#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:01:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181901 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/01/2240137.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_2240137 _cell_angle_alpha 90.000 _cell_angle_beta 98.715 _cell_angle_gamma 90.000 _cell_length_a 19.9301 _cell_length_b 6.2500 _cell_length_c 30.6453 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file is5378Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.47 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 0 -8 0 239.32 195.13 83.01 o 2 -8 0 26.69 83.64 61.48 o 4 -8 0 56.89 97.69 34.05 o 1 -7 0 112.86 88.84 29.00 o 3 -7 0 682.19 602.61 37.64 o 5 -7 0 633.07 701.40 39.03 o 7 -7 0 217.84 236.71 31.28 o 9 -7 0 214.09 314.21 45.05 o 11 -7 0 390.37 396.62 33.39 o 0 -6 0 731.14 758.52 48.57 o 2 -6 0 607.38 552.97 32.54 o 4 -6 0 121.37 157.04 24.13 o 6 -6 0 198.12 212.12 25.42 o 8 -6 0 296.06 286.91 49.78 o 10 -6 0 273.93 299.07 32.52 o 12 -6 0 457.20 477.48 69.09 o 14 -6 0 211.28 210.26 31.27 o 16 -6 0 640.99 608.94 34.45 o 1 -5 0 2288.34 2255.88 52.35 o 3 -5 0 685.42 651.06 31.85 o 5 -5 0 24.58 36.08 17.51 o 7 -5 0 1008.38 911.86 30.59 o 9 -5 0 906.06 852.23 43.59 o 11 -5 0 2289.15 2200.00 52.99 o 13 -5 0 1947.78 1866.15 48.14 o 15 -5 0 1256.33 1208.63 42.74 o 17 -5 0 544.92 577.60 27.83 o 19 -5 0 356.67 355.18 50.48 o 0 -4 0 2794.01 2551.43 71.20 o 2 -4 0 4618.55 4739.23 103.09 o 4 -4 0 8314.14 7536.70 155.97 o 6 -4 0 2354.85 2200.28 49.94 o 8 -4 0 1857.12 1850.00 105.21 o 10 -4 0 524.79 495.91 23.30 o 12 -4 0 2364.29 2267.69 46.76 o 14 -4 0 1979.45 1865.69 50.91 o 16 -4 0 58.45 53.41 15.44 o 18 -4 0 165.45 157.99 17.89 o 20 -4 0 317.37 333.75 27.15 o 1 -3 0 56.71 96.99 11.31 o 3 -3 0 259.19 272.49 23.07 o 5 -3 0 1296.96 1446.63 91.62 o 7 -3 0 1468.69 1504.13 33.86 o 9 -3 0 1163.24 1111.68 25.13 o 11 -3 0 785.48 721.33 20.91 o 13 -3 0 417.96 410.27 23.25 o 15 -3 0 2798.25 2756.86 52.87 o 17 -3 0 703.27 711.98 26.80 o 19 -3 0 428.80 441.27 18.96 o 21 -3 0 191.56 178.43 20.85 o 0 -2 0 23259.07 24020.48 656.48 o 2 -2 0 14251.47 14576.51 222.91 o 4 -2 0 30151.04 32442.62 748.05 o 6 -2 0 9236.28 9378.10 143.44 o 8 -2 0 2904.98 2989.13 46.97 o 10 -2 0 404.49 376.71 12.16 o 12 -2 0 1133.93 1089.86 19.71 o 14 -2 0 2746.57 2603.88 45.05 o 16 -2 0 316.61 318.68 19.42 o 18 -2 0 692.60 708.46 31.82 o 20 -2 0 8.34 18.51 11.24 o 22 -2 0 122.89 128.78 23.46 o 1 -1 0 449.39 411.24 9.69 o 3 -1 0 727.87 773.86 12.81 o 5 -1 0 1731.43 1699.35 21.68 o 7 -1 0 3869.99 3971.50 36.68 o 9 -1 0 1442.69 1533.21 14.22 o 11 -1 0 1845.50 1887.99 53.79 o 13 -1 0 2067.02 1955.38 28.54 o 15 -1 0 450.47 452.73 16.55 o 17 -1 0 2537.59 2425.26 37.07 o 19 -1 0 502.14 518.04 14.04 o 21 -1 0 842.75 831.77 23.73 o 23 -1 0 1109.06 1171.27 65.96 o 4 0 0 22462.67 24031.71 414.99 o 6 0 0 3416.13 3632.86 54.27 o 8 0 0 1427.70 1486.41 12.56 o 10 0 0 15.53 42.73 8.86 o 12 0 0 4053.94 4371.42 63.91 o 14 0 0 1.59 20.86 7.65 o 16 0 0 434.01 388.90 29.13 o 18 0 0 270.04 288.90 37.35 o 20 0 0 61.57 66.70 12.68 o 22 0 0 88.38 108.13 38.57 o 24 0 0 139.73 183.07 31.38 o 1 1 0 439.11 396.38 6.51 o 3 1 0 726.00 768.90 16.91 o 5 1 0 1730.54 1728.78 16.23 o 7 1 0 3846.88 3984.33 45.19 o 9 1 0 1422.42 1455.55 34.13 o 11 1 0 1827.04 1838.91 31.13 o 13 1 0 2047.70 1930.29 31.94 o 15 1 0 454.13 442.39 14.94 o 17 1 0 2557.40 2575.00 89.34 o 19 1 0 512.38 584.15 33.14 o 21 1 0 846.17 878.13 60.84 o 23 1 0 1107.00 1150.78 57.15 o 25 1 0 136.04 209.31 38.78 o 0 2 0 23136.58 23714.96 649.68 o 2 2 0 14329.86 14211.69 216.29 o 4 2 0 30396.95 33056.93 764.86 o 6 2 0 9280.18 9456.20 130.46 o 8 2 0 2866.79 3038.84 38.18 o 10 2 0 419.02 400.02 14.79 o 12 2 0 1145.45 1144.87 28.97 o 14 2 0 2753.04 2653.81 49.96 o 16 2 0 290.06 305.97 23.26 o 18 2 0 707.06 691.66 24.89 o 20 2 0 8.66 7.42 19.20 o 22 2 0 129.09 193.23 34.70 o 24 2 0 127.47 114.92 39.16 o 1 3 0 53.06 59.53 12.41 o 3 3 0 275.24 276.67 20.00 o 5 3 0 1281.45 1411.14 33.55 o 7 3 0 1452.21 1496.70 37.85 o 9 3 0 1157.85 1094.86 32.52 o 11 3 0 782.31 763.23 20.35 o 13 3 0 393.00 366.60 16.98 o 15 3 0 2829.22 2870.47 65.26 o 17 3 0 692.93 677.80 23.71 o 19 3 0 426.10 468.76 22.42 o 21 3 0 194.64 220.56 37.21 o 23 3 0 113.27 162.08 44.63 o 0 4 0 2806.53 2694.29 75.64 o 2 4 0 4715.16 4890.53 96.42 o 4 4 0 8379.66 7926.98 174.83 o 6 4 0 2367.53 2379.72 48.90 o 8 4 0 1848.57 1743.96 40.26 o 10 4 0 508.17 489.00 21.58 o 12 4 0 2343.99 2235.74 49.66 o 14 4 0 1965.43 1788.89 47.42 o 16 4 0 67.32 84.64 22.73 o 18 4 0 157.46 168.74 20.07 o 20 4 0 314.14 288.40 23.89 o 22 4 0 16.52 47.37 45.85 o 1 5 0 2192.70 2154.11 54.75 o 3 5 0 671.71 588.28 34.20 o 5 5 0 24.60 34.44 19.49 o 7 5 0 1019.59 890.70 62.94 o 9 5 0 914.77 897.87 35.97 o 11 5 0 2334.99 2318.66 57.52 o 13 5 0 1975.94 1889.51 50.39 o 15 5 0 1267.70 1329.44 41.54 o 17 5 0 533.27 491.06 29.61 o 19 5 0 357.70 401.05 42.32 o 0 6 0 731.02 791.66 80.26 o 2 6 0 636.61 638.01 51.01 o 4 6 0 122.11 102.07 27.23 o 6 6 0 200.07 251.18 34.23 o 8 6 0 297.47 295.97 32.04 o 10 6 0 272.00 313.20 39.24 o 12 6 0 444.34 464.93 52.90 o 14 6 0 206.12 196.07 35.93 o 16 6 0 645.98 657.79 40.07 o 1 7 0 117.15 147.46 32.28 o 3 7 0 664.62 670.90 42.76 o 5 7 0 629.08 679.29 44.42 o 7 7 0 221.14 286.41 43.03 o 9 7 0 209.81 242.55 37.77 o 11 7 0 385.26 338.40 36.26 o 0 8 0 242.49 270.09 61.50 o 2 8 0 25.38 115.32 38.48 o 4 8 0 58.30 100.59 45.26 o -4 -8 1 949.42 1033.89 53.34 o -2 -8 1 1316.67 1232.73 141.27 o 0 -8 1 943.48 828.56 50.45 o 2 -8 1 25.70 44.20 32.21 o 4 -8 1 3.89 54.94 39.27 o -13 -7 1 4.96 0.59 26.96 o -11 -7 1 82.19 70.31 40.13 o -9 -7 1 64.00 59.76 28.21 o -7 -7 1 86.29 103.42 28.64 o -5 -7 1 14.94 69.19 32.78 o -3 -7 1 102.73 86.72 29.59 o -1 -7 1 59.39 48.98 28.23 o 1 -7 1 117.42 111.63 34.44 o 3 -7 1 161.82 171.15 35.92 o 5 -7 1 109.26 163.72 85.83 o 7 -7 1 60.81 41.12 44.20 o 9 -7 1 92.04 113.09 40.98 o 11 -7 1 223.52 247.01 53.88 o -16 -6 1 479.77 446.99 39.99 o -14 -6 1 717.36 768.31 34.50 o -12 -6 1 886.35 907.43 93.98 o -10 -6 1 262.00 269.59 34.92 o -8 -6 1 129.09 150.95 29.69 o -6 -6 1 106.16 139.93 23.53 o -4 -6 1 2214.89 2042.52 64.34 o -2 -6 1 1270.34 1149.39 41.30 o 0 -6 1 881.76 804.79 35.66 o 2 -6 1 825.37 746.27 33.67 o 4 -6 1 748.44 650.77 32.78 o 6 -6 1 571.95 562.05 45.44 o 8 -6 1 1345.09 1267.50 42.94 o 10 -6 1 870.75 832.05 65.60 o 12 -6 1 858.96 891.41 37.53 o 14 -6 1 58.08 56.09 23.21 o 16 -6 1 94.71 156.38 28.84 o -19 -5 1 469.55 547.50 35.93 o -17 -5 1 20.10 9.04 20.00 o -15 -5 1 298.54 257.29 22.80 o -13 -5 1 152.59 156.44 25.78 o -11 -5 1 75.75 115.82 43.54 o -9 -5 1 9.39 48.43 17.68 o -7 -5 1 1172.82 1088.89 38.97 o -5 -5 1 906.84 796.97 28.86 o -3 -5 1 1340.84 1265.79 58.64 o -1 -5 1 1535.91 1391.26 38.66 o 1 -5 1 803.50 725.92 46.83 o 3 -5 1 4702.12 4155.30 98.09 o 5 -5 1 252.00 237.22 24.56 o 7 -5 1 114.39 94.57 18.47 o 9 -5 1 418.58 419.34 45.39 o 11 -5 1 995.24 950.42 36.49 o 13 -5 1 137.89 149.49 20.44 o 15 -5 1 213.26 224.51 26.12 o 17 -5 1 106.65 116.21 20.06 o 19 -5 1 41.10 67.77 25.73 o -22 -4 1 53.81 60.50 23.40 o -20 -4 1 259.48 262.62 20.95 o -18 -4 1 580.27 568.09 27.25 o -16 -4 1 41.70 69.34 21.43 o -14 -4 1 17.91 12.84 27.13 o -12 -4 1 814.17 793.76 41.14 o -10 -4 1 180.08 208.88 16.83 o -8 -4 1 777.33 687.95 33.89 o -6 -4 1 621.37 536.44 20.75 o -4 -4 1 4570.07 4478.45 122.89 o -2 -4 1 899.14 889.49 24.73 o 0 -4 1 1390.70 1423.64 41.20 o 2 -4 1 3430.18 3394.65 64.45 o 4 -4 1 1023.24 918.59 29.45 o 6 -4 1 243.37 247.18 20.81 o 8 -4 1 2052.24 1886.02 40.62 o 10 -4 1 198.55 214.66 19.82 o 12 -4 1 650.47 662.97 28.09 o 14 -4 1 705.37 632.65 24.14 o 16 -4 1 9.58 36.67 17.79 o 18 -4 1 507.79 497.49 22.17 o 20 -4 1 58.54 39.09 21.79 o -21 -3 1 74.43 98.27 19.57 o -19 -3 1 645.75 636.84 23.27 o -17 -3 1 115.79 152.35 14.94 o -15 -3 1 8085.18 7965.97 163.99 o -13 -3 1 542.35 502.03 19.38 o -11 -3 1 1398.33 1235.48 37.29 o -9 -3 1 984.44 915.83 23.98 o -7 -3 1 980.30 991.74 30.23 o -5 -3 1 154.78 181.74 12.38 o -3 -3 1 9506.91 9633.88 192.39 o -1 -3 1 1131.06 1054.59 26.07 o 1 -3 1 298.07 270.29 16.19 o 3 -3 1 1572.02 1486.34 31.26 o 5 -3 1 2714.55 2721.75 48.86 o 7 -3 1 171.45 214.27 12.50 o 9 -3 1 486.07 430.86 39.97 o 11 -3 1 207.62 207.33 25.63 o 13 -3 1 3679.14 3466.12 65.97 o 15 -3 1 1114.22 1017.74 54.94 o 17 -3 1 998.27 940.51 27.10 o 19 -3 1 342.86 341.99 17.08 o 21 -3 1 24.90 25.02 17.77 o -22 -2 1 19.99 40.86 13.09 o -20 -2 1 327.29 347.41 17.66 o -18 -2 1 142.13 140.93 12.38 o -16 -2 1 661.02 623.87 20.44 o -14 -2 1 930.31 915.99 19.36 o -12 -2 1 1597.92 1557.81 25.75 o -10 -2 1 122.52 141.06 12.84 o -8 -2 1 1334.79 1343.74 35.04 o -6 -2 1 776.15 773.28 12.66 o -4 -2 1 1756.94 2016.77 21.23 o -2 -2 1 1431.47 1452.77 20.76 o 0 -2 1 748.90 777.70 12.16 o 2 -2 1 114.17 116.35 11.59 o 4 -2 1 2312.15 2337.96 24.17 o 6 -2 1 1377.56 1378.10 26.29 o 8 -2 1 1512.58 1601.65 26.94 o 10 -2 1 85.27 96.91 7.85 o 12 -2 1 992.14 933.20 55.47 o 14 -2 1 457.39 426.58 19.02 o 16 -2 1 1878.50 1745.85 30.74 o 18 -2 1 541.33 505.24 15.65 o 20 -2 1 355.35 359.82 27.24 o 22 -2 1 3.92 47.67 33.08 o -23 -1 1 51.69 126.44 24.92 o -21 -1 1 60.89 58.35 10.04 o -19 -1 1 536.75 577.89 15.74 o -17 -1 1 730.80 712.22 17.17 o -15 -1 1 1788.74 1582.10 26.04 o -13 -1 1 4601.32 4526.97 72.00 o -11 -1 1 2560.41 2513.08 105.84 o -9 -1 1 3912.19 3936.95 34.03 o -7 -1 1 1118.82 1220.87 14.80 o -5 -1 1 28819.68 31961.58 686.42 o -3 -1 1 38360.11 39629.44 975.05 o -1 -1 1 35142.20 35526.95 799.71 o 1 -1 1 1973.32 2015.17 20.65 o 3 -1 1 29678.38 34357.98 766.49 o 5 -1 1 1603.07 1461.27 12.81 o 7 -1 1 4344.39 4685.17 43.58 o 9 -1 1 1943.53 1995.15 29.55 o 11 -1 1 5533.25 5815.58 154.73 o 13 -1 1 1708.50 1572.73 24.63 o 15 -1 1 570.85 539.79 12.69 o 17 -1 1 52.06 70.52 9.13 o 19 -1 1 27.68 21.26 9.17 o 21 -1 1 346.69 314.11 18.42 o 23 -1 1 94.05 162.61 27.46 o -24 0 1 145.53 208.24 47.61 o -22 0 1 104.70 85.64 25.26 o -20 0 1 4.26 37.54 14.23 o -18 0 1 1361.34 1220.18 38.35 o -16 0 1 0.57 19.93 9.03 o -14 0 1 1.39 15.66 6.61 o -12 0 1 1.19 18.67 10.05 o -10 0 1 279.11 305.47 11.08 o -8 0 1 110.74 122.08 3.58 o -6 0 1 107.38 106.92 2.60 o -4 0 1 11.69 16.22 2.93 o 4 0 1 11232.08 12400.44 151.35 o 6 0 1 8.53 21.24 5.89 o 8 0 1 36.77 40.38 2.65 o 10 0 1 955.83 987.13 10.91 o 12 0 1 84.19 72.08 8.89 o 14 0 1 2939.09 2963.69 46.09 o 16 0 1 374.91 347.92 19.66 o 18 0 1 1.78 8.37 18.66 o 20 0 1 356.64 326.62 14.27 o 22 0 1 182.90 205.68 27.75 o 24 0 1 44.21 64.67 29.92 o -23 1 1 52.77 46.28 30.05 o -21 1 1 60.87 78.61 25.22 o -19 1 1 547.23 549.30 32.90 o -17 1 1 765.31 755.04 32.85 o -15 1 1 1801.12 1632.49 45.68 o -13 1 1 4629.55 4545.49 76.79 o -11 1 1 2574.47 2520.40 37.10 o -9 1 1 3925.83 3915.01 49.46 o -7 1 1 1142.11 1232.11 14.12 o -5 1 1 28824.73 31824.13 797.79 o -3 1 1 37690.66 41275.38 1013.56 o -1 1 1 34753.04 34982.32 789.86 o 1 1 1 2058.17 2147.56 18.36 o 3 1 1 29451.28 34215.64 763.36 o 5 1 1 1602.41 1457.06 13.39 o 7 1 1 4245.81 4528.57 62.54 o 9 1 1 1876.76 1840.59 35.59 o 11 1 1 5555.68 5803.84 98.78 o 13 1 1 1703.54 1605.08 29.10 o 15 1 1 551.86 502.47 16.40 o 17 1 1 55.81 65.22 21.43 o 19 1 1 26.10 25.67 23.10 o 21 1 1 355.13 358.73 33.73 o 23 1 1 89.04 185.00 33.52 o 25 1 1 98.55 167.68 57.68 o -24 2 1 217.45 189.92 42.76 o -22 2 1 17.84 75.13 31.39 o -20 2 1 318.35 358.07 35.31 o -18 2 1 144.82 170.53 32.68 o -16 2 1 659.32 584.25 35.25 o -14 2 1 905.00 915.48 20.88 o -12 2 1 1611.14 1569.04 30.77 o -10 2 1 128.90 129.28 9.12 o -8 2 1 1329.70 1362.46 40.80 o -6 2 1 780.78 810.21 19.60 o -4 2 1 1795.92 2068.47 28.72 o -2 2 1 1401.68 1416.16 16.77 o 0 2 1 748.21 791.95 10.41 o 2 2 1 109.46 103.32 6.15 o 4 2 1 2327.77 2420.61 24.55 o 6 2 1 1394.96 1376.73 17.07 o 8 2 1 1543.53 1721.37 35.65 o 10 2 1 82.88 85.19 14.22 o 12 2 1 983.30 905.66 22.63 o 14 2 1 451.58 444.24 27.92 o 16 2 1 1887.24 1841.44 37.48 o 18 2 1 525.60 492.08 20.29 o 20 2 1 351.19 315.76 35.98 o 22 2 1 2.84 -13.57 32.73 o 24 2 1 2.37 -26.33 38.39 o -23 3 1 59.34 56.19 63.70 o -21 3 1 74.20 72.74 18.29 o -19 3 1 632.03 650.35 24.84 o -17 3 1 132.98 121.95 39.48 o -15 3 1 8060.58 8013.30 179.81 o -13 3 1 501.48 469.58 22.53 o -11 3 1 1437.17 1405.65 32.57 o -9 3 1 991.61 932.39 21.78 o -7 3 1 948.24 930.40 25.54 o -5 3 1 183.13 239.86 15.82 o -3 3 1 9460.52 9480.85 195.67 o -1 3 1 1047.92 1048.11 33.69 o 1 3 1 334.29 370.28 21.13 o 3 3 1 1610.57 1540.20 57.41 o 5 3 1 2719.14 2784.09 79.38 o 7 3 1 158.15 201.28 16.76 o 9 3 1 514.54 451.38 16.02 o 11 3 1 207.12 199.88 13.93 o 13 3 1 3632.01 3438.73 65.55 o 15 3 1 1157.72 1072.39 38.30 o 17 3 1 995.56 907.32 38.77 o 19 3 1 343.13 342.35 45.83 o 21 3 1 23.76 55.45 76.48 o 23 3 1 39.77 46.52 43.62 o -22 4 1 56.69 134.36 44.34 o -20 4 1 264.42 274.51 58.29 o -18 4 1 572.09 579.91 25.28 o -16 4 1 34.87 24.40 19.55 o -14 4 1 18.32 45.42 20.91 o -12 4 1 794.45 742.51 25.49 o -10 4 1 188.77 208.04 41.89 o -8 4 1 776.90 762.24 30.06 o -6 4 1 621.57 582.10 48.65 o -4 4 1 4613.98 4372.47 87.79 o -2 4 1 918.24 902.26 30.86 o 0 4 1 1381.65 1303.20 32.86 o 2 4 1 3467.93 3494.92 121.28 o 4 4 1 1038.38 981.21 28.28 o 6 4 1 242.81 246.32 38.50 o 8 4 1 2069.09 1885.64 46.19 o 10 4 1 198.11 230.23 18.17 o 12 4 1 656.04 607.60 25.04 o 14 4 1 726.35 668.08 41.42 o 16 4 1 10.51 43.45 22.62 o 18 4 1 511.68 495.88 27.20 o 20 4 1 59.25 72.31 33.15 o 22 4 1 251.44 297.89 85.25 o -19 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