#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216238.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2216238_Fobs loop_ _publ_author_name 'Liu, Juan' 'Deng, Yu-Heng' 'Li, Pei-Zhou' 'Jin, Qiong-Hua' _publ_section_title ; N-[Phenyl(piperidin-1-yl)methyl]-1,3,4-thiadiazol-2-amine ; _journal_coeditor_code AV3121 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4849 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.191 _cell_angle_gamma 90.000 _cell_length_a 19.1651 _cell_length_b 6.4232 _cell_length_c 23.0927 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file av3121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.17 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 17188.54 17651.48 208.27 o 4 0 0 65627.30 67430.90 1076.76 o 6 0 0 3896.92 3967.80 53.37 o 8 0 0 16840.36 18232.21 249.68 o 10 0 0 1297.42 1361.63 38.75 o 12 0 0 8568.65 9096.97 108.73 o 14 0 0 1140.76 1102.73 31.93 o 16 0 0 3188.52 3092.96 86.45 o 18 0 0 16.21 48.45 41.89 o 20 0 0 127.18 102.84 30.28 o 22 0 0 76.99 58.38 30.50 o 24 0 0 244.95 211.35 63.00 o 1 1 0 10142.72 9234.80 116.81 o 3 1 0 8262.04 7688.68 76.46 o 5 1 0 2355.79 2361.92 25.45 o 7 1 0 12522.80 12317.57 83.56 o 9 1 0 1025.28 1095.65 17.12 o 11 1 0 65.16 54.92 7.20 o 13 1 0 674.98 660.83 20.29 o 15 1 0 332.56 301.81 16.94 o 17 1 0 38.06 26.53 16.64 o 19 1 0 1225.49 1184.92 58.74 o 21 1 0 351.44 272.82 39.36 o 23 1 0 218.35 292.62 43.80 o 25 1 0 17.32 1.75 30.05 o 0 2 0 3321.99 3435.49 90.06 o 2 2 0 447.58 423.50 19.88 o 4 2 0 1223.31 1156.14 24.11 o 6 2 0 2569.21 2730.91 28.90 o 8 2 0 456.74 517.61 14.26 o 10 2 0 812.40 700.74 22.37 o 12 2 0 440.78 471.28 20.68 o 14 2 0 797.18 774.79 26.99 o 16 2 0 351.08 329.65 22.02 o 18 2 0 449.10 466.30 26.21 o 20 2 0 155.42 142.14 24.67 o 22 2 0 30.48 0.55 49.15 o 24 2 0 0.27 9.10 26.64 o 1 3 0 5329.42 5437.38 67.84 o 3 3 0 1512.23 1643.83 34.41 o 5 3 0 1487.77 1567.81 34.10 o 7 3 0 84.33 98.70 16.17 o 9 3 0 341.73 338.77 17.41 o 11 3 0 91.94 84.28 15.22 o 13 3 0 140.36 127.72 13.81 o 15 3 0 0.16 9.16 9.11 o 17 3 0 1093.61 1107.64 33.13 o 19 3 0 79.62 69.71 12.57 o 21 3 0 51.45 53.67 12.66 o 23 3 0 0.02 42.45 17.09 o 0 4 0 2090.68 2240.88 64.09 o 2 4 0 113.06 120.66 11.15 o 4 4 0 808.01 963.49 23.60 o 6 4 0 111.01 105.37 14.98 o 8 4 0 465.62 360.53 60.82 o 10 4 0 82.73 90.37 30.30 o 12 4 0 3940.90 3684.76 91.11 o 14 4 0 1.55 11.20 9.85 o 16 4 0 483.35 461.97 17.96 o 18 4 0 1.48 13.11 10.73 o 20 4 0 93.54 124.34 14.52 o 22 4 0 26.95 38.97 11.55 o 1 5 0 13.95 12.61 8.35 o 3 5 0 488.11 548.91 21.86 o 5 5 0 24.86 0.75 12.17 o 7 5 0 667.43 726.45 41.56 o 9 5 0 546.97 506.96 38.58 o 11 5 0 189.77 169.65 25.20 o 13 5 0 99.87 121.75 38.06 o 15 5 0 102.26 78.67 25.97 o 17 5 0 22.55 22.95 17.23 o 19 5 0 84.21 134.01 34.04 o 0 6 0 7.05 2.62 12.68 o 2 6 0 184.07 218.81 29.45 o 4 6 0 15.03 31.09 23.14 o 6 6 0 286.45 387.03 35.67 o 8 6 0 42.12 65.42 25.55 o 10 6 0 111.72 155.96 27.41 o 12 6 0 15.12 -1.00 15.92 o 14 6 0 60.32 68.73 26.34 o 16 6 0 4.28 19.28 22.29 o 18 6 0 298.00 260.48 48.27 o 1 7 0 12.76 16.39 18.51 o 3 7 0 69.59 49.31 17.36 o 5 7 0 261.44 249.11 32.59 o 7 7 0 160.43 204.66 49.62 o 9 7 0 27.78 -2.28 21.65 o 11 7 0 204.14 193.19 38.91 o 13 7 0 71.76 99.24 32.47 o 4 8 0 27.63 70.82 26.67 o 6 8 0 2.60 18.68 19.15 o 8 8 0 62.22 103.44 61.82 o -25 1 1 23.62 1.76 39.21 o -23 1 1 103.08 105.80 34.71 o -21 1 1 25.72 47.46 26.70 o -19 1 1 0.47 -0.77 19.85 o -17 1 1 6.78 1.82 15.03 o -15 1 1 0.69 -6.45 8.57 o -13 1 1 6.17 4.71 7.44 o -11 1 1 2143.39 2368.94 36.98 o -9 1 1 2283.83 2490.01 27.96 o -7 1 1 658.33 642.63 20.94 o -5 1 1 120.89 102.62 7.46 o -3 1 1 932.00 947.19 22.22 o -1 1 1 829.00 931.02 34.11 o 1 1 1 910.69 755.07 15.34 o 3 1 1 24800.87 23970.27 213.86 o 5 1 1 168.01 179.39 9.14 o 7 1 1 3087.26 3336.76 32.22 o 9 1 1 277.13 245.37 9.74 o 11 1 1 1039.75 1077.84 20.45 o 13 1 1 1821.26 1923.80 45.47 o 15 1 1 1293.83 1188.50 28.00 o 17 1 1 1311.54 1232.69 39.42 o 19 1 1 76.37 85.74 29.74 o 21 1 1 17.41 16.58 24.37 o 23 1 1 141.85 168.58 36.84 o 25 1 1 372.04 388.02 52.91 o -24 2 1 246.11 253.64 41.13 o -22 2 1 147.30 193.53 35.39 o -20 2 1 37.38 30.01 22.70 o -18 2 1 217.16 136.57 18.12 o -16 2 1 2121.50 1987.03 56.03 o -14 2 1 1012.96 972.02 29.76 o -12 2 1 2001.08 2125.72 43.92 o -10 2 1 291.62 256.18 14.57 o -8 2 1 136.13 145.84 9.00 o -6 2 1 54.66 73.33 6.68 o -4 2 1 3889.75 3669.58 73.84 o -2 2 1 104.46 134.48 12.83 o 0 2 1 731.15 691.97 25.78 o 2 2 1 5841.26 5446.20 86.66 o 4 2 1 130.23 123.20 10.91 o 6 2 1 3390.63 3366.81 38.74 o 8 2 1 1198.24 1109.10 20.51 o 10 2 1 395.11 328.17 14.74 o 12 2 1 12.61 5.94 8.65 o 14 2 1 1063.63 1095.56 44.37 o 16 2 1 1094.13 1004.28 33.16 o 18 2 1 6.50 -1.66 11.82 o 20 2 1 148.38 117.02 23.85 o 22 2 1 451.35 392.91 42.83 o 24 2 1 142.06 155.84 36.36 o -23 3 1 206.99 153.88 25.01 o -21 3 1 260.62 259.29 23.28 o -19 3 1 43.64 61.08 12.13 o -17 3 1 199.97 239.56 18.60 o -15 3 1 1784.93 1667.55 37.73 o -13 3 1 81.62 46.39 12.52 o -11 3 1 10.71 5.46 7.28 o -9 3 1 3344.45 3533.00 35.66 o -7 3 1 3065.23 3059.30 82.54 o -5 3 1 8718.56 9127.96 117.47 o -3 3 1 584.24 452.62 21.21 o -1 3 1 108.17 96.27 8.81 o 1 3 1 4371.70 4353.58 59.13 o 3 3 1 990.15 820.65 23.98 o 5 3 1 262.70 264.72 14.55 o 7 3 1 5064.86 5006.19 97.10 o 9 3 1 4657.33 4610.39 39.21 o 11 3 1 184.93 149.39 12.32 o 13 3 1 1229.92 1193.59 27.47 o 15 3 1 1034.14 1057.48 31.00 o 17 3 1 352.69 426.28 26.94 o 19 3 1 408.34 384.51 23.72 o 21 3 1 632.34 646.46 33.48 o 23 3 1 5.46 35.96 15.74 o -22 4 1 531.91 586.50 33.07 o -20 4 1 166.31 151.67 15.49 o -18 4 1 71.59 84.35 10.89 o -16 4 1 12.58 44.09 7.12 o -14 4 1 1150.96 1184.33 55.09 o -12 4 1 2858.59 2779.50 79.63 o -10 4 1 937.46 873.13 43.76 o -8 4 1 6.95 -10.27 10.87 o -6 4 1 1263.30 1317.36 48.87 o -4 4 1 362.47 366.27 15.42 o -2 4 1 2760.88 2831.40 40.87 o 0 4 1 1580.28 1684.43 31.57 o 2 4 1 1400.95 1311.24 27.31 o 4 4 1 263.96 273.75 13.85 o 6 4 1 10.75 4.19 9.80 o 8 4 1 919.32 851.27 54.94 o 10 4 1 56.27 35.89 16.45 o 12 4 1 332.40 366.44 33.84 o 14 4 1 374.29 337.99 16.12 o 16 4 1 34.12 62.03 13.42 o 18 4 1 14.96 30.57 8.51 o 20 4 1 476.65 507.40 23.46 o 22 4 1 8.48 26.65 10.97 o -19 5 1 102.93 87.22 50.58 o -17 5 1 0.52 11.15 17.80 o -15 5 1 821.07 855.46 54.84 o -13 5 1 91.13 51.49 19.23 o -11 5 1 368.85 338.69 32.98 o -9 5 1 158.66 166.03 26.18 o -7 5 1 276.04 278.88 29.89 o -5 5 1 989.58 999.21 35.88 o -3 5 1 1016.80 881.51 32.73 o -1 5 1 29.59 29.09 8.95 o 1 5 1 501.40 512.08 21.35 o 3 5 1 17.22 18.52 9.45 o 5 5 1 2219.53 2211.24 64.81 o 7 5 1 1006.50 1016.01 48.40 o 9 5 1 159.55 114.12 22.94 o 11 5 1 6.54 18.66 14.12 o 13 5 1 1.96 3.12 14.36 o 15 5 1 1.38 -12.86 13.62 o 17 5 1 16.17 8.37 18.93 o 19 5 1 3.47 24.73 22.62 o -18 6 1 44.73 49.71 25.62 o -16 6 1 140.76 78.04 28.31 o -14 6 1 2.43 26.57 23.57 o -12 6 1 52.85 24.32 21.96 o -10 6 1 56.48 77.35 20.78 o -8 6 1 923.03 923.53 50.99 o -6 6 1 238.68 234.21 30.25 o -4 6 1 11.42 -6.77 15.79 o -2 6 1 80.12 79.06 17.53 o 0 6 1 244.41 208.84 15.57 o 2 6 1 4.29 -5.29 11.53 o 4 6 1 333.36 306.20 32.10 o 6 6 1 7.21 12.09 16.67 o 8 6 1 638.13 740.30 47.39 o 10 6 1 17.47 3.60 14.81 o 12 6 1 10.56 -13.99 26.40 o 14 6 1 0.55 11.31 15.48 o 16 6 1 69.46 36.45 23.57 o 18 6 1 56.24 47.84 53.98 o -13 7 1 29.93 45.64 24.02 o -11 7 1 30.57 44.85 25.69 o -9 7 1 45.13 111.71 32.40 o -7 7 1 12.89 15.91 17.80 o -5 7 1 0.15 10.39 15.72 o -3 7 1 127.18 41.33 18.66 o -1 7 1 28.27 38.62 19.57 o 1 7 1 1.67 15.33 19.95 o 3 7 1 10.71 3.30 19.61 o 5 7 1 256.12 209.07 30.71 o 7 7 1 64.72 113.55 31.05 o 9 7 1 78.05 97.41 30.07 o 11 7 1 37.73 53.97 25.94 o 13 7 1 11.28 10.18 22.80 o -8 8 1 0.23 7.76 30.06 o -6 8 1 13.35 14.56 21.78 o -4 8 1 33.53 63.19 26.33 o 4 8 1 6.87 1.40 18.72 o 6 8 1 10.94 27.12 29.90 o 8 8 1 42.77 77.37 31.09 o -24 0 2 765.57 962.65 98.16 o -22 0 2 114.78 157.25 37.20 o -20 0 2 929.82 1006.95 61.69 o -18 0 2 30.24 34.66 32.09 o -16 0 2 1844.51 1783.08 64.42 o -14 0 2 4160.32 4210.14 174.49 o -12 0 2 2133.26 2201.56 40.60 o -10 0 2 47.25 26.43 11.49 o -8 0 2 14510.44 15385.15 156.46 o -6 0 2 20.94 24.05 9.88 o 0 0 2 22367.39 23178.21 356.44 o 2 0 2 5298.56 5405.78 66.91 o 4 0 2 12032.19 12141.60 146.30 o 6 0 2 8278.81 8337.02 85.97 o 8 0 2 698.55 729.05 19.46 o 10 0 2 29.34 24.08 6.01 o 12 0 2 7001.26 7407.50 70.87 o 14 0 2 1695.50 1544.60 38.09 o 16 0 2 1420.02 1411.49 59.41 o 18 0 2 27.57 -2.91 20.58 o 20 0 2 16.07 27.84 24.99 o 22 0 2 1362.78 1604.26 108.23 o 24 0 2 58.31 45.36 48.75 o -25 1 2 124.30 152.63 40.24 o -23 1 2 60.77 -15.99 24.40 o -21 1 2 1564.08 1590.15 71.72 o -19 1 2 1385.92 1428.88 62.28 o -17 1 2 103.91 87.17 26.28 o -15 1 2 2152.67 2083.19 38.84 o -13 1 2 988.34 907.40 23.40 o -11 1 2 18.60 56.64 7.10 o -9 1 2 676.60 586.73 19.71 o -7 1 2 6338.26 6283.54 51.74 o -5 1 2 555.50 535.80 16.93 o -3 1 2 1061.21 982.71 18.23 o -1 1 2 14494.77 13611.26 239.32 o 3 1 2 2501.32 2281.02 27.49 o 5 1 2 3811.69 3666.84 41.58 o 7 1 2 3504.36 3524.21 33.82 o 9 1 2 1547.92 1484.60 21.40 o 11 1 2 2242.12 2138.88 26.42 o 13 1 2 2032.95 2066.97 39.07 o 15 1 2 4525.81 4377.06 64.72 o 17 1 2 157.50 202.56 30.62 o 19 1 2 60.98 23.96 22.49 o 21 1 2 105.06 77.97 29.01 o 23 1 2 370.60 390.04 47.97 o 25 1 2 35.67 42.74 46.92 o -24 2 2 18.83 7.20 25.85 o -22 2 2 0.93 -7.14 21.49 o -20 2 2 1200.25 1183.15 57.98 o -18 2 2 240.96 205.08 22.66 o -16 2 2 1985.38 1861.43 84.64 o -14 2 2 17.00 7.44 9.91 o -12 2 2 21.39 24.64 9.84 o -10 2 2 1342.38 1407.79 29.46 o -8 2 2 1736.11 1734.28 27.38 o -6 2 2 2376.05 2604.23 35.20 o -4 2 2 0.66 7.62 16.08 o -2 2 2 743.42 763.46 29.52 o 0 2 2 66.83 52.27 11.37 o 2 2 2 885.50 788.05 25.19 o 4 2 2 1565.51 1442.28 42.81 o 6 2 2 16184.42 17018.59 119.11 o 8 2 2 4713.79 5052.48 53.94 o 10 2 2 2635.88 2751.31 38.01 o 12 2 2 1275.64 1213.99 30.29 o 14 2 2 2.02 2.90 9.83 o 16 2 2 1659.16 1581.45 40.63 o 18 2 2 4.77 40.14 14.01 o 20 2 2 226.99 200.68 27.58 o 22 2 2 178.30 158.80 40.65 o 24 2 2 51.88 37.24 28.96 o -23 3 2 6.20 4.08 13.62 o -21 3 2 95.98 103.07 15.86 o -19 3 2 43.33 50.23 10.86 o -17 3 2 57.30 38.93 11.10 o -15 3 2 124.49 159.36 14.83 o -13 3 2 515.77 499.07 21.52 o -11 3 2 106.24 109.42 11.06 o -9 3 2 85.48 102.33 8.93 o -7 3 2 521.19 526.46 67.71 o -5 3 2 341.63 400.66 17.77 o -3 3 2 1583.94 1634.66 41.73 o -1 3 2 176.02 220.86 12.23 o 1 3 2 2698.76 3025.11 42.46 o 3 3 2 15.91 30.16 6.46 o 5 3 2 664.25 662.42 21.69 o 7 3 2 462.47 427.83 27.44 o 9 3 2 376.77 381.36 11.52 o 11 3 2 316.60 376.50 17.15 o 13 3 2 474.18 449.85 18.37 o 15 3 2 154.50 215.22 21.65 o 17 3 2 73.78 70.98 12.29 o 19 3 2 12.36 34.86 13.26 o 21 3 2 209.13 214.68 49.75 o 23 3 2 31.49 37.55 16.77 o -22 4 2 8.79 32.52 10.97 o -20 4 2 0.44 16.17 9.30 o -18 4 2 54.65 68.61 22.48 o -16 4 2 298.93 273.04 20.51 o -14 4 2 135.46 101.96 24.21 o -12 4 2 1206.87 1096.67 71.40 o -10 4 2 0.87 -2.25 13.22 o -8 4 2 8.10 15.65 13.23 o -6 4 2 8.37 20.78 8.36 o -4 4 2 2602.90 2733.21 42.60 o -2 4 2 510.40 492.45 18.86 o 0 4 2 534.91 546.26 21.11 o 2 4 2 863.71 833.59 23.53 o 4 4 2 15.31 7.40 6.14 o 6 4 2 46.53 45.99 14.40 o 8 4 2 179.38 170.48 22.99 o 10 4 2 70.75 59.39 17.60 o 12 4 2 21.14 27.76 16.14 o 14 4 2 22.70 44.90 14.73 o 16 4 2 16.92 23.28 6.82 o 18 4 2 6.30 17.58 13.89 o 20 4 2 20.20 53.09 11.06 o 22 4 2 6.86 24.06 15.32 o -19 5 2 12.82 11.49 20.39 o -17 5 2 22.04 22.12 21.19 o -15 5 2 166.66 142.53 27.51 o -13 5 2 50.68 60.60 20.19 o -11 5 2 38.74 20.06 11.69 o -9 5 2 265.30 303.24 32.42 o -7 5 2 254.94 236.71 22.76 o -5 5 2 70.10 37.62 14.17 o -3 5 2 161.49 131.75 16.91 o -1 5 2 262.61 258.73 17.65 o 1 5 2 1012.09 1009.26 25.64 o 3 5 2 1987.84 2018.86 38.67 o 5 5 2 58.75 47.18 19.63 o 7 5 2 676.46 625.64 39.84 o 9 5 2 626.83 623.07 41.94 o 11 5 2 72.19 51.32 30.77 o 13 5 2 38.37 17.80 16.58 o 15 5 2 49.06 20.82 17.05 o 17 5 2 0.79 5.65 17.97 o 19 5 2 32.73 76.40 31.64 o -18 6 2 205.16 244.41 69.80 o -16 6 2 66.20 72.13 30.45 o -14 6 2 22.62 15.72 21.54 o -12 6 2 44.06 44.15 21.95 o -10 6 2 103.95 96.97 28.10 o -8 6 2 926.42 943.11 51.71 o -6 6 2 930.43 1016.82 61.10 o -4 6 2 1300.72 1277.57 44.87 o -2 6 2 85.27 82.26 15.76 o 0 6 2 151.05 167.10 14.90 o 2 6 2 333.14 280.66 22.30 o 4 6 2 2395.18 2389.10 73.12 o 6 6 2 89.87 107.01 28.21 o 8 6 2 120.79 125.27 24.69 o 10 6 2 160.73 147.44 28.84 o 12 6 2 44.39 31.31 30.52 o 14 6 2 6.87 23.17 17.37 o 16 6 2 76.36 45.44 22.46 o -13 7 2 2.29 44.52 41.17 o -11 7 2 47.69 -7.94 17.95 o -9 7 2 29.22 26.28 19.39 o -7 7 2 313.60 304.99 36.15 o -5 7 2 1.42 33.78 18.78 o -3 7 2 381.34 328.14 34.99 o -1 7 2 33.26 25.66 15.63 o 1 7 2 52.79 41.81 21.90 o 3 7 2 68.76 96.69 20.05 o 5 7 2 91.65 68.19 19.37 o 7 7 2 7.05 -1.73 17.19 o 9 7 2 31.77 24.25 21.02 o 11 7 2 20.69 4.51 20.73 o 13 7 2 101.14 189.42 44.24 o -8 8 2 156.40 188.94 40.12 o -6 8 2 6.08 39.16 25.81 o -4 8 2 1.75 37.29 25.16 o 2 8 2 8.44 13.72 39.87 o 4 8 2 69.78 85.76 25.03 o 6 8 2 46.52 28.72 27.61 o 8 8 2 90.36 76.17 26.14 o -25 1 3 94.76 71.58 33.94 o -23 1 3 9.11 -12.51 24.65 o -21 1 3 38.51 4.53 23.17 o -19 1 3 20.93 27.11 20.84 o -17 1 3 0.14 8.23 14.50 o -15 1 3 1.27 -8.85 8.85 o -13 1 3 409.89 361.96 23.04 o -11 1 3 5873.46 6214.76 56.51 o -9 1 3 741.78 763.70 16.22 o -7 1 3 6022.25 6489.42 53.48 o -5 1 3 1684.65 1607.12 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