70 101.37 8.78 o 5 1 4 3613.19 3439.30 25.05 o 7 1 4 1201.68 1245.18 20.32 o 9 1 4 1584.52 1454.39 36.96 o 11 1 4 33.68 7.99 35.03 o -10 2 4 484.73 669.38 40.07 o -8 2 4 954.33 1094.96 28.88 o -6 2 4 5123.34 5099.99 42.63 o -4 2 4 9353.02 8814.90 51.50 o -2 2 4 9393.55 9081.02 49.75 o 0 2 4 35432.32 36085.26 444.56 o 2 2 4 16579.24 17043.56 104.71 o 4 2 4 9926.22 9969.45 59.59 o 6 2 4 3792.94 3976.85 33.87 o 8 2 4 368.56 530.43 23.18 o 10 2 4 411.82 641.71 55.63 o -9 3 4 556.29 529.78 31.18 o -7 3 4 9741.56 9013.72 99.51 o -5 3 4 418.51 479.36 22.06 o -3 3 4 2390.30 2340.51 33.08 o -1 3 4 994.33 1092.04 66.39 o 1 3 4 286.08 321.50 26.85 o 3 3 4 111.34 122.16 13.67 o 5 3 4 11090.81 10740.87 88.34 o 7 3 4 978.40 1185.55 31.17 o 9 3 4 1936.84 1635.25 43.69 o -8 4 4 6.22 18.16 23.82 o -6 4 4 1552.92 1650.79 49.10 o -4 4 4 942.93 882.21 21.85 o -2 4 4 2610.54 2432.64 65.53 o 0 4 4 2182.18 2236.08 61.94 o 2 4 4 669.80 656.60 21.60 o 4 4 4 1416.96 1375.47 32.65 o 6 4 4 1187.89 1156.18 31.08 o 8 4 4 81.62 262.07 29.54 o -7 5 4 1080.67 1053.09 37.40 o -5 5 4 949.01 1059.51 30.13 o -3 5 4 373.55 567.12 68.99 o -1 5 4 17.05 414.84 88.54 o 1 5 4 231.15 640.22 135.36 o 3 5 4 444.21 572.58 31.06 o 5 5 4 2369.58 2333.06 57.82 o -2 6 4 46.01 67.68 131.70 o 0 6 4 47.91 114.06 94.18 o 2 6 4 39.07 -54.88 131.70 o -10 1 5 403.05 629.43 39.57 o -8 1 5 217.87 412.14 30.87 o -6 1 5 2608.74 2333.52 29.96 o -4 1 5 813.87 716.80 12.41 o -2 1 5 2940.09 2716.54 15.55 o 0 1 5 42364.40 42562.62 247.16 o 2 1 5 4012.28 3797.60 20.87 o 4 1 5 25593.17 26871.14 141.93 o 6 1 5 8044.80 7159.01 48.57 o 8 1 5 1781.80 1824.99 32.97 o 10 1 5 2277.73 2262.57 52.72 o -11 2 5 178.09 141.33 33.61 o -9 2 5 385.29 344.31 22.95 o -7 2 5 7.50 -24.57 14.10 o -5 2 5 2881.52 2684.93 23.90 o -3 2 5 1957.82 1786.16 16.71 o -1 2 5 33.67 61.79 13.94 o 1 2 5 1371.11 1385.63 20.77 o 3 2 5 1015.83 995.37 18.54 o 5 2 5 6654.06 6427.74 47.60 o 9 2 5 378.78 331.59 23.27 o 11 2 5 278.58 345.80 37.27 o -10 3 5 190.83 290.71 33.70 o -8 3 5 185.94 224.98 24.46 o -6 3 5 2030.83 2038.00 31.75 o -4 3 5 27.86 -27.09 16.99 o -2 3 5 1801.83 1952.54 27.02 o 0 3 5 1068.47 927.36 63.47 o 2 3 5 569.94 588.97 16.33 o 4 3 5 11618.84 11567.92 67.66 o 6 3 5 2234.54 2201.60 27.86 o 8 3 5 2234.39 2365.79 46.98 o 10 3 5 630.78 579.89 55.31 o -9 4 5 139.43 85.42 28.72 o -7 4 5 181.96 225.50 31.46 o -5 4 5 2741.78 2538.23 43.22 o -3 4 5 4270.45 4135.81 41.80 o -1 4 5 1841.64 2117.33 83.21 o 1 4 5 264.32 283.91 47.19 o 3 4 5 6.80 49.73 17.21 o 5 4 5 1894.04 1694.21 44.02 o 7 4 5 56.00 187.18 25.71 o 9 4 5 66.99 211.76 31.03 o -6 5 5 1.85 70.35 22.24 o -4 5 5 31.19 76.83 18.81 o -2 5 5 185.52 273.08 87.24 o 0 5 5 939.28 925.72 109.29 o 2 5 5 122.26 51.01 22.15 o 4 5 5 72.91 69.85 28.14 o 6 5 5 223.84 206.11 23.44 o -1 6 5 633.85 708.08 115.09 o 1 6 5 475.50 769.20 118.97 o -12 0 6 1736.28 1750.75 88.55 o -10 0 6 2083.44 1902.72 81.87 o -8 0 6 5368.86 5325.07 69.03 o -6 0 6 4520.79 4361.00 55.89 o -4 0 6 22582.78 22775.84 148.77 o -2 0 6 20172.27 20408.54 118.48 o 2 0 6 24702.57 25922.96 179.70 o 4 0 6 24752.58 27197.07 167.92 o 6 0 6 3556.27 3775.71 44.92 o 8 0 6 3226.71 3387.63 63.96 o 10 0 6 6860.56 5992.40 205.24 o -11 1 6 20.60 102.28 46.93 o -9 1 6 8.47 -15.28 19.35 o -7 1 6 1434.50 1308.27 21.83 o -5 1 6 1902.80 1961.67 19.57 o -3 1 6 166.45 178.75 5.96 o -1 1 6 19225.58 19530.70 104.82 o 1 1 6 3850.61 3942.83 23.50 o 3 1 6 9633.19 9732.17 47.80 o 5 1 6 457.91 360.65 10.86 o 7 1 6 9.42 45.11 11.08 o 9 1 6 0.15 12.64 20.86 o 11 1 6 112.79 83.36 36.91 o -10 2 6 1922.70 1739.82 50.64 o -8 2 6 2517.88 2624.01 37.54 o -6 2 6 1227.45 1329.68 32.33 o -4 2 6 4717.97 4562.98 31.56 o -2 2 6 1401.09 1579.12 26.54 o 0 2 6 20.22 73.17 49.39 o 2 2 6 1659.56 1436.57 29.73 o 4 2 6 8461.67 8705.71 54.75 o 6 2 6 4531.04 4865.00 43.17 o 8 2 6 2633.07 2483.67 50.92 o 10 2 6 2798.84 2299.00 52.31 o -9 3 6 66.86 202.94 27.71 o -7 3 6 934.87 1193.44 42.43 o -5 3 6 6699.65 6350.16 51.81 o -3 3 6 4421.24 4071.77 28.32 o -1 3 6 13069.06 13153.14 205.83 o 1 3 6 4588.40 4557.20 46.12 o 3 3 6 2975.29 2716.80 30.73 o 5 3 6 645.18 943.92 38.84 o 7 3 6 430.55 492.93 24.27 o 9 3 6 0.87 135.05 40.12 o -8 4 6 64.43 33.45 24.19 o -6 4 6 702.86 784.48 24.82 o -4 4 6 393.67 356.79 15.08 o -2 4 6 302.17 344.89 52.34 o 0 4 6 68.18 167.19 71.40 o 2 4 6 3.13 -21.48 14.53 o 4 4 6 575.64 543.76 18.36 o 6 4 6 21.78 56.13 31.90 o 8 4 6 1190.03 1137.32 52.23 o -7 5 6 596.99 696.77 33.26 o -5 5 6 1598.42 1510.16 33.14 o -3 5 6 2227.05 2061.78 48.58 o -1 5 6 3387.13 3084.68 150.65 o 1 5 6 3830.93 3442.86 151.41 o 3 5 6 1134.49 1126.92 40.06 o 5 5 6 1170.73 1292.98 33.90 o -2 6 6 307.48 406.08 151.82 o 0 6 6 8.88 -22.66 88.59 o 2 6 6 6.97 -6.90 41.40 o -10 1 7 4257.74 3632.64 72.14 o -8 1 7 4231.84 3944.40 46.74 o -6 1 7 7339.84 6491.91 48.92 o -4 1 7 16475.59 16167.69 78.51 o -2 1 7 16025.69 16365.79 76.09 o 0 1 7 87709.64 89232.05 471.93 o 2 1 7 886.69 842.28 10.10 o 4 1 7 2188.63 2458.15 26.15 o 6 1 7 48.42 186.96 21.79 o 8 1 7 1014.63 1084.71 38.52 o 10 1 7 314.63 781.09 62.41 o -11 2 7 15.80 39.29 31.22 o -9 2 7 4.07 59.91 26.88 o -7 2 7 1143.80 1088.79 27.95 o -5 2 7 121.75 137.67 11.55 o -3 2 7 91.00 52.65 11.65 o -1 2 7 1866.89 1651.15 22.90 o 1 2 7 204.28 174.06 8.75 o 3 2 7 2574.94 2594.51 22.68 o 5 2 7 2258.84 2049.40 22.75 o 7 2 7 4810.11 4571.23 60.83 o 9 2 7 231.93 298.69 29.48 o 11 2 7 458.33 475.50 39.94 o -10 3 7 1480.25 1299.44 59.88 o -8 3 7 664.40 624.35 28.73 o -6 3 7 5000.88 4721.88 43.96 o -4 3 7 513.98 558.91 13.25 o -2 3 7 2826.59 2437.37 36.88 o 0 3 7 5255.70 5300.34 73.05 o 2 3 7 3055.23 3044.02 31.82 o 4 3 7 754.53 1013.05 39.30 o 6 3 7 0.16 63.30 16.87 o 8 3 7 588.15 697.00 30.38 o 10 3 7 62.64 120.61 70.17 o -9 4 7 35.74 5.92 27.65 o -7 4 7 608.91 602.56 27.03 o -5 4 7 25.19 107.22 22.49 o -3 4 7 890.13 1000.79 42.52 o -1 4 7 4047.00 3906.00 110.87 o 1 4 7 1716.92 1636.22 39.09 o 3 4 7 1020.15 1081.23 27.21 o 5 4 7 1351.45 1392.44 26.68 o 7 4 7 1760.50 1696.14 47.26 o -6 5 7 325.26 344.88 29.05 o -4 5 7 923.01 778.41 22.99 o -2 5 7 1495.59 1762.87 125.28 o 0 5 7 44.91 153.74 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