#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240639.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_2240639 _cell_angle_alpha 90.000 _cell_angle_beta 91.780 _cell_angle_gamma 90.000 _cell_length_a 14.8343 _cell_length_b 8.4771 _cell_length_c 21.8112 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 1.1200 _cod_data_source_file sj5456OZTFsup2.hkl _cod_data_source_block OZTF #BEGIN Tags that were not found in dictionaries: _shelx_title ' oztf via SHELXD P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.25 _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+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 -7 0 79.55 35.80 32.57 o 2 -7 0 51.61 34.21 28.33 o 3 -7 0 54.16 27.46 24.39 o 4 -7 0 132.43 391.90 83.25 o 5 -7 0 90.72 105.82 42.63 o 0 -6 0 120.72 244.71 45.08 o 1 -6 0 137.23 167.67 19.97 o 2 -6 0 95.89 133.41 19.72 o 3 -6 0 33.67 7.21 11.46 o 4 -6 0 5.11 11.25 16.47 o 5 -6 0 257.14 298.01 61.05 o 6 -6 0 19.89 12.07 26.47 o 7 -6 0 60.05 8.52 31.25 o 8 -6 0 10.12 19.16 27.73 o 1 -5 0 212.88 207.21 11.48 o 2 -5 0 1428.27 2025.94 77.00 o 3 -5 0 36.50 46.71 8.54 o 4 -5 0 187.05 224.59 14.14 o 5 -5 0 77.68 74.90 19.07 o 6 -5 0 40.10 49.88 18.05 o 7 -5 0 7.63 1.85 13.23 o 8 -5 0 325.72 613.60 85.23 o 9 -5 0 52.48 3.69 38.39 o 0 -4 0 1661.95 1672.30 83.78 o 1 -4 0 390.76 538.07 18.20 o 2 -4 0 912.77 876.04 45.22 o 3 -4 0 3.64 1.05 4.15 o 4 -4 0 260.15 333.92 21.02 o 5 -4 0 712.36 809.45 58.01 o 6 -4 0 111.33 105.98 13.89 o 7 -4 0 111.97 129.99 25.01 o 8 -4 0 316.06 404.85 43.14 o 9 -4 0 24.45 52.18 41.58 o 10 -4 0 6.34 -21.20 21.20 o 11 -4 0 38.59 28.80 22.39 o 1 -3 0 777.73 840.27 22.99 o 2 -3 0 2769.53 2461.55 66.47 o 3 -3 0 464.75 491.05 19.22 o 4 -3 0 349.90 404.10 36.99 o 5 -3 0 346.67 251.87 17.23 o 6 -3 0 1402.20 1397.08 90.60 o 7 -3 0 45.23 39.70 9.13 o 8 -3 0 625.44 960.69 74.34 o 9 -3 0 4.02 0.43 12.31 o 10 -3 0 60.55 59.65 30.97 o 11 -3 0 18.78 -11.24 29.01 o 12 -3 0 14.92 37.36 21.57 o 0 -2 0 15051.07 18587.20 1086.66 o 1 -2 0 219.53 276.38 15.58 o 2 -2 0 4512.37 4273.26 127.48 o 3 -2 0 1390.33 998.14 26.03 o 4 -2 0 955.67 763.21 27.37 o 5 -2 0 118.94 127.21 9.08 o 6 -2 0 1150.44 1090.63 50.60 o 7 -2 0 823.73 917.34 52.46 o 8 -2 0 223.12 237.28 19.78 o 9 -2 0 15.50 15.58 7.40 o 10 -2 0 48.38 68.46 17.86 o 11 -2 0 20.42 30.33 40.98 o 12 -2 0 67.83 74.84 33.61 o 2 -1 0 7000.88 7567.54 232.06 o 3 -1 0 13391.71 16307.13 730.37 o 4 -1 0 3465.53 3252.43 108.28 o 5 -1 0 1200.21 1146.09 42.87 o 6 -1 0 622.20 636.88 31.86 o 7 -1 0 331.78 270.18 17.46 o 8 -1 0 111.38 104.69 11.20 o 9 -1 0 51.06 39.33 8.54 o 10 -1 0 48.46 49.02 16.92 o 11 -1 0 4.53 -2.40 14.21 o 12 -1 0 19.28 49.18 28.84 o 13 -1 0 89.35 190.65 33.80 o 3 0 0 5068.99 4420.25 159.37 o 4 0 0 11472.83 11168.94 521.51 o 5 0 0 799.33 563.95 28.00 o 6 0 0 17.76 19.81 6.76 o 7 0 0 1081.92 1112.71 62.27 o 8 0 0 210.15 238.43 16.90 o 9 0 0 0.08 5.29 9.47 o 10 0 0 16.74 17.51 12.22 o 11 0 0 267.15 313.34 59.83 o 12 0 0 114.78 44.23 43.74 o 13 0 0 102.65 132.24 54.95 o 2 1 0 7111.92 7763.76 284.22 o 3 1 0 13613.97 16628.68 829.01 o 4 1 0 3536.68 3244.48 120.98 o 5 1 0 1269.35 1217.50 50.58 o 6 1 0 659.86 644.82 37.04 o 7 1 0 342.30 319.41 21.39 o 8 1 0 111.28 104.17 15.95 o 9 1 0 52.68 53.38 9.93 o 10 1 0 47.13 54.62 17.25 o 11 1 0 3.87 24.12 28.93 o 12 1 0 16.59 38.18 31.42 o 13 1 0 94.03 164.43 71.84 o 0 2 0 14993.38 18894.55 2897.72 o 1 2 0 203.11 270.14 19.90 o 2 2 0 4426.29 4284.96 202.02 o 3 2 0 1361.63 1004.09 42.98 o 4 2 0 907.97 739.95 38.85 o 5 2 0 110.42 117.37 10.05 o 6 2 0 1122.41 1038.27 61.33 o 7 2 0 781.59 948.69 66.69 o 8 2 0 246.01 300.20 24.82 o 9 2 0 19.91 26.23 12.61 o 10 2 0 52.62 133.97 28.82 o 11 2 0 22.14 38.09 26.96 o 12 2 0 69.07 101.80 36.40 o 1 3 0 774.52 837.49 48.41 o 2 3 0 2776.02 2530.03 142.19 o 3 3 0 477.55 508.28 29.14 o 4 3 0 386.85 383.33 34.25 o 5 3 0 358.58 230.16 28.66 o 6 3 0 1387.81 1563.11 136.51 o 7 3 0 40.17 57.77 12.83 o 8 3 0 617.35 984.29 149.29 o 9 3 0 4.84 12.45 16.67 o 10 3 0 63.11 82.56 29.87 o 11 3 0 18.11 19.26 26.54 o 12 3 0 14.68 29.38 31.30 o 0 4 0 1728.33 1986.36 228.98 o 1 4 0 363.47 494.02 85.41 o 2 4 0 913.05 837.75 134.57 o 3 4 0 6.22 4.57 9.52 o 4 4 0 282.15 283.37 40.79 o 5 4 0 706.86 753.40 102.12 o 6 4 0 106.22 77.50 21.64 o 7 4 0 98.70 103.69 29.81 o 8 4 0 324.89 408.17 65.44 o 9 4 0 24.58 16.39 27.05 o 10 4 0 5.01 9.42 30.46 o 11 4 0 42.35 44.93 40.68 o 3 5 0 45.80 53.20 27.52 o 4 5 0 199.65 213.13 57.29 o 5 5 0 73.22 57.91 33.36 o 6 5 0 44.60 34.55 33.70 o 7 5 0 8.02 2.16 23.67 o 8 5 0 318.92 723.15 106.73 o 9 5 0 49.21 -0.46 27.58 o 5 6 0 257.64 355.48 81.68 o 6 6 0 20.27 2.45 54.39 o 7 6 0 61.33 3.99 39.70 o 8 6 0 10.25 -11.45 41.50 o -5 -7 1 50.09 31.85 32.53 o -4 -7 1 11.55 8.25 17.47 o -3 -7 1 190.79 150.87 45.52 o -2 -7 1 8.26 6.42 13.14 o -1 -7 1 60.05 21.05 17.00 o 0 -7 1 9.22 0.51 13.90 o 1 -7 1 3.83 2.66 18.30 o 2 -7 1 117.39 54.72 39.72 o 3 -7 1 98.36 46.78 47.74 o 4 -7 1 153.34 107.13 115.12 o -8 -6 1 12.54 -9.99 23.53 o -7 -6 1 7.28 10.09 15.92 o -6 -6 1 24.97 24.64 16.51 o -5 -6 1 18.52 36.93 19.31 o -4 -6 1 209.88 361.71 46.29 o -3 -6 1 225.53 143.76 46.90 o -2 -6 1 128.37 85.50 16.27 o -1 -6 1 33.26 23.48 9.15 o 0 -6 1 21.42 23.93 9.75 o 1 -6 1 53.55 62.40 11.39 o 2 -6 1 41.11 57.32 12.16 o 3 -6 1 82.71 85.71 22.35 o 4 -6 1 57.02 55.10 27.32 o 5 -6 1 77.45 72.06 34.25 o 6 -6 1 11.73 27.39 28.21 o 7 -6 1 74.51 103.88 88.10 o 8 -6 1 16.51 10.97 25.34 o -9 -5 1 10.68 -5.76 15.16 o -8 -5 1 77.68 -2.99 32.89 o -7 -5 1 55.71 -3.50 15.52 o -6 -5 1 23.97 48.33 23.17 o -5 -5 1 442.00 550.59 64.36 o -4 -5 1 51.95 53.83 12.78 o -3 -5 1 96.00 64.26 11.15 o -2 -5 1 45.39 38.35 6.85 o -1 -5 1 284.34 349.69 19.70 o 0 -5 1 42.07 42.07 7.12 o 1 -5 1 523.17 617.91 37.76 o 2 -5 1 182.41 235.08 16.31 o 3 -5 1 544.86 608.63 27.09 o 4 -5 1 142.86 228.40 20.17 o 5 -5 1 168.15 159.79 28.34 o 6 -5 1 222.29 245.01 30.08 o 7 -5 1 40.67 1.40 29.53 o 8 -5 1 52.40 6.84 29.60 o 9 -5 1 28.91 -1.52 28.28 o -11 -4 1 41.62 39.24 26.17 o -10 -4 1 34.12 52.90 30.03 o -9 -4 1 322.88 501.89 54.64 o -8 -4 1 145.00 205.29 29.32 o -7 -4 1 68.27 48.43 17.76 o -6 -4 1 307.55 353.02 32.84 o -5 -4 1 6.29 0.43 5.70 o -4 -4 1 17.62 14.52 4.78 o -3 -4 1 394.42 363.98 20.12 o -2 -4 1 3242.34 3427.67 111.35 o -1 -4 1 1606.95 1760.83 50.91 o 0 -4 1 179.50 176.72 11.48 o 1 -4 1 16.07 15.62 5.46 o 2 -4 1 577.07 498.76 20.92 o 3 -4 1 124.98 117.31 17.04 o 4 -4 1 403.33 410.03 24.17 o 5 -4 1 259.90 344.88 21.95 o 6 -4 1 159.11 178.20 15.97 o 7 -4 1 1129.52 1619.59 153.95 o 8 -4 1 1.26 -3.01 11.39 o 9 -4 1 66.72 44.13 34.98 o 10 -4 1 9.94 38.71 61.43 o 11 -4 1 44.32 101.13 30.37 o -12 -3 1 22.19 19.49 31.18 o -11 -3 1 54.43 28.84 44.61 o -10 -3 1 22.29 25.05 21.14 o -9 -3 1 77.74 66.52 17.39 o -8 -3 1 686.36 788.21 48.74 o -7 -3 1 148.15 193.32 14.39 o -6 -3 1 305.17 243.69 18.32 o -5 -3 1 14.64 16.41 5.74 o -4 -3 1 282.62 302.77 28.55 o -3 -3 1 3816.52 3645.50 132.77 o -2 -3 1 1140.38 833.02 22.66 o -1 -3 1 1145.31 1092.32 28.84 o 0 -3 1 1661.83 1418.16 49.20 o 1 -3 1 1861.88 1571.46 42.88 o 2 -3 1 1473.64 1550.16 40.66 o 3 -3 1 2520.70 2299.06 74.50 o 4 -3 1 221.47 148.97 17.09 o 5 -3 1 83.74 100.03 11.65 o 6 -3 1 245.25 248.93 17.59 o 7 -3 1 192.16 260.13 18.46 o 8 -3 1 38.33 51.41 12.28 o 9 -3 1 122.56 153.86 24.49 o 10 -3 1 30.25 7.35 41.89 o 11 -3 1 8.21 23.56 17.94 o 12 -3 1 68.42 112.31 81.20 o -12 -2 1 131.87 198.35 42.31 o -11 -2 1 134.75 84.15 47.68 o -10 -2 1 15.21 10.80 12.49 o -9 -2 1 125.22 119.23 15.73 o -8 -2 1 200.28 192.52 17.00 o -7 -2 1 544.49 526.29 41.54 o -6 -2 1 300.09 297.10 19.16 o -5 -2 1 96.28 91.21 8.24 o -4 -2 1 1820.05 1385.05 45.19 o -3 -2 1 5682.04 6098.13 227.75 o -2 -2 1 382.40 461.59 44.93 o -1 -2 1 9404.14 10706.57 419.38 o 0 -2 1 11339.49 12458.36 483.35 o 1 -2 1 6845.68 6482.55 223.71 o 2 -2 1 7659.14 8320.08 305.77 o 3 -2 1 1746.95 1696.43 54.08 o 4 -2 1 954.28 913.91 29.41 o 5 -2 1 4163.06 4239.80 151.54 o 6 -2 1 313.91 378.14 20.17 o 7 -2 1 1395.56 1809.59 86.09 o 8 -2 1 547.86 647.06 37.43 o 9 -2 1 503.91 573.75 40.68 o 10 -2 1 7.53 12.30 10.41 o 11 -2 1 105.28 133.33 28.55 o 12 -2 1 89.41 115.54 32.58 o -13 -1 1 47.44 10.90 33.29 o -12 -1 1 72.41 69.38 31.77 o -11 -1 1 24.68 9.32 15.41 o -10 -1 1 35.79 42.93 14.84 o -9 -1 1 278.67 314.32 25.26 o -8 -1 1 445.04 419.68 24.18 o -7 -1 1 274.28 301.01 27.52 o -6 -1 1 366.25 398.45 21.83 o -5 -1 1 815.04 792.12 27.34 o -4 -1 1 1143.79 884.96 31.61 o -3 -1 1 6915.50 5952.45 206.53 o -2 -1 1 6416.90 6550.67 225.44 o 2 -1 1 3087.42 2904.05 76.34 o 3 -1 1 12088.66 13834.11 614.69 o 4 -1 1 2454.35 1772.42 58.95 o 5 -1 1 2797.55 2491.72 88.81 o 6 -1 1 231.83 289.52 20.60 o 7 -1 1 1543.91 1781.07 69.16 o 8 -1 1 576.62 684.80 32.44 o 9 -1 1 105.72 95.37 11.92 o 10 -1 1 44.04 44.39 19.18 o 11 -1 1 7.15 9.60 12.88 o 12 -1 1 45.83 65.24 30.00 o 13 -1 1 14.89 25.66 29.85 o -13 0 1 1.96 8.85 19.68 o -12 0 1 16.78 11.19 22.22 o -11 0 1 324.23 406.12 111.72 o -10 0 1 0.18 7.06 10.27 o -9 0 1 13.43 12.76 11.47 o -8 0 1 326.40 396.11 29.16 o -7 0 1 124.43 117.41 14.40 o -6 0 1 7701.01 8860.82 416.08 o -5 0 1 431.75 457.85 20.14 o -4 0 1 8283.53 8149.01 343.33 o -3 0 1 398.42 365.36 16.32 o 3 0 1 1489.01 1432.39 71.97 o 4 0 1 4068.58 4574.01 180.18 o 5 0 1 1959.22 1861.86 69.87 o 6 0 1 415.83 359.92 34.57 o 7 0 1 12.39 10.88 6.29 o 8 0 1 747.40 1006.62 51.67 o 9 0 1 715.08 840.69 48.51 o 10 0 1 86.97 117.69 18.80 o 11 0 1 1.06 2.63 13.40 o 12 0 1 1.49 -21.54 21.54 o 13 0 1 10.93 0.81 34.60 o -13 1 1 51.45 58.65 28.97 o -12 1 1 77.56 139.59 69.86 o -11 1 1 26.57 8.16 22.13 o -10 1 1 37.88 19.70 15.38 o -9 1 1 269.38 339.99 32.53 o -8 1 1 442.95 406.20 30.12 o -7 1 1 290.25 337.94 34.07 o -6 1 1 366.83 424.35 37.75 o -5 1 1 770.79 712.92 33.59 o -4 1 1 1164.90 915.69 42.66 o -3 1 1 6816.45 5759.43 209.37 o -2 1 1 6586.03 6553.27 204.79 o 2 1 1 2995.72 2865.71 80.65 o 3 1 1 11929.80 13643.10 604.23 o 4 1 1 2413.11 1663.15 61.82 o 5 1 1 2706.09 2342.13 110.74 o 6 1 1 257.47 293.68 18.78 o 7 1 1 1481.81 1572.87 96.00 o 8 1 1 548.51 701.91 36.20 o 9 1 1 99.27 99.97 13.84 o 10 1 1 46.21 45.96 17.90 o 11 1 1 5.94 11.70 23.38 o 12 1 1 44.20 43.33 29.66 o 13 1 1 17.28 26.05 32.62 o -12 2 1 133.22 184.49 53.31 o -11 2 1 137.82 159.51 55.11 o -10 2 1 16.83 17.46 15.58 o -9 2 1 119.86 143.51 20.00 o -8 2 1 179.34 212.99 22.36 o -7 2 1 500.46 495.74 34.74 o -6 2 1 272.95 288.65 25.35 o -5 2 1 90.37 89.75 12.99 o -4 2 1 1859.16 1365.09 69.92 o -3 2 1 5850.08 6224.09 293.75 o -2 2 1 392.97 500.39 53.50 o -1 2 1 9436.57 10444.57 569.76 o 0 2 1 11504.03 12367.34 711.83 o 1 2 1 7006.14 6576.34 280.46 o 2 2 1 7680.90 8423.61 405.97 o 3 2 1 1782.24 1768.24 59.25 o 4 2 1 929.40 908.55 30.80 o 5 2 1 4183.14 4278.84 173.61 o 6 2 1 304.47 322.89 39.73 o 7 2 1 1417.14 1726.57 118.46 o 8 2 1 588.79 709.75 40.60 o 9 2 1 527.96 675.37 52.71 o 10 2 1 10.86 19.25 25.97 o 11 2 1 101.20 117.14 38.45 o 12 2 1 83.98 104.73 45.58 o -12 3 1 23.46 28.69 32.00 o -11 3 1 55.93 55.56 28.27 o -10 3 1 20.28 -36.47 37.97 o -9 3 1 76.45 74.25 24.85 o -8 3 1 676.44 708.03 80.01 o -7 3 1 155.41 204.77 19.77 o -6 3 1 324.41 311.45 26.64 o -5 3 1 27.59 36.05 6.43 o -4 3 1 238.26 282.13 38.93 o -3 3 1 3729.65 3478.62 189.38 o -2 3 1 1148.29 843.36 42.51 o -1 3 1 1136.73 1025.76 57.75 o 0 3 1 1658.12 1341.06 50.62 o 1 3 1 1885.86 1441.60 60.66 o 2 3 1 1477.67 1378.21 71.13 o 3 3 1 2496.44 2131.54 100.67 o 4 3 1 210.51 171.59 22.41 o 5 3 1 97.27 106.75 19.38 o 6 3 1 269.57 236.72 21.19 o 7 3 1 167.14 237.71 29.21 o 8 3 1 46.35 41.35 14.46 o 9 3 1 125.20 179.11 32.36 o 10 3 1 31.77 58.52 29.03 o 11 3 1 8.55 75.43 49.58 o 12 3 1 69.39 65.13 66.52 o -11 4 1 43.63 1.13 29.97 o -10 4 1 30.07 -3.67 32.13 o -9 4 1 310.84 561.26 97.47 o -8 4 1 149.66 141.72 71.96 o -7 4 1 60.65 70.06 25.95 o -6 4 1 287.54 420.02 61.12 o -5 4 1 4.87 -2.00 11.07 o -4 4 1 21.44 24.05 12.93 o -3 4 1 429.56 391.97 47.18 o -2 4 1 3186.72 2964.92 254.36 o -1 4 1 1565.94 1341.24 113.02 o 0 4 1 159.96 139.23 50.82 o 1 4 1 9.84 17.17 26.27 o 2 4 1 612.59 572.29 54.57 o 3 4 1 115.06 115.46 23.41 o 4 4 1 371.29 352.65 37.20 o 5 4 1 273.59 342.16 28.53 o 6 4 1 161.06 162.81 35.82 o 7 4 1 1137.29 1858.51 246.62 o 8 4 1 0.72 4.87 14.35 o 9 4 1 62.89 42.51 35.03 o 10 4 1 9.83 0.63 34.25 o 11 4 1 42.62 39.22 34.29 o -9 5 1 12.02 -4.23 34.11 o -8 5 1 83.01 1.08 31.21 o -7 5 1 59.29 -3.73 25.30 o -6 5 1 22.32 17.76 31.85 o -5 5 1 432.44 461.44 68.27 o -4 5 1 46.42 29.57 49.51 o -3 5 1 106.19 88.11 43.34 o -2 5 1 53.45 48.09 21.59 o 1 5 1 524.10 724.73 92.43 o 2 5 1 198.58 278.07 68.59 o 3 5 1 573.66 577.07 71.73 o 4 5 1 139.88 186.35 39.40 o 5 5 1 160.55 179.89 55.28 o 6 5 1 227.13 383.63 65.64 o 7 5 1 41.92 -2.76 36.68 o 8 5 1 55.93 -0.85 27.23 o 9 5 1 31.65 1.61 27.60 o -8 6 1 12.46 -2.76 65.83 o -7 6 1 7.18 4.39 38.02 o -6 6 1 24.55 -4.60 36.19 o -5 6 1 17.70 36.50 54.18 o -4 6 1 210.55 272.43 65.59 o 6 6 1 11.96 0.31 38.23 o 7 6 1 73.17 -4.20 81.88 o 8 6 1 16.26 -2.96 65.42 o -4 -7 2 75.58 49.27 21.39 o -3 -7 2 26.03 16.47 24.43 o -2 -7 2 6.73 1.75 17.20 o -1 -7 2 139.96 257.90 99.80 o 0 -7 2 29.12 -2.04 17.84 o 1 -7 2 187.83 358.92 64.84 o 2 -7 2 42.65 8.27 13.93 o 3 -7 2 90.57 3.38 13.56 o 4 -7 2 23.74 0.62 40.12 o -7 -6 2 46.72 70.32 26.52 o -6 -6 2 231.10 300.34 116.81 o -5 -6 2 0.23 -18.57 20.86 o -4 -6 2 21.82 19.78 17.31 o -3 -6 2 8.20 19.08 17.84 o -2 -6 2 26.48 18.70 10.16 o -1 -6 2 27.49 25.99 9.36 o 0 -6 2 268.26 349.64 45.85 o 1 -6 2 30.90 27.79 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