#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/92/1529223.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_1529223 _cell_angle_alpha 90.000 _cell_angle_beta 97.448 _cell_angle_gamma 90.000 _cell_length_a 11.2317 _cell_length_b 3.8687 _cell_length_c 14.5566 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7000 _cod_data_source_file KHTBA.fcf _cod_data_source_block KC4H3N2O2S #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.63 _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, -z+1/2' '-x, -y, -z' 'x, -y, 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 1 0 0 0.22 1.18 0.95 o 2 0 0 213.35 190.01 5.66 o 3 0 0 58.21 63.71 10.43 o 4 0 0 7472.35 7444.75 63.52 o 5 0 0 6.96 7.86 6.69 o 6 0 0 107.35 109.94 11.00 o 7 0 0 96.34 87.45 11.37 o 8 0 0 3422.70 3354.97 49.33 o 9 0 0 8.56 6.52 13.28 o 10 0 0 2058.47 2051.12 43.22 o 11 0 0 10.14 -0.99 11.77 o 12 0 0 1371.09 1419.32 39.79 o 13 0 0 58.06 68.27 16.06 o 14 0 0 9.37 46.61 24.87 o 15 0 0 13.42 31.39 18.43 o 0 1 0 1192.19 1090.17 17.27 o 1 1 0 103.68 135.00 4.36 o 2 1 0 2136.27 2089.16 14.84 o 3 1 0 4614.44 4384.97 29.26 o 4 1 0 1251.39 1158.79 12.45 o 5 1 0 990.51 967.58 15.80 o 6 1 0 713.85 683.15 14.29 o 7 1 0 833.32 812.63 16.69 o 8 1 0 542.06 584.80 16.71 o 9 1 0 1004.38 1006.48 20.93 o 10 1 0 109.70 121.69 10.87 o 11 1 0 1179.74 1154.88 33.03 o 12 1 0 374.24 369.94 19.68 o 13 1 0 0.28 20.55 15.43 o 14 1 0 51.87 36.63 15.61 o 15 1 0 181.40 147.49 20.80 o 0 2 0 2475.52 2383.56 34.10 o 1 2 0 823.00 847.85 14.67 o 2 2 0 5.10 5.29 4.16 o 3 2 0 373.06 355.53 10.33 o 4 2 0 3121.43 3161.69 27.49 o 5 2 0 23.29 24.49 6.43 o 6 2 0 165.51 182.64 7.99 o 7 2 0 126.17 117.27 10.11 o 8 2 0 912.89 921.35 21.33 o 9 2 0 46.96 20.09 12.46 o 10 2 0 1.05 -9.15 11.54 o 11 2 0 0.08 8.70 12.61 o 12 2 0 240.56 276.30 23.57 o 13 2 0 12.55 2.36 14.20 o 14 2 0 28.52 13.42 18.01 o 0 3 0 413.00 429.38 21.91 o 1 3 0 204.74 218.04 11.92 o 2 3 0 168.10 176.02 10.91 o 3 3 0 4.48 -6.45 6.45 o 4 3 0 672.58 657.36 21.39 o 5 3 0 0.56 -3.46 11.00 o 6 3 0 24.08 11.54 13.60 o 7 3 0 107.29 115.02 16.13 o 8 3 0 497.62 519.76 40.76 o 9 3 0 62.28 51.08 15.16 o 10 3 0 5.79 -3.50 28.77 o 11 3 0 5.50 3.53 14.48 o 12 3 0 209.18 192.89 43.41 o 13 3 0 17.25 6.81 16.99 o 0 4 0 8.27 6.19 11.47 o 1 4 0 95.11 111.45 11.29 o 2 4 0 104.75 98.04 12.59 o 3 4 0 103.16 134.16 16.99 o 4 4 0 30.74 32.74 13.99 o 5 4 0 36.37 44.68 14.34 o 6 4 0 46.94 15.96 14.05 o 7 4 0 93.55 66.62 16.56 o 8 4 0 26.14 28.84 18.68 o 9 4 0 2.19 -6.16 15.55 o 10 4 0 9.62 -18.05 18.05 o 0 5 0 268.87 194.32 46.78 o 1 5 0 15.40 20.70 24.19 o 2 5 0 12.98 9.33 18.50 o 3 5 0 7.35 5.19 14.07 o 4 5 0 229.18 252.35 28.58 o 5 5 0 21.98 6.42 15.69 o 6 5 0 46.36 65.45 18.55 o -15 1 1 45.96 72.00 17.76 o -14 1 1 9.71 9.46 13.96 o -13 1 1 51.73 43.24 14.70 o -12 1 1 4.06 -7.14 11.29 o -11 1 1 54.81 63.73 10.07 o -10 1 1 35.79 47.94 8.67 o -9 1 1 1538.28 1515.60 24.47 o -8 1 1 124.13 130.30 9.85 o -7 1 1 363.01 378.81 13.02 o -6 1 1 287.99 303.91 11.34 o -5 1 1 25.80 22.67 3.80 o -4 1 1 627.93 674.69 9.77 o -3 1 1 440.72 398.71 20.13 o -2 1 1 468.28 480.11 14.82 o -1 1 1 5638.78 5492.44 27.12 o 0 1 1 76.74 77.85 4.94 o 1 1 1 4486.14 4507.67 29.08 o 2 1 1 57.00 79.79 4.98 o 3 1 1 152.26 158.33 6.53 o 4 1 1 43.23 55.00 5.23 o 5 1 1 1185.08 1192.89 16.87 o 6 1 1 42.53 56.76 7.89 o 7 1 1 224.51 219.21 10.96 o 8 1 1 2.48 -5.32 6.81 o 9 1 1 1.33 6.31 7.98 o 10 1 1 75.20 84.62 10.35 o 11 1 1 821.34 845.72 22.10 o 12 1 1 36.74 29.91 10.93 o 13 1 1 32.57 33.39 14.52 o 14 1 1 8.07 8.33 17.13 o 15 1 1 1.89 0.36 14.50 o -14 2 1 6.87 20.77 16.43 o -13 2 1 27.94 11.77 14.91 o -12 2 1 191.66 169.22 19.94 o -11 2 1 39.66 31.43 13.59 o -10 2 1 214.82 245.86 20.78 o -9 2 1 1.19 7.03 11.62 o -8 2 1 80.23 86.37 20.98 o -7 2 1 2.90 6.19 10.73 o -6 2 1 1066.25 1099.05 29.29 o -5 2 1 102.82 106.60 12.65 o -4 2 1 1217.00 1245.74 27.34 o -3 2 1 37.40 44.67 4.03 o -2 2 1 520.18 512.17 14.66 o -1 2 1 5.15 -4.04 4.28 o 0 2 1 983.11 933.15 15.41 o 1 2 1 275.34 279.91 10.93 o 2 2 1 6448.18 6509.94 54.94 o 3 2 1 183.00 168.52 8.39 o 4 2 1 30.97 22.39 5.30 o 5 2 1 309.20 329.98 11.17 o 6 2 1 166.88 174.97 13.34 o 7 2 1 138.42 141.06 13.35 o 8 2 1 208.38 200.92 10.67 o 9 2 1 11.70 7.10 16.91 o 10 2 1 123.86 144.98 17.80 o 11 2 1 7.33 -9.80 13.28 o 12 2 1 46.51 64.71 16.15 o 13 2 1 1.74 5.04 15.05 o 14 2 1 209.04 222.06 29.53 o -13 3 1 202.01 200.13 24.16 o -12 3 1 6.34 -0.02 15.77 o -11 3 1 18.41 -1.84 14.47 o -10 3 1 10.29 7.03 13.60 o -9 3 1 271.73 284.08 27.46 o -8 3 1 5.56 -2.97 12.30 o -7 3 1 170.08 188.12 24.83 o -6 3 1 59.13 57.36 16.12 o -5 3 1 267.58 261.84 19.98 o -4 3 1 35.10 25.11 8.58 o -3 3 1 13.73 12.57 6.56 o -2 3 1 88.03 81.81 8.82 o -1 3 1 772.79 785.01 18.77 o 0 3 1 18.65 22.39 7.35 o 1 3 1 223.60 239.50 12.47 o 2 3 1 24.97 28.27 7.50 o 3 3 1 434.96 445.02 15.29 o 4 3 1 6.10 8.50 6.51 o 5 3 1 463.27 453.80 15.58 o 6 3 1 12.87 7.82 11.85 o 7 3 1 726.95 650.72 29.22 o 8 3 1 16.20 7.69 12.57 o 9 3 1 121.76 107.74 17.71 o 10 3 1 2.40 -8.64 13.52 o 11 3 1 128.30 122.60 20.33 o 12 3 1 4.52 8.09 16.32 o 13 3 1 50.32 28.96 17.87 o -11 4 1 1.52 -3.39 23.35 o -10 4 1 62.43 39.36 17.82 o -9 4 1 8.28 -4.75 15.07 o -8 4 1 112.83 98.98 19.27 o -7 4 1 13.13 -5.94 15.79 o -6 4 1 156.67 124.07 17.99 o -5 4 1 8.28 16.32 13.02 o -4 4 1 303.99 285.71 26.86 o -3 4 1 93.53 113.43 16.41 o -2 4 1 361.67 375.65 26.49 o -1 4 1 14.17 23.59 8.59 o 0 4 1 82.22 107.85 11.20 o 1 4 1 103.42 94.18 11.20 o 2 4 1 123.00 133.80 12.04 o 3 4 1 14.92 31.67 13.03 o 4 4 1 93.59 95.59 16.07 o 5 4 1 25.49 37.30 14.50 o 6 4 1 22.91 22.87 19.31 o 7 4 1 30.56 11.22 14.67 o 8 4 1 8.75 -2.30 14.62 o 9 4 1 12.74 -6.00 15.40 o 10 4 1 86.15 74.07 20.30 o -6 5 1 16.38 -12.71 18.28 o -5 5 1 4.37 14.41 15.59 o -4 5 1 3.24 -1.65 14.51 o -3 5 1 43.00 46.15 15.91 o -2 5 1 17.40 13.30 22.76 o -1 5 1 11.82 17.26 18.49 o 0 5 1 29.61 64.73 26.79 o 1 5 1 54.55 36.06 25.17 o 2 5 1 4.94 11.15 18.96 o 3 5 1 5.89 12.28 16.17 o 4 5 1 9.75 6.52 15.02 o 5 5 1 127.71 101.09 19.51 o 6 5 1 74.54 71.02 19.17 o -16 0 2 156.21 155.63 41.97 o -15 0 2 30.76 71.48 31.48 o -14 0 2 40.67 48.79 18.84 o -13 0 2 473.18 498.50 29.51 o -12 0 2 128.68 142.01 18.65 o -11 0 2 93.90 113.40 22.40 o -10 0 2 2264.82 2214.03 74.02 o -9 0 2 94.91 119.68 14.78 o -8 0 2 952.46 946.65 27.31 o -7 0 2 2159.52 2161.99 63.07 o -6 0 2 107.72 93.74 10.40 o -5 0 2 42.53 20.29 6.50 o -4 0 2 10342.03 10116.57 137.31 o -3 0 2 6828.34 6731.59 55.27 o -2 0 2 4079.97 3884.55 25.67 o -1 0 2 29.87 33.28 2.28 o 0 0 2 26.08 19.89 1.66 o 1 0 2 2.37 1.20 3.57 o 2 0 2 3345.04 3149.28 34.48 o 3 0 2 5638.11 5512.45 48.76 o 4 0 2 11525.53 11163.87 154.13 o 5 0 2 7.81 -0.89 6.72 o 6 0 2 28.80 52.69 9.56 o 7 0 2 1430.30 1435.94 32.80 o 8 0 2 1421.13 1407.14 33.68 o 9 0 2 2.08 -0.78 11.45 o 10 0 2 486.48 461.53 33.51 o 11 0 2 0.04 -10.93 10.93 o 12 0 2 355.51 370.74 30.82 o 13 0 2 294.25 308.97 24.86 o 14 0 2 14.38 10.40 19.20 o 15 0 2 2.46 20.12 18.43 o -15 1 2 372.44 391.14 28.39 o -14 1 2 29.48 17.80 14.19 o -13 1 2 4.76 2.89 12.67 o -12 1 2 53.62 44.44 13.49 o -11 1 2 1086.44 1145.14 26.94 o -10 1 2 8.13 -4.10 7.12 o -9 1 2 551.00 552.49 16.86 o -8 1 2 9.41 13.67 6.83 o -7 1 2 4613.16 4380.76 36.37 o -6 1 2 370.69 384.00 17.32 o -5 1 2 71.72 76.32 4.30 o -4 1 2 20.52 39.81 6.98 o -3 1 2 4569.29 4459.24 41.90 o -2 1 2 1183.66 1200.51 22.75 o -1 1 2 12.96 10.90 2.83 o 0 1 2 525.77 577.34 10.37 o 1 1 2 22090.96 21689.18 105.80 o 2 1 2 202.95 222.33 7.74 o 3 1 2 295.35 343.06 9.51 o 4 1 2 1687.18 1641.64 22.37 o 5 1 2 5077.21 5181.05 39.66 o 6 1 2 0.55 1.23 5.56 o 7 1 2 257.98 259.19 12.37 o 8 1 2 759.92 758.86 24.28 o 9 1 2 1474.36 1491.86 25.78 o 10 1 2 85.38 103.58 10.85 o 11 1 2 24.88 45.01 9.86 o 12 1 2 5.85 -5.37 9.94 o 13 1 2 593.66 652.30 36.03 o 14 1 2 92.74 123.07 18.99 o 15 1 2 0.45 -13.79 13.79 o -14 2 2 23.88 48.03 17.12 o -13 2 2 28.81 27.37 15.78 o -12 2 2 25.84 24.65 14.34 o -11 2 2 419.05 404.24 25.90 o -10 2 2 7.82 18.03 12.54 o -9 2 2 78.01 58.63 13.33 o -8 2 2 1168.65 1173.62 32.64 o -7 2 2 713.67 676.28 26.06 o -6 2 2 261.74 276.19 22.66 o -5 2 2 102.00 95.55 12.19 o -4 2 2 1201.25 1132.50 26.45 o -3 2 2 904.11 861.87 12.54 o -2 2 2 610.46 602.51 12.05 o -1 2 2 188.08 205.67 8.85 o 0 2 2 2738.44 2659.61 26.07 o 1 2 2 1007.66 959.95 16.18 o 2 2 2 613.60 600.07 13.71 o 3 2 2 210.41 202.35 9.62 o 4 2 2 716.70 644.98 14.73 o 5 2 2 474.29 471.74 13.76 o 6 2 2 4.95 16.27 7.02 o 7 2 2 46.03 64.57 8.23 o 8 2 2 268.68 280.32 22.81 o 9 2 2 158.06 168.05 14.36 o 10 2 2 80.35 96.31 25.36 o 11 2 2 3.25 -3.03 12.42 o 12 2 2 622.33 634.24 33.18 o 13 2 2 73.19 46.63 16.96 o 14 2 2 0.00 -10.60 14.50 o -13 3 2 29.56 11.05 16.57 o -12 3 2 20.80 17.50 16.46 o -11 3 2 208.85 220.49 23.73 o -10 3 2 4.39 -0.38 14.78 o -9 3 2 19.34 27.53 13.88 o -8 3 2 181.87 213.77 20.84 o -7 3 2 6.54 0.79 11.39 o -6 3 2 9.43 3.65 10.92 o -5 3 2 160.45 186.34 17.32 o -4 3 2 712.29 696.26 26.93 o -3 3 2 324.97 319.27 12.57 o -2 3 2 0.42 7.45 6.53 o -1 3 2 396.13 394.09 14.73 o 0 3 2 780.69 792.64 18.82 o 1 3 2 262.33 267.78 14.61 o 2 3 2 30.05 43.60 8.25 o 3 3 2 129.86 146.82 10.93 o 4 3 2 500.01 512.83 16.30 o 5 3 2 248.17 239.77 12.01 o 6 3 2 78.06 81.60 14.85 o 7 3 2 9.95 15.27 12.65 o 8 3 2 483.58 492.98 38.58 o 9 3 2 219.82 206.87 21.39 o 10 3 2 23.00 24.80 15.16 o 11 3 2 0.45 15.41 15.65 o 12 3 2 208.81 225.27 24.99 o 13 3 2 11.33 18.70 20.03 o -11 4 2 169.19 160.66 23.59 o -10 4 2 48.30 45.95 28.80 o -9 4 2 0.00 -9.04 14.45 o -8 4 2 0.65 -11.61 13.87 o -7 4 2 285.99 295.19 24.74 o -6 4 2 21.64 24.91 14.03 o -5 4 2 72.01 72.83 15.94 o -4 4 2 58.62 66.85 14.75 o -3 4 2 521.48 506.00 27.01 o -2 4 2 231.10 234.04 19.69 o -1 4 2 13.81 2.55 9.72 o 0 4 2 92.76 90.05 10.93 o 1 4 2 381.24 409.09 18.04 o 2 4 2 107.96 112.01 11.62 o 3 4 2 0.03 -2.38 11.30 o 4 4 2 14.96 6.37 12.26 o 5 4 2 424.02 452.63 29.21 o 6 4 2 150.11 161.15 19.67 o 7 4 2 16.77 25.33 14.65 o 8 4 2 78.48 80.19 18.50 o 9 4 2 102.38 132.66 22.05 o 10 4 2 83.86 89.93 20.35 o -6 5 2 16.12 30.39 18.42 o -5 5 2 90.55 123.12 31.60 o -4 5 2 34.82 51.88 16.99 o -3 5 2 15.00 38.40 15.68 o -2 5 2 0.25 -9.92 13.37 o -1 5 2 26.68 26.66 18.68 o 0 5 2 119.31 96.95 44.15 o 1 5 2 4.43 10.60 47.54 o 2 5 2 3.13 -3.34 19.61 o 3 5 2 104.66 114.96 19.11 o 4 5 2 46.37 17.86 19.39 o 5 5 2 3.48 -11.96 17.49 o 6 5 2 4.60 35.16 19.69 o -15 1 3 2.36 -14.39 14.39 o -14 1 3 10.94 18.51 14.67 o -13 1 3 26.86 39.71 13.89 o -12 1 3 8.81 9.69 12.06 o -11 1 3 62.44 61.77 10.80 o -10 1 3 17.44 25.02 7.75 o -9 1 3 96.59 96.01 9.39 o -8 1 3 31.59 43.53 7.42 o -7 1 3 17.81 3.63 6.37 o -6 1 3 260.97 274.09 8.02 o -5 1 3 1799.93 1808.25 17.46 o -4 1 3 53.09 61.24 7.86 o -3 1 3 378.88 380.87 13.18 o -2 1 3 733.59 711.99 7.72 o -1 1 3 1011.15 1044.55 11.19 o 0 1 3 615.58 654.23 11.07 o 1 1 3 5681.82 5760.34 36.99 o 2 1 3 0.08 -4.17 4.17 o 3 1 3 896.61 917.94 14.36 o 4 1 3 130.82 137.03 9.81 o 5 1 3 89.65 114.45 8.85 o 6 1 3 12.02 15.52 6.68 o 7 1 3 191.64 191.37 11.37 o 8 1 3 6.21 10.56 8.18 o 9 1 3 26.23 34.61 9.07 o 10 1 3 2.20 12.71 8.15 o 11 1 3 21.01 0.88 8.78 o 12 1 3 7.03 -4.20 10.34 o 13 1 3 23.65 15.24 13.77 o 14 1 3 43.22 52.97 18.45 o 15 1 3 88.31 92.72 24.00 o -14 2 3 68.34 76.70 19.66 o -13 2 3 22.00 22.89 15.09 o -12 2 3 194.74 186.43 20.67 o -11 2 3 4.15 -13.47 13.47 o -10 2 3 74.13 60.21 14.71 o -9 2 3 74.05 73.00 14.13 o -8 2 3 2153.24 2108.21 41.93 o -7 2 3 35.81 46.70 12.50 o -6 2 3 112.21 126.98 14.61 o -5 2 3 10.61 24.51 9.69 o -4 2 3 340.39 327.27 17.28 o -3 2 3 25.96 24.64 4.16 o -2 2 3 263.84 244.66 9.31 o -1 2 3 142.54 168.19 8.53 o 0 2 3 846.90 862.33 15.75 o 1 2 3 8.15 0.19 5.64 o 2 2 3 290.56 345.54 12.02 o 3 2 3 677.22 704.03 17.90 o 4 2 3 1345.39 1337.53 21.36 o 5 2 3 94.47 95.40 8.83 o 6 2 3 589.70 594.65 17.43 o 7 2 3 101.31 86.64 9.61 o 8 2 3 398.16 387.54 15.28 o 9 2 3 3.99 1.86 7.51 o 10 2 3 126.46 118.88 16.98 o 11 2 3 47.56 46.26 15.33 o 12 2 3 370.61 391.03 27.22 o 13 2 3 41.18 47.42 17.20 o 14 2 3 0.81 -17.32 17.32 o -13 3 3 8.30 -10.67 17.74 o -12 3 3 21.46 11.64 15.96 o -11 3 3 142.17 151.28 20.85 o -10 3 3 13.81 -10.98 12.23 o -9 3 3 182.15 185.61 20.85 o -8 3 3 8.09 -11.06 11.06 o -7 3 3 6.46 -0.28 11.50 o -6 3 3 18.54 24.93 11.93 o -5 3 3 400.26 440.29 24.21 o -4 3 3 55.00 58.78 13.14 o -3 3 3 794.15 821.73 16.92 o -2 3 3 121.83 127.58 10.45 o -1 3 3 388.37 392.51 14.72 o 0 3 3 5.81 -4.04 6.85 o 1 3 3 310.92 331.85 14.42 o 2 3 3 9.26 11.30 7.44 o 3 3 3 1563.41 1477.70 24.90 o 4 3 3 41.33 39.27 10.38 o 5 3 3 213.72 241.06 14.12 o 6 3 3 32.66 32.01 10.15 o 7 3 3 77.19 81.90 15.53 o 8 3 3 103.85 97.05 16.72 o 9 3 3 138.26 181.07 23.16 o 10 3 3 0.51 -6.87 13.43 o 11 3 3 126.69 129.96 27.20 o 12 3 3 3.69 -8.16 16.02 o -11 4 3 27.18 -0.42 18.24 o -10 4 3 12.86 13.75 16.89 o -9 4 3 26.86 20.10 15.52 o -8 4 3 89.28 68.51 17.61 o -7 4 3 29.47 21.48 14.95 o -6 4 3 384.51 410.02 27.16 o -5 4 3 51.91 51.58 14.57 o -4 4 3 61.18 54.21 13.54 o -3 4 3 19.99 26.94 12.86 o -2 4 3 102.92 79.24 14.57 o -1 4 3 4.20 -9.48 9.48 o 0 4 3 273.13 291.66 15.68 o 1 4 3 3.91 3.76 7.92 o 2 4 3 132.89 147.40 12.29 o 3 4 3 2.78 -6.35 9.26 o 4 4 3 3.63 5.77 12.29 o 5 4 3 6.43 15.52 12.86 o 6 4 3 154.94 165.10 25.29 o 7 4 3 90.77 79.41 25.74 o 8 4 3 67.75 82.48 19.53 o 9 4 3 29.23 34.71 17.72 o 10 4 3 19.27 3.91 18.42 o -6 5 3 5.84 3.56 15.35 o -5 5 3 22.08 33.85 17.01 o -4 5 3 55.77 78.67 18.13 o -3 5 3 16.27 5.31 16.10 o -2 5 3 99.83 86.81 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