#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:49:50 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181890 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/90/2239017.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_2239017 _cell_angle_alpha 90.000 _cell_angle_beta 91.150 _cell_angle_gamma 90.000 _cell_length_a 10.8240 _cell_length_b 20.0210 _cell_length_c 11.8260 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file pk2511Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pk2511' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.55 _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' 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 0 593.00 844.06 16.93 o 2 0 0 71497.45 68761.43 184.50 o 3 0 0 3468.91 3487.88 62.46 o 4 0 0 16300.18 15421.28 142.83 o 5 0 0 1048.37 1088.97 34.26 o 6 0 0 19482.99 18748.51 200.19 o 7 0 0 193.18 193.22 32.24 o 8 0 0 9004.37 8693.05 155.26 o 9 0 0 2707.33 2520.38 74.10 o 10 0 0 1424.05 1530.51 72.07 o 11 0 0 764.53 687.37 65.38 o 12 0 0 3083.44 2894.38 103.02 o 13 0 0 126.93 95.38 68.70 o 14 0 0 251.04 96.05 78.49 o 1 1 0 7150.39 7309.58 50.69 o 2 1 0 54847.63 53781.70 147.69 o 3 1 0 1807.74 1737.13 35.41 o 4 1 0 38823.05 37529.99 223.16 o 5 1 0 1624.51 1704.64 41.84 o 6 1 0 4743.96 5355.74 102.06 o 7 1 0 3852.70 3739.82 80.84 o 8 1 0 12154.15 12172.63 203.23 o 9 1 0 2810.18 2665.77 80.56 o 10 1 0 9100.61 9295.96 191.73 o 11 1 0 1491.83 1554.29 80.96 o 12 1 0 242.40 347.97 63.15 o 13 1 0 1023.27 1037.20 85.84 o 14 1 0 571.51 614.82 82.72 o 0 2 0 44871.37 42333.91 122.92 o 1 2 0 52263.68 49110.84 150.47 o 2 2 0 82.24 118.51 12.23 o 3 2 0 438.97 467.08 20.02 o 4 2 0 7444.99 7794.08 107.27 o 5 2 0 8129.97 8561.32 126.64 o 6 2 0 16480.92 15440.02 188.45 o 7 2 0 9915.42 9746.12 166.99 o 8 2 0 7252.76 7297.11 143.78 o 9 2 0 1207.36 1488.65 60.28 o 10 2 0 1927.62 1850.19 76.75 o 11 2 0 3183.39 3217.95 105.70 o 12 2 0 1888.43 2050.21 93.42 o 13 2 0 584.11 529.89 75.83 o 14 2 0 453.05 362.21 82.05 o 1 3 0 27259.70 24240.16 119.10 o 2 3 0 6529.33 6917.34 77.93 o 3 3 0 41220.98 38777.63 206.48 o 4 3 0 11456.90 11584.94 130.83 o 5 3 0 6851.82 7182.04 119.84 o 6 3 0 13804.91 14454.27 183.04 o 7 3 0 3439.24 3587.89 76.14 o 8 3 0 3219.99 3434.79 83.47 o 9 3 0 9617.30 9892.93 178.20 o 10 3 0 2700.38 2574.44 85.44 o 11 3 0 2484.81 2649.77 94.56 o 12 3 0 523.06 431.16 70.49 o 13 3 0 544.88 439.38 79.16 o 0 4 0 12260.84 12792.21 93.75 o 1 4 0 11275.66 10698.57 90.36 o 2 4 0 1409.05 1395.70 30.06 o 3 4 0 724.59 795.28 26.03 o 4 4 0 641.85 607.43 26.69 o 5 4 0 23308.62 20681.02 197.62 o 6 4 0 3173.67 3200.86 70.80 o 7 4 0 18493.10 17788.03 224.42 o 8 4 0 2751.26 2962.57 76.11 o 9 4 0 462.57 497.87 49.59 o 10 4 0 1332.67 1328.28 68.28 o 11 4 0 4357.80 4449.02 126.43 o 12 4 0 192.91 234.35 63.59 o 13 4 0 1959.24 1878.46 99.87 o 1 5 0 15128.34 14122.31 112.83 o 2 5 0 7085.41 6909.51 88.80 o 3 5 0 31539.63 30358.58 196.60 o 4 5 0 379.95 397.62 24.24 o 5 5 0 14267.17 12833.58 162.81 o 6 5 0 2613.64 2553.98 61.43 o 7 5 0 5007.87 4834.94 103.14 o 8 5 0 1381.80 1513.69 57.61 o 9 5 0 12047.12 12131.67 199.97 o 10 5 0 376.78 451.38 54.70 o 11 5 0 2295.08 2292.09 89.88 o 12 5 0 1089.02 1125.52 78.50 o 13 5 0 262.97 399.33 73.82 o 0 6 0 38507.40 36734.18 195.56 o 1 6 0 31573.12 29554.37 176.40 o 2 6 0 7509.38 7400.13 98.38 o 3 6 0 613.43 583.63 26.02 o 4 6 0 1373.59 1428.02 40.72 o 5 6 0 21744.19 21115.66 210.98 o 6 6 0 1926.08 1942.55 55.63 o 7 6 0 14573.12 15558.53 215.74 o 8 6 0 1670.11 1764.76 64.07 o 9 6 0 20.58 50.25 46.24 o 10 6 0 900.97 958.71 62.94 o 11 6 0 3407.58 3510.02 111.04 o 12 6 0 574.32 611.72 71.82 o 13 6 0 2079.12 2246.20 102.54 o 1 7 0 11350.29 11561.25 122.63 o 2 7 0 22663.05 23508.90 182.14 o 3 7 0 15525.55 14408.78 151.91 o 4 7 0 7274.64 6450.86 115.61 o 5 7 0 6094.60 6409.89 127.98 o 6 7 0 1121.43 1227.61 47.38 o 7 7 0 2314.46 2315.34 67.42 o 8 7 0 2206.23 2117.71 67.64 o 9 7 0 4161.36 4665.58 107.97 o 10 7 0 2683.45 2971.05 97.68 o 11 7 0 696.17 638.65 70.94 o 12 7 0 1175.26 1426.22 83.18 o 13 7 0 435.19 289.73 78.27 o 0 8 0 15649.49 16502.20 154.55 o 1 8 0 7021.89 6964.54 105.64 o 2 8 0 9826.69 10378.86 131.28 o 3 8 0 452.14 457.22 29.13 o 4 8 0 6500.66 6154.45 120.44 o 5 8 0 9776.67 9611.78 159.43 o 6 8 0 19107.87 18920.44 233.87 o 7 8 0 4370.35 4128.27 96.64 o 8 8 0 1655.77 1691.74 64.96 o 9 8 0 259.85 300.17 48.25 o 10 8 0 1409.62 1478.86 72.29 o 11 8 0 902.52 935.12 73.83 o 12 8 0 2177.29 2193.80 100.99 o 13 8 0 494.52 468.95 82.49 o 1 9 0 1590.40 1621.40 43.84 o 2 9 0 40974.00 40005.81 265.49 o 3 9 0 1892.31 1926.56 52.52 o 4 9 0 29782.37 30027.11 258.06 o 5 9 0 1150.50 1188.26 48.05 o 6 9 0 369.31 350.22 41.80 o 7 9 0 652.16 716.29 46.03 o 8 9 0 5168.76 5214.48 115.36 o 9 9 0 364.53 416.91 52.03 o 10 9 0 4035.20 4018.64 110.62 o 11 9 0 763.98 857.70 73.61 o 12 9 0 157.84 210.33 69.81 o 13 9 0 915.25 1007.59 86.95 o 0 10 0 42714.22 41428.32 276.95 o 1 10 0 815.86 819.19 33.81 o 2 10 0 16665.28 15875.85 179.58 o 3 10 0 1645.57 1463.62 47.17 o 4 10 0 6498.42 6315.53 118.61 o 5 10 0 996.28 963.52 43.82 o 6 10 0 24430.42 23614.81 276.36 o 7 10 0 64.65 59.14 39.80 o 8 10 0 2150.26 2079.51 76.53 o 9 10 0 512.94 361.56 56.04 o 10 10 0 478.60 428.49 64.48 o 11 10 0 938.22 874.86 78.28 o 12 10 0 1996.42 2252.17 99.43 o 1 11 0 623.75 675.20 34.69 o 2 11 0 18735.29 18093.43 200.49 o 3 11 0 5303.67 4891.74 106.74 o 4 11 0 21213.43 19792.31 230.09 o 5 11 0 1656.09 1618.69 63.63 o 6 11 0 1227.79 1295.85 58.05 o 7 11 0 2534.98 2490.38 78.99 o 8 11 0 2322.61 2291.83 82.10 o 9 11 0 1946.85 2054.57 78.75 o 10 11 0 2399.42 2413.60 99.00 o 11 11 0 565.36 598.60 72.49 o 12 11 0 335.60 324.85 75.15 o 0 12 0 10659.27 9861.62 161.07 o 1 12 0 11331.48 11045.41 167.36 o 2 12 0 4325.26 4626.64 92.66 o 3 12 0 93.93 60.48 32.24 o 4 12 0 3725.52 3596.92 84.38 o 5 12 0 11121.98 10522.80 193.09 o 6 12 0 5439.26 5749.33 125.18 o 7 12 0 5064.00 4818.46 115.13 o 8 12 0 1813.52 1737.33 73.63 o 9 12 0 523.91 544.12 59.37 o 10 12 0 843.15 827.47 74.72 o 11 12 0 1535.88 1606.94 93.19 o 12 12 0 984.49 886.63 92.51 o 1 13 0 4599.31 4428.11 94.89 o 2 13 0 6185.39 5679.08 118.80 o 3 13 0 17051.90 16475.25 221.78 o 4 13 0 2416.55 2257.54 68.09 o 5 13 0 5530.24 5257.23 120.96 o 6 13 0 1240.48 1120.10 58.05 o 7 13 0 1301.80 1299.37 65.17 o 8 13 0 821.93 788.12 61.16 o 9 13 0 3584.20 3862.71 109.05 o 10 13 0 883.92 939.33 76.28 o 11 13 0 571.48 614.16 78.94 o 12 13 0 614.05 586.37 86.72 o 0 14 0 1301.02 1263.92 52.94 o 1 14 0 10423.32 10064.54 179.47 o 2 14 0 482.67 517.23 40.03 o 3 14 0 776.75 714.55 44.26 o 4 14 0 800.67 865.33 46.26 o 5 14 0 6562.74 6525.25 152.85 o 6 14 0 159.12 206.33 47.36 o 7 14 0 4992.11 4928.51 127.58 o 8 14 0 612.50 724.25 63.15 o 9 14 0 93.70 91.60 61.14 o 10 14 0 917.74 914.21 78.50 o 11 14 0 1414.37 1507.68 97.41 o 1 15 0 1730.31 1742.60 60.51 o 2 15 0 1204.35 1240.47 53.38 o 3 15 0 7003.31 6809.01 147.98 o 4 15 0 1914.41 1809.58 67.85 o 5 15 0 1769.89 1743.82 72.52 o 6 15 0 1976.27 2068.90 77.19 o 7 15 0 1564.54 1631.52 76.07 o 8 15 0 546.88 563.47 61.59 o 9 15 0 4223.05 4308.09 127.09 o 10 15 0 34.53 41.80 67.14 o 11 15 0 897.66 908.41 86.06 o 0 16 0 6792.85 6318.25 145.52 o 1 16 0 5640.00 5306.13 119.18 o 2 16 0 1205.01 1324.51 58.72 o 3 16 0 120.82 70.70 41.80 o 4 16 0 641.91 667.13 51.37 o 5 16 0 3677.43 3587.95 102.16 o 6 16 0 1318.87 1219.72 68.73 o 7 16 0 2542.13 2815.34 93.22 o 8 16 0 585.53 564.14 66.49 o 9 16 0 55.60 70.70 65.59 o 10 16 0 253.37 259.70 71.82 o 11 16 0 985.03 1046.30 90.29 o 1 17 0 537.89 497.44 50.48 o 2 17 0 3111.54 3116.16 92.14 o 3 17 0 2300.71 2268.28 78.76 o 4 17 0 2913.20 2856.34 88.12 o 5 17 0 817.76 1033.64 60.71 o 6 17 0 468.31 505.42 56.92 o 7 17 0 387.15 559.44 60.26 o 8 17 0 1102.36 1197.81 81.62 o 9 17 0 1168.58 1237.84 89.85 o 10 17 0 745.86 811.42 82.05 o 0 18 0 11081.79 11621.12 239.16 o 1 18 0 1144.58 986.16 62.50 o 2 18 0 1572.04 1533.03 69.18 o 3 18 0 23.99 60.03 44.69 o 4 18 0 1330.43 1338.50 68.73 o 5 18 0 760.69 784.77 60.93 o 6 18 0 2873.55 2734.78 98.12 o 7 18 0 354.25 376.44 64.93 o 8 18 0 825.02 789.88 77.61 o 9 18 0 163.14 157.64 69.59 o 10 18 0 329.18 412.68 79.60 o 1 19 0 73.98 43.80 50.91 o 2 19 0 5302.56 5536.53 130.04 o 3 19 0 400.91 294.84 55.59 o 4 19 0 3490.72 3452.58 105.04 o 5 19 0 127.79 117.62 55.58 o 6 19 0 34.65 32.24 55.81 o 7 19 0 267.88 239.91 64.92 o 8 19 0 1459.55 1477.91 92.30 o 9 19 0 73.95 231.00 69.37 o 0 20 0 8380.80 8709.45 204.14 o 1 20 0 195.59 202.11 55.59 o 2 20 0 1653.59 1797.70 82.08 o 3 20 0 15.49 -52.47 52.47 o 4 20 0 684.96 604.85 63.15 o 5 20 0 240.03 305.72 60.26 o 6 20 0 2085.48 2284.53 94.32 o 7 20 0 101.78 217.00 66.03 o 8 20 0 601.31 638.18 79.16 o 1 21 0 458.49 596.14 60.93 o 2 21 0 2324.84 2435.14 92.32 o 3 21 0 843.67 858.16 72.94 o 4 21 0 1673.51 1638.39 89.86 o 5 21 0 74.97 70.70 60.03 o 6 21 0 226.13 268.59 67.37 o 7 21 0 570.20 559.46 80.05 o 8 21 0 579.31 605.49 80.94 o 0 22 0 1305.77 1391.59 82.29 o 1 22 0 1520.60 1510.22 82.74 o 2 22 0 312.97 226.57 64.70 o 3 22 0 73.63 105.39 61.14 o 4 22 0 304.95 238.36 68.04 o 5 22 0 1095.52 1089.93 84.06 o 6 22 0 686.07 811.86 78.05 o 7 22 0 840.07 864.14 84.95 o 1 23 0 526.33 553.45 72.27 o 2 23 0 211.19 321.51 64.48 o 3 23 0 1598.16 1618.98 90.08 o 4 23 0 132.93 91.38 67.81 o 5 23 0 483.54 467.39 77.16 o 6 23 0 210.78 130.51 72.71 o 0 24 0 164.23 -67.81 67.81 o 1 24 0 1164.90 1408.64 83.84 o 2 24 0 16.29 -68.48 68.48 o 3 24 0 10.24 100.27 65.81 o 4 24 0 148.66 170.53 72.93 o 5 24 0 922.39 1088.09 87.62 o 1 25 0 247.54 167.87 72.04 o 2 25 0 236.38 213.67 74.26 o 3 25 0 858.35 850.36 86.73 o 0 26 0 509.74 523.43 82.72 o -14 0 1 219.76 335.74 77.15 o -13 0 1 1396.07 1410.49 87.41 o -12 0 1 379.49 225.69 64.26 o -11 0 1 313.45 472.49 59.59 o -10 0 1 3913.29 3836.61 106.62 o -9 0 1 2550.00 2721.84 82.11 o -8 0 1 909.02 930.32 48.26 o -7 0 1 27081.66 24874.61 251.58 o -6 0 1 3875.37 4022.55 81.30 o -5 0 1 13980.25 13766.60 156.87 o -4 0 1 77.26 180.10 19.12 o -3 0 1 8404.42 8450.99 94.77 o -2 0 1 9981.66 9846.19 83.33 o -1 0 1 96917.83 102093.45 224.93 o 1 0 1 8458.19 8682.81 65.61 o 2 0 1 3207.45 3728.95 54.47 o 3 0 1 11788.96 12192.78 113.25 o 4 0 1 3119.48 3175.78 57.26 o 5 0 1 35599.55 35058.94 245.84 o 6 0 1 61.48 73.37 25.12 o 7 0 1 18593.96 17455.88 215.08 o 8 0 1 2009.60 1814.66 64.52 o 9 0 1 249.63 201.67 46.47 o 10 0 1 2552.88 2467.09 82.77 o 11 0 1 6283.85 6379.29 148.78 o 12 0 1 93.40 122.51 59.59 o 13 0 1 1135.09 1056.80 86.95 o 14 0 1 508.76 446.27 80.94 o -14 1 1 789.02 736.27 87.84 o -13 1 1 202.55 169.87 72.04 o -12 1 1 1398.53 1394.07 78.96 o -11 1 1 4953.85 4997.96 135.59 o -10 1 1 1103.90 1100.68 63.83 o -9 1 1 7392.13 7226.67 160.02 o -8 1 1 4967.06 5174.83 110.92 o -7 1 1 1159.13 1077.93 48.94 o -6 1 1 621.93 623.15 34.47 o -5 1 1 32399.86 32100.40 233.64 o -4 1 1 5827.40 5454.98 91.97 o -3 1 1 72709.39 76333.28 239.63 o -2 1 1 33997.04 35976.91 159.46 o -1 1 1 965.40 751.80 20.27 o 0 1 1 309.99 293.44 8.86 o 1 1 1 100170.36 106049.34 240.07 o 2 1 1 21917.78 22792.07 127.89 o 3 1 1 68959.48 70920.81 269.41 o 4 1 1 7839.61 7915.89 106.85 o 5 1 1 2878.87 2813.26 64.14 o 6 1 1 1172.41 1154.32 42.27 o 7 1 1 9639.79 9359.89 164.29 o 8 1 1 2932.26 2991.10 78.57 o 9 1 1 11819.99 11926.43 220.07 o 10 1 1 631.11 566.16 58.93 o 11 1 1 481.09 508.54 63.15 o 12 1 1 734.24 745.61 70.94 o 13 1 1 763.18 777.63 79.83 o 14 1 1 252.61 235.68 79.38 o -14 2 1 248.72 310.61 78.04 o -13 2 1 1121.50 1168.66 84.06 o -12 2 1 1240.49 1414.47 77.40 o -11 2 1 1013.70 1151.99 66.50 o -10 2 1 838.74 918.01 63.60 o -9 2 1 3183.47 3327.32 90.36 o -8 2 1 8935.83 8317.75 175.54 o -7 2 1 15173.59 14075.90 195.08 o -6 2 1 12071.04 11032.69 160.55 o -5 2 1 5894.18 5515.23 106.40 o -4 2 1 1323.67 1389.26 36.94 o -3 2 1 12108.41 13263.45 119.07 o -2 2 1 7462.24 8125.04 80.74 o -1 2 1 129992.81 134078.97 291.33 o 0 2 1 51047.55 50967.99 113.96 o 1 2 1 75661.45 71860.24 207.68 o 2 2 1 9075.52 9384.49 86.72 o 3 2 1 2430.26 2457.44 50.13 o 4 2 1 7061.78 7325.68 104.77 o 5 2 1 25301.75 23946.57 204.47 o 6 2 1 9462.05 8553.87 141.81 o 7 2 1 9926.63 9918.32 166.09 o 8 2 1 1874.44 1660.38 67.19 o 9 2 1 1432.70 1635.34 64.28 o 10 2 1 4175.33 4394.95 117.98 o 11 2 1 3598.79 3508.52 115.06 o 12 2 1 1577.33 1363.88 84.07 o 13 2 1 856.02 857.93 79.39 o -13 3 1 1004.13 954.25 85.17 o -12 3 1 1298.40 1292.17 79.84 o -11 3 1 1581.94 1606.59 81.19 o -10 3 1 8290.88 8606.73 187.44 o -9 3 1 3360.46 3435.88 101.49 o -8 3 1 3431.68 3318.17 89.71 o -7 3 1 7917.30 7652.70 155.69 o -6 3 1 2106.23 2232.83 58.98 o -5 3 1 14953.94 15348.96 168.55 o -4 3 1 25717.76 24398.82 185.82 o -3 3 1 12303.90 12522.52 119.69 o -2 3 1 5746.44 6273.63 76.72 o -1 3 1 6770.18 6883.67 70.90 o 0 3 1 31782.83 31805.95 112.64 o 1 3 1 13136.96 14370.77 98.64 o 2 3 1 14810.58 14717.75 113.32 o 3 3 1 11891.69 11326.32 113.80 o 4 3 1 24495.78 23465.28 183.85 o 5 3 1 3716.85 3876.34 79.98 o 6 3 1 345.61 356.01 32.47 o 7 3 1 6582.41 6215.08 122.38 o 8 3 1 17832.30 16711.86 237.85 o 9 3 1 3081.15 2881.84 89.69 o 10 3 1 3763.60 3772.94 108.62 o 11 3 1 568.59 475.42 63.60 o 12 3 1 632.35 645.53 71.60 o 13 3 1 676.02 701.12 78.50 o -13 4 1 222.05 299.72 70.93 o -12 4 1 3685.34 3679.46 114.83 o -11 4 1 1335.58 1376.06 78.29 o -10 4 1 249.33 166.32 56.92 o -9 4 1 1400.62 1309.89 61.84 o -8 4 1 12932.02 13027.17 211.07 o -7 4 1 1185.24 1125.30 47.60 o -6 4 1 20006.64 20746.80 217.62 o -5 4 1 3406.38 3448.30 71.72 o -4 4 1 947.01 1013.09 32.70 o -3 4 1 6776.60 7087.38 95.65 o -2 4 1 19859.15 20145.93 140.61 o -1 4 1 3183.75 3368.99 57.34 o 0 4 1 37590.17 39057.56 728.19 o 1 4 1 13622.45 13710.16 105.63 o 2 4 1 6382.45 6143.93 80.96 o 3 4 1 3425.25 3316.80 61.30 o 4 4 1 11813.35 10864.36 130.79 o 5 4 1 1796.19 1792.78 48.74 o 6 4 1 20886.81 21185.55 222.40 o 7 4 1 5356.06 5301.61 116.75 o 8 4 1 409.87 564.80 46.92 o 9 4 1 1347.64 1416.86 64.06 o 10 4 1 7449.66 7668.74 183.60 o 11 4 1 113.63 21.79 58.25 o 12 4 1 3810.18 3651.09 123.07 o 13 4 1 378.11 224.57 75.60 o -13 5 1 788.63 973.32 82.50 o -12 5 1 972.86 977.60 81.62 o -11 5 1 249.50 287.27 61.14 o -10 5 1 8922.93 9375.83 198.39 o -9 5 1 137.99 184.99 44.69 o -8 5 1 4769.46 5259.33 117.81 o -7 5 1 1751.00 1961.40 60.96 o -6 5 1 8715.31 8679.66 152.66 o -5 5 1 1024.53 1026.36 38.04 o -4 5 1 22353.62 20798.45 183.35 o -3 5 1 2399.06 2452.18 52.34 o -2 5 1 20207.54 20700.61 151.89 o -1 5 1 5733.65 6075.61 81.82 o 0 5 1 7207.94 7404.80 314.18 o 1 5 1 801.43 856.18 26.03 o 2 5 1 52505.79 47143.65 228.50 o 3 5 1 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