#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019726.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_2019726 _cell_angle_alpha 90.000 _cell_angle_beta 96.823 _cell_angle_gamma 90.000 _cell_length_a 7.2649 _cell_length_b 10.6796 _cell_length_c 17.4288 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file dt3027cl_2372sup2.hkl _cod_data_source_block cl_2372 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CL_2372 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.10 _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+1/2' '-x, -y, -z' '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 2237.30 2337.80 31.53 o 3 0 0 1691.48 1637.38 26.76 o 4 0 0 350.64 321.69 15.99 o 5 0 0 977.31 911.61 44.43 o 6 0 0 482.39 438.72 32.42 o 7 0 0 262.68 261.73 27.22 o 8 0 0 5.22 10.12 8.42 o 1 1 0 7.28 6.72 0.87 o 2 1 0 633.01 660.99 14.31 o 3 1 0 354.55 346.39 7.20 o 4 1 0 26.06 26.78 2.01 o 5 1 0 166.17 167.42 9.59 o 6 1 0 25.67 22.07 8.36 o 7 1 0 217.31 222.57 17.97 o 8 1 0 34.28 24.26 6.84 o 0 2 0 11120.69 10680.80 230.43 o 1 2 0 949.53 971.16 53.16 o 2 2 0 1773.41 1676.26 25.15 o 3 2 0 1305.27 1353.91 23.79 o 4 2 0 2753.13 2828.91 41.69 o 5 2 0 609.04 662.88 18.12 o 6 2 0 216.84 203.38 9.28 o 7 2 0 279.83 261.62 26.63 o 8 2 0 189.24 168.97 24.23 o 1 3 0 1752.37 1710.17 36.52 o 2 3 0 142.10 146.77 5.90 o 3 3 0 354.17 341.07 10.25 o 4 3 0 179.49 178.27 8.03 o 5 3 0 5.60 4.45 1.77 o 6 3 0 31.70 34.43 4.67 o 7 3 0 49.47 60.27 14.45 o 8 3 0 52.64 44.35 13.88 o 0 4 0 1583.35 1905.66 52.84 o 1 4 0 1869.90 1854.99 38.98 o 2 4 0 492.92 428.75 25.47 o 3 4 0 1091.68 1101.92 22.15 o 4 4 0 772.08 729.18 17.84 o 5 4 0 46.14 36.72 2.74 o 6 4 0 14.19 7.62 3.07 o 7 4 0 28.21 57.07 13.62 o 8 4 0 17.69 26.15 13.17 o 1 5 0 204.42 230.41 9.28 o 2 5 0 93.65 88.10 11.48 o 3 5 0 332.73 320.99 9.40 o 4 5 0 303.95 308.44 19.15 o 5 5 0 13.34 14.29 2.92 o 6 5 0 56.25 63.64 7.25 o 7 5 0 19.62 16.37 10.22 o 0 6 0 1861.76 2022.55 60.91 o 1 6 0 741.38 744.12 20.90 o 2 6 0 1769.93 1950.48 70.15 o 3 6 0 864.73 866.79 30.41 o 4 6 0 784.28 781.31 28.84 o 5 6 0 769.74 761.92 23.49 o 6 6 0 210.24 222.93 14.47 o 7 6 0 1.47 10.35 7.11 o 1 7 0 236.26 236.58 20.26 o 2 7 0 272.65 291.92 24.33 o 3 7 0 285.90 309.46 18.39 o 4 7 0 294.40 301.75 18.31 o 5 7 0 58.81 50.75 6.02 o 6 7 0 21.13 15.04 4.49 o 7 7 0 11.28 27.49 11.95 o 0 8 0 1280.87 1295.66 48.57 o 1 8 0 1736.81 1650.45 107.12 o 2 8 0 1248.53 1284.99 58.02 o 3 8 0 1314.23 1383.57 44.99 o 4 8 0 58.45 41.09 6.49 o 5 8 0 54.15 48.48 9.13 o 6 8 0 372.12 395.55 26.32 o 1 9 0 565.42 611.47 22.71 o 2 9 0 444.68 482.28 25.43 o 3 9 0 67.64 60.45 8.84 o 4 9 0 46.67 42.79 8.36 o 5 9 0 235.54 262.62 21.67 o 6 9 0 31.81 21.84 10.72 o 0 10 0 867.25 958.08 43.86 o 1 10 0 297.51 327.69 26.61 o 2 10 0 659.82 691.68 32.22 o 3 10 0 25.25 24.17 8.04 o 4 10 0 96.37 80.30 9.24 o 5 10 0 339.46 400.39 28.08 o 1 11 0 362.39 340.37 19.09 o 2 11 0 2.64 0.00 3.68 o 3 11 0 1.77 0.00 4.34 o 4 11 0 3.83 0.00 4.61 o 0 12 0 104.38 162.37 25.85 o 1 12 0 250.19 268.73 23.98 o 2 12 0 370.25 395.08 28.99 o -8 1 1 103.13 114.48 22.69 o -7 1 1 223.95 215.71 17.91 o -6 1 1 246.33 260.38 17.85 o -5 1 1 808.73 790.05 14.11 o -4 1 1 1380.44 1376.38 23.14 o -3 1 1 1758.65 1801.67 24.57 o -2 1 1 28.60 31.06 2.15 o -1 1 1 6341.14 6161.87 69.69 o 1 1 1 10215.61 9449.63 130.71 o 2 1 1 1077.71 1065.30 10.22 o 3 1 1 115.79 111.33 3.22 o 4 1 1 579.83 564.37 12.32 o 5 1 1 244.43 230.19 6.31 o 6 1 1 450.94 484.09 20.17 o 7 1 1 226.53 217.38 19.58 o 8 1 1 299.58 342.28 24.04 o -8 2 1 8.95 0.00 7.29 o -7 2 1 103.82 107.32 17.83 o -6 2 1 262.93 265.30 14.59 o -5 2 1 612.58 666.08 15.04 o -4 2 1 1.70 2.51 1.15 o -3 2 1 2231.02 2300.47 38.67 o -2 2 1 9229.59 9368.24 107.85 o -1 2 1 77.70 77.14 5.20 o 0 2 1 2696.25 2673.55 46.91 o 1 2 1 443.53 450.32 13.33 o 2 2 1 254.35 248.29 5.36 o 3 2 1 263.41 264.88 7.97 o 4 2 1 376.44 389.80 12.85 o 5 2 1 275.24 279.90 9.37 o 6 2 1 18.65 8.90 3.87 o 7 2 1 1.76 0.00 8.54 o 8 2 1 109.81 100.70 18.37 o -8 3 1 34.00 51.20 14.53 o -7 3 1 35.86 40.07 10.62 o -6 3 1 36.04 36.95 5.66 o -5 3 1 141.77 126.76 8.43 o -4 3 1 1027.23 985.65 18.36 o -3 3 1 1590.33 1524.45 29.33 o -2 3 1 307.32 286.72 13.57 o -1 3 1 56.98 60.85 5.06 o 0 3 1 9859.51 9694.68 150.38 o 1 3 1 140.25 145.03 13.10 o 2 3 1 360.59 341.23 15.78 o 3 3 1 1179.56 1176.80 22.66 o 4 3 1 3129.55 3159.99 65.12 o 5 3 1 1129.96 1171.11 39.32 o 6 3 1 27.97 28.07 4.35 o 7 3 1 4.63 0.53 4.06 o 8 3 1 5.25 19.83 9.55 o -8 4 1 7.19 0.00 10.54 o -7 4 1 54.14 50.19 13.17 o -6 4 1 61.68 59.14 8.38 o -5 4 1 181.64 165.36 5.65 o -4 4 1 22.56 18.55 2.23 o -3 4 1 111.37 148.54 8.58 o -2 4 1 1738.13 1895.53 63.88 o -1 4 1 787.72 786.68 22.55 o 0 4 1 4907.81 5075.06 119.06 o 1 4 1 801.00 819.51 33.56 o 2 4 1 44.80 45.23 10.70 o 3 4 1 43.39 47.62 15.14 o 4 4 1 241.58 247.19 12.28 o 5 4 1 113.69 117.75 6.58 o 6 4 1 3.69 0.24 2.68 o 7 4 1 200.97 217.52 26.51 o 8 4 1 44.64 49.06 14.54 o -7 5 1 236.73 215.89 26.64 o -6 5 1 208.33 202.26 14.80 o -5 5 1 426.96 473.17 16.12 o -4 5 1 1031.86 1018.18 20.96 o -3 5 1 1309.29 1278.94 64.42 o -2 5 1 5827.12 6032.03 157.60 o -1 5 1 1038.86 953.02 35.75 o 0 5 1 1441.98 1357.40 34.58 o 1 5 1 2549.57 2698.89 49.91 o 2 5 1 1968.32 1951.87 48.13 o 3 5 1 5191.45 5368.60 101.70 o 4 5 1 969.59 987.40 30.81 o 5 5 1 131.58 113.99 8.83 o 6 5 1 130.40 141.07 10.89 o 7 5 1 426.14 459.27 29.02 o -7 6 1 1.18 4.09 5.98 o -6 6 1 14.95 9.03 3.83 o -5 6 1 94.43 82.69 7.02 o -4 6 1 9.01 8.27 1.82 o -3 6 1 307.02 222.06 59.44 o -2 6 1 1.06 1.01 3.31 o -1 6 1 851.32 952.72 25.62 o 0 6 1 751.90 879.90 24.20 o 1 6 1 155.86 157.62 7.94 o 2 6 1 15.00 24.70 6.25 o 3 6 1 222.22 229.54 27.25 o 4 6 1 4.85 0.00 3.04 o 5 6 1 193.71 189.36 12.97 o 6 6 1 72.67 72.73 8.26 o 7 6 1 52.07 51.57 10.65 o -7 7 1 16.55 18.31 10.37 o -6 7 1 226.18 236.77 24.27 o -5 7 1 189.82 163.06 11.07 o -4 7 1 382.57 374.50 17.61 o -3 7 1 1849.84 1968.03 78.34 o -2 7 1 2783.96 2757.13 55.14 o -1 7 1 3494.36 3738.44 71.66 o 0 7 1 794.31 769.02 23.62 o 1 7 1 998.62 1023.01 44.99 o 2 7 1 1145.63 1117.45 49.98 o 3 7 1 320.13 311.30 18.42 o 4 7 1 119.84 104.08 10.66 o 5 7 1 468.52 475.15 23.32 o 6 7 1 195.32 196.66 19.27 o 7 7 1 45.83 45.07 17.31 o -6 8 1 4.86 11.19 6.44 o -5 8 1 7.52 4.41 4.17 o -4 8 1 26.42 20.78 4.36 o -3 8 1 65.60 60.49 8.79 o -2 8 1 1.03 0.50 3.77 o -1 8 1 65.43 72.11 6.86 o 0 8 1 663.70 677.22 23.15 o 1 8 1 1239.93 1185.27 38.59 o 2 8 1 164.25 156.90 13.53 o 3 8 1 8.86 3.00 8.53 o 4 8 1 54.30 54.73 12.21 o 5 8 1 40.17 41.75 12.01 o 6 8 1 45.96 47.19 9.53 o -6 9 1 348.12 340.98 33.66 o -5 9 1 104.57 94.06 16.75 o -4 9 1 24.84 20.66 9.56 o -3 9 1 339.64 325.80 22.07 o -2 9 1 6.58 4.06 3.80 o -1 9 1 398.41 405.44 18.08 o 0 9 1 91.05 99.80 7.70 o 1 9 1 105.22 104.50 11.20 o 2 9 1 462.26 461.83 33.86 o 3 9 1 20.26 22.08 6.09 o 4 9 1 28.21 33.22 10.37 o 5 9 1 364.82 395.30 27.03 o -5 10 1 58.55 78.13 15.93 o -4 10 1 8.20 0.00 3.42 o -3 10 1 23.20 14.16 5.47 o -2 10 1 4.93 2.86 3.76 o -1 10 1 0.13 0.00 3.26 o 0 10 1 350.09 379.22 21.10 o 1 10 1 1099.43 1058.72 39.63 o 2 10 1 35.18 36.43 7.78 o 3 10 1 5.19 3.49 10.44 o 4 10 1 380.59 358.52 29.06 o 5 10 1 0.35 0.00 8.09 o -4 11 1 114.26 145.68 16.57 o -3 11 1 708.35 717.89 37.64 o -2 11 1 449.45 431.65 78.19 o -1 11 1 369.23 418.15 40.04 o 0 11 1 159.96 173.42 25.96 o 1 11 1 822.14 816.88 35.47 o 2 11 1 640.81 686.51 33.63 o 3 11 1 465.33 458.81 45.66 o 4 11 1 131.68 124.18 12.46 o -2 12 1 150.90 140.53 16.77 o -1 12 1 0.07 0.74 6.89 o 0 12 1 3.83 8.01 5.91 o 1 12 1 7.06 5.83 7.98 o 2 12 1 5.12 1.03 5.74 o -8 0 2 153.14 160.92 23.81 o -7 0 2 186.36 154.73 21.88 o -6 0 2 69.05 83.90 14.42 o -5 0 2 242.10 245.87 22.35 o -4 0 2 2213.85 2352.87 76.07 o -3 0 2 4676.14 4590.30 74.14 o -2 0 2 22587.35 21085.60 226.61 o -1 0 2 5292.70 5169.00 59.12 o 1 0 2 12613.48 11265.33 121.01 o 2 0 2 45.84 36.06 1.96 o 3 0 2 626.04 631.30 10.83 o 4 0 2 1736.97 1777.43 33.00 o 5 0 2 2671.93 2647.84 92.13 o 6 0 2 48.36 52.06 12.69 o 7 0 2 538.53 584.50 41.04 o 8 0 2 53.41 70.94 15.84 o -8 1 2 2.74 2.75 3.99 o -7 1 2 13.73 22.26 9.66 o -6 1 2 164.85 171.16 14.46 o -5 1 2 3.42 5.53 1.79 o -4 1 2 23.57 13.03 2.40 o -3 1 2 1100.32 1160.26 21.79 o -2 1 2 86496.47 68640.36 951.55 o -1 1 2 1.12 8.16 0.84 o 0 1 2 1124.83 938.53 15.73 o 1 1 2 90.46 140.22 4.03 o 2 1 2 570.11 523.24 7.50 o 3 1 2 1051.64 1107.06 20.69 o 4 1 2 671.87 648.31 16.30 o 5 1 2 58.24 65.62 3.95 o 6 1 2 174.66 140.41 15.21 o 7 1 2 39.23 21.33 5.73 o 8 1 2 30.40 44.32 12.22 o -8 2 2 47.09 54.54 14.30 o -7 2 2 114.64 111.43 12.84 o -6 2 2 354.46 329.35 17.18 o -5 2 2 160.00 162.46 8.60 o -4 2 2 840.67 867.13 21.30 o -3 2 2 2822.79 2763.43 41.58 o -2 2 2 2504.72 2604.32 34.66 o -1 2 2 96.07 104.97 5.06 o 0 2 2 6571.39 6339.95 224.44 o 1 2 2 4120.77 4042.63 183.17 o 2 2 2 824.82 786.11 13.76 o 3 2 2 2030.22 1942.00 25.53 o 4 2 2 2262.44 2279.12 30.96 o 5 2 2 47.78 36.65 2.78 o 6 2 2 237.95 260.72 18.20 o 7 2 2 23.85 38.70 7.83 o 8 2 2 5.05 0.00 5.47 o -8 3 2 2.45 0.00 9.70 o -7 3 2 42.24 34.50 10.32 o -6 3 2 30.59 31.91 4.92 o -5 3 2 96.23 114.39 9.23 o -4 3 2 161.72 162.53 8.28 o -3 3 2 83.43 76.91 11.54 o -2 3 2 1138.69 1260.44 26.30 o -1 3 2 1127.12 1093.89 27.08 o 0 3 2 87.39 95.43 5.50 o 1 3 2 1019.12 957.43 33.77 o 2 3 2 566.39 651.59 13.51 o 3 3 2 84.83 98.47 9.72 o 4 3 2 127.13 141.79 9.77 o 5 3 2 831.61 850.61 32.43 o 6 3 2 26.89 13.64 6.28 o 7 3 2 7.57 0.00 4.43 o 8 3 2 2.28 3.33 8.04 o -8 4 2 56.80 89.79 18.62 o -7 4 2 51.79 50.53 13.57 o -6 4 2 30.21 36.75 6.28 o -5 4 2 478.48 466.80 15.53 o -4 4 2 992.66 1013.51 28.45 o -3 4 2 372.97 399.48 18.10 o -2 4 2 1605.29 1526.56 38.65 o -1 4 2 2407.12 2281.67 43.33 o 0 4 2 631.71 637.64 21.81 o 1 4 2 1689.22 1674.28 38.96 o 2 4 2 4283.26 4103.36 167.70 o 3 4 2 802.35 759.31 62.33 o 4 4 2 4.31 4.32 6.92 o 5 4 2 987.32 972.44 26.98 o 6 4 2 469.05 493.24 26.86 o 7 4 2 15.86 4.78 6.95 o 8 4 2 404.80 394.91 36.59 o -7 5 2 3.53 9.79 8.07 o -6 5 2 9.21 4.47 3.57 o -5 5 2 4.41 2.71 2.40 o -4 5 2 67.09 76.87 6.70 o -3 5 2 128.62 145.31 12.71 o -2 5 2 1099.63 1205.42 35.32 o -1 5 2 20.71 14.67 2.49 o 0 5 2 389.69 485.86 35.16 o 1 5 2 5.12 6.80 2.50 o 2 5 2 173.28 221.79 13.01 o 3 5 2 1377.65 1475.96 39.89 o 4 5 2 231.60 241.31 13.86 o 5 5 2 86.65 100.55 8.26 o 6 5 2 25.75 18.10 6.09 o 7 5 2 0.96 0.00 5.74 o -7 6 2 217.61 248.35 29.25 o -6 6 2 565.95 535.25 34.48 o -5 6 2 1002.30 1027.11 32.18 o -4 6 2 665.39 697.29 19.93 o -3 6 2 860.16 896.65 32.87 o -2 6 2 3125.21 3158.81 70.39 o -1 6 2 1916.37 1873.06 46.64 o 0 6 2 2250.35 2307.72 52.76 o 1 6 2 250.65 211.59 13.34 o 2 6 2 278.02 258.63 15.25 o 3 6 2 737.58 736.07 27.57 o 4 6 2 768.10 815.77 29.89 o 5 6 2 266.27 265.25 16.62 o 6 6 2 90.28 123.10 14.39 o 7 6 2 236.22 261.48 22.60 o -7 7 2 2.85 0.00 9.43 o -6 7 2 0.47 8.31 4.68 o -5 7 2 239.47 226.58 15.07 o -4 7 2 399.23 410.18 27.19 o -3 7 2 317.72 321.18 19.75 o -2 7 2 240.21 241.00 25.38 o -1 7 2 79.61 91.05 6.66 o 0 7 2 98.45 109.50 9.67 o 1 7 2 0.00 0.00 2.70 o 2 7 2 542.54 546.62 30.03 o 3 7 2 120.47 124.47 22.40 o 4 7 2 94.52 79.59 9.32 o 5 7 2 204.95 213.14 15.43 o 6 7 2 244.59 280.89 33.63 o 7 7 2 2.57 0.00 5.47 o -6 8 2 4.39 0.00 6.13 o -5 8 2 10.67 6.12 3.37 o -4 8 2 9.91 5.39 5.26 o -3 8 2 132.85 117.46 33.53 o -2 8 2 585.07 652.96 19.48 o -1 8 2 2778.71 3003.39 66.81 o 0 8 2 1773.58 1801.16 76.57 o 1 8 2 1506.46 1528.30 45.71 o 2 8 2 1506.41 1518.68 47.83 o 3 8 2 106.02 103.95 18.06 o 4 8 2 1021.76 1045.79 66.42 o 5 8 2 101.35 124.54 22.00 o 6 8 2 287.36 311.76 23.66 o -6 9 2 0.70 0.00 8.87 o -5 9 2 99.39 70.10 14.53 o -4 9 2 2.68 4.70 4.16 o -3 9 2 193.19 175.14 23.41 o -2 9 2 0.85 5.97 6.21 o -1 9 2 40.35 39.21 9.58 o 0 9 2 76.25 56.41 12.39 o 1 9 2 373.98 394.38 22.00 o 2 9 2 25.18 25.17 10.56 o 3 9 2 51.50 57.66 8.75 o 4 9 2 84.18 78.67 10.41 o 5 9 2 7.41 0.00 10.95 o -5 10 2 158.65 172.82 24.85 o -4 10 2 230.66 275.06 20.94 o -3 10 2 739.83 742.61 52.22 o -2 10 2 417.73 425.89 38.58 o -1 10 2 24.98 7.71 7.62 o 0 10 2 9.99 6.88 3.60 o 1 10 2 79.83 82.00 10.44 o 2 10 2 378.17 387.46 37.49 o 3 10 2 1284.37 1277.68 51.82 o 4 10 2 11.28 5.03 7.86 o 5 10 2 62.59 57.17 16.32 o -4 11 2 4.05 0.00 6.53 o -3 11 2 45.62 31.22 7.13 o -2 11 2 93.37 78.46 18.40 o -1 11 2 69.94 54.40 14.43 o 0 11 2 0.42 0.00 10.65 o 1 11 2 73.35 77.85 11.65 o 2 11 2 6.92 8.22 5.42 o 3 11 2 38.07 44.16 8.75 o 4 11 2 6.94 10.09 5.14 o -2 12 2 342.62 410.06 41.99 o -1 12 2 1003.30 1167.47 72.26 o 0 12 2 118.50 112.51 20.76 o 1 12 2 395.72 398.96 39.27 o 2 12 2 208.19 235.25 20.24 o -8 1 3 175.37 202.12 19.21 o -7 1 3 473.42 537.42 28.87 o -6 1 3 188.40 163.96 14.30 o -5 1 3 45.17 42.30 3.96 o -4 1 3 8077.83 8087.81 116.16 o -3 1 3 2901.89 2883.56 33.85 o -2 1 3 11028.30 10882.36 91.39 o -1 1 3 4029.92 3908.84 34.88 o 0 1 3 2831.85 2913.80 35.88 o 1 1 3 2602.14 2523.19 38.29 o 2 1 3 275.36 265.40 5.47 o 3 1 3 412.75 397.67 8.24 o 4 1 3 1820.33 1756.85 20.54 o 5 1 3 1612.45 1597.16 25.86 o 6 1 3 649.41 623.67 19.76 o 7 1 3 23.78 18.15 6.18 o 8 1 3 100.71 128.30 20.49 o -8 2 3 1.18 11.89 6.10 o -7 2 3 2.75 4.05 5.22 o -6 2 3 25.80 13.42 4.43 o -5 2 3 19.70 22.60 4.06 o -4 2 3 1010.90 1031.84 18.62 o -3 2 3 1173.87 1165.84 22.32 o -2 2 3 25.59 24.98 2.34 o -1 2 3 107.99 112.88 5.22 o 0 2 3 149.25 157.86 6.59 o 1 2 3 204.78 227.74 7.61 o 2 2 3 302.32 299.29 8.90 o 3 2 3 69.80 63.91 2.92 o 4 2 3 448.19 417.28 8.86 o 5 2 3 321.03 293.24 11.63 o 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