#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203680.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_2203680_Fobs loop_ _publ_author_name 'Huang, Hua-Ming' 'Yu, Hai-Tao' 'Chen, Pei-Li' 'Meng, Ji-Ben' _publ_section_title ; 5-(2-Chlorophenyl)-2-p-tolyl-1,3,4-thiadiazole ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o881 _journal_page_last o883 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.240 _cell_angle_gamma 90.000 _cell_length_a 13.9680 _cell_length_b 14.6020 _cell_length_c 15.2710 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file wn6242Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 021129A in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 601.56 _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 1 0 0 42.64 11.85 4.06 o 2 0 0 418.22 388.83 21.32 o 3 0 0 0.01 24.23 12.55 o 4 0 0 5984.71 6271.22 140.65 o 5 0 0 813.75 795.93 29.91 o 6 0 0 12880.90 12873.56 282.52 o 7 0 0 24.04 24.18 20.27 o 8 0 0 8608.57 8844.10 464.16 o 9 0 0 148.09 132.99 42.30 o 10 0 0 907.93 941.43 67.35 o 11 0 0 166.43 138.74 48.73 o 12 0 0 344.31 273.77 56.85 o 13 0 0 81.58 90.69 58.88 o 2 1 0 704.41 679.26 17.62 o 3 1 0 360.96 352.21 12.61 o 4 1 0 2950.04 3072.60 52.71 o 5 1 0 31.61 24.86 11.25 o 6 1 0 1518.31 1418.15 32.30 o 7 1 0 403.55 410.92 19.78 o 8 1 0 192.52 216.72 19.39 o 9 1 0 37.14 -4.22 21.63 o 10 1 0 9.44 18.93 61.42 o 11 1 0 25.94 42.15 33.85 o 12 1 0 89.58 132.83 38.15 o 13 1 0 2.09 25.72 57.53 o 0 2 0 6947.61 6368.34 214.23 o 1 2 0 9.81 7.27 16.58 o 2 2 0 97.53 137.83 11.58 o 3 2 0 932.12 975.61 45.55 o 4 2 0 391.27 388.91 14.69 o 5 2 0 11.91 -3.32 11.25 o 6 2 0 1154.88 1112.55 27.99 o 7 2 0 10.80 17.85 15.23 o 8 2 0 437.18 414.51 21.76 o 9 2 0 49.36 26.88 22.70 o 10 2 0 29.34 -10.06 30.02 o 11 2 0 6.64 -26.30 33.50 o 12 2 0 258.62 157.36 55.16 o 13 2 0 17.20 22.67 56.17 o 14 2 0 143.57 179.69 65.65 o 1 3 0 634.56 623.45 20.97 o 2 3 0 352.51 381.39 17.06 o 3 3 0 236.22 211.05 16.08 o 4 3 0 512.06 527.09 17.37 o 5 3 0 96.31 108.50 17.10 o 6 3 0 427.46 401.98 18.56 o 7 3 0 668.49 652.61 23.51 o 8 3 0 116.78 71.33 19.93 o 9 3 0 247.08 259.01 26.71 o 10 3 0 29.20 4.60 31.35 o 11 3 0 17.70 4.40 47.04 o 12 3 0 266.06 317.08 58.54 o 13 3 0 219.70 300.16 65.31 o 14 3 0 1.31 78.85 67.00 o 0 4 0 708.23 686.82 25.35 o 1 4 0 2883.84 3037.92 82.26 o 2 4 0 70.40 53.42 12.99 o 3 4 0 430.88 450.83 15.47 o 4 4 0 0.55 -2.72 12.46 o 5 4 0 105.09 80.22 15.19 o 6 4 0 107.48 108.88 15.78 o 7 4 0 399.59 443.70 21.52 o 8 4 0 304.85 284.23 31.25 o 9 4 0 143.81 126.53 26.13 o 10 4 0 411.76 471.41 58.55 o 11 4 0 124.98 198.64 53.80 o 12 4 0 162.65 134.01 56.51 o 13 4 0 41.01 35.19 60.23 o 14 4 0 35.86 140.10 69.37 o 1 5 0 2018.97 2180.08 50.15 o 2 5 0 1827.89 1964.61 47.60 o 3 5 0 9041.33 9680.78 245.89 o 4 5 0 779.53 754.84 22.60 o 5 5 0 229.38 253.19 17.00 o 6 5 0 11.33 5.86 17.02 o 7 5 0 278.33 310.68 21.50 o 8 5 0 338.66 352.32 30.38 o 9 5 0 1468.86 1537.11 66.00 o 10 5 0 4.61 5.75 47.72 o 11 5 0 701.33 796.61 73.10 o 12 5 0 31.99 23.01 56.17 o 13 5 0 70.10 116.07 64.97 o 14 5 0 36.70 126.22 72.42 o 0 6 0 443.82 426.06 40.95 o 1 6 0 5848.26 6652.47 129.95 o 2 6 0 0.24 -23.06 23.06 o 3 6 0 1124.45 1014.71 34.74 o 4 6 0 49.27 24.84 13.81 o 5 6 0 6382.56 6858.96 321.34 o 6 6 0 926.62 1004.22 31.68 o 7 6 0 1202.71 1179.09 62.90 o 8 6 0 12.04 -30.62 33.30 o 9 6 0 1782.75 1809.02 73.92 o 10 6 0 67.25 82.91 52.11 o 11 6 0 124.20 157.36 58.20 o 12 6 0 7.07 -16.24 58.88 o 13 6 0 235.82 185.78 70.05 o 1 7 0 6115.65 6444.47 128.98 o 2 7 0 3.15 -17.30 17.30 o 3 7 0 2835.26 3161.13 74.09 o 4 7 0 82.36 96.64 15.95 o 5 7 0 6366.72 6761.71 114.83 o 6 7 0 216.18 208.01 28.92 o 7 7 0 1436.42 1431.78 54.96 o 8 7 0 6.98 47.89 30.00 o 9 7 0 158.88 133.71 41.03 o 10 7 0 11.38 101.86 54.48 o 11 7 0 1976.58 1763.42 106.61 o 12 7 0 61.27 62.60 62.60 o 13 7 0 124.59 137.05 70.39 o 0 8 0 52.26 57.87 39.93 o 1 8 0 932.38 999.82 47.83 o 2 8 0 63.54 63.87 19.91 o 3 8 0 640.60 608.29 30.88 o 4 8 0 0.00 -22.50 27.55 o 5 8 0 978.21 982.25 30.69 o 6 8 0 0.05 -17.45 27.39 o 7 8 0 439.72 445.57 39.61 o 8 8 0 67.00 28.35 38.53 o 9 8 0 32.17 10.55 47.04 o 10 8 0 15.38 117.43 58.54 o 11 8 0 44.49 -58.89 58.89 o 12 8 0 19.79 49.41 67.34 o 13 8 0 17.31 -30.79 74.11 o 1 9 0 1929.02 2048.28 76.44 o 2 9 0 0.65 -13.76 20.85 o 3 9 0 91.32 52.07 22.32 o 4 9 0 0.01 -16.67 16.67 o 5 9 0 151.78 127.93 28.55 o 6 9 0 12.76 34.41 34.93 o 7 9 0 978.69 988.16 47.18 o 8 9 0 8.27 -23.56 38.95 o 9 9 0 3.31 -31.56 41.87 o 10 9 0 2.06 -66.00 66.00 o 11 9 0 17.12 38.58 64.63 o 12 9 0 5.12 -67.69 68.70 o 0 10 0 315.59 251.77 51.77 o 1 10 0 0.59 12.67 37.56 o 2 10 0 122.01 172.40 36.81 o 3 10 0 36.85 40.97 25.47 o 4 10 0 5.31 -19.79 26.03 o 5 10 0 9.22 13.29 34.18 o 6 10 0 0.10 -15.10 29.30 o 7 10 0 25.94 11.63 31.46 o 8 10 0 29.90 37.08 40.99 o 9 10 0 17.58 49.32 45.45 o 10 10 0 123.72 82.57 55.84 o 11 10 0 37.24 96.44 67.68 o 1 11 0 47.90 26.30 35.15 o 2 11 0 337.18 296.49 42.47 o 3 11 0 6.01 64.30 29.31 o 4 11 0 775.44 686.40 40.66 o 5 11 0 15.92 0.61 29.96 o 6 11 0 16.73 53.55 31.45 o 7 11 0 14.78 -5.81 34.21 o 8 11 0 218.01 139.29 46.79 o 9 11 0 24.20 86.82 48.78 o 10 11 0 113.68 106.02 52.82 o 11 11 0 10.03 -35.54 68.70 o 0 12 0 2112.71 2095.73 124.21 o 1 12 0 682.75 635.75 53.45 o 2 12 0 99.35 76.80 39.06 o 3 12 0 172.98 144.21 41.50 o 4 12 0 387.43 416.83 37.50 o 5 12 0 849.56 799.36 46.08 o 6 12 0 2.95 -3.55 33.34 o 7 12 0 63.71 18.24 36.70 o 8 12 0 3.02 59.39 66.66 o 9 12 0 65.60 29.63 51.39 o 10 12 0 55.21 65.85 55.08 o 1 13 0 0.11 -37.45 37.45 o 2 13 0 878.20 809.32 59.70 o 3 13 0 205.08 225.77 68.02 o 4 13 0 12.74 16.58 42.15 o 5 13 0 66.63 32.67 34.30 o 6 13 0 49.16 -25.02 35.25 o 7 13 0 0.09 -45.03 45.03 o 8 13 0 289.09 276.13 58.38 o 9 13 0 0.91 -26.55 51.71 o 0 14 0 50.58 24.70 58.88 o 1 14 0 8.30 10.89 41.28 o 2 14 0 358.85 312.31 50.22 o 3 14 0 22.32 -18.86 44.16 o 4 14 0 112.34 72.00 45.91 o 5 14 0 6.17 -46.29 46.29 o 6 14 0 226.39 224.40 62.23 o 7 14 0 0.61 55.39 50.26 o 8 14 0 26.46 36.03 51.76 o 1 15 0 4.75 -7.31 45.94 o 2 15 0 141.93 105.41 48.56 o 3 15 0 1.33 -32.97 47.90 o 4 15 0 457.32 353.18 56.18 o 5 15 0 1.71 -35.04 51.58 o 6 15 0 56.34 39.01 54.63 o 7 15 0 1.27 36.55 98.14 o 0 16 0 66.70 93.06 70.73 o 1 16 0 1.76 12.86 50.97 o 2 16 0 20.26 20.62 58.04 o 3 16 0 5.42 -31.59 50.35 o 4 16 0 46.17 20.33 54.94 o 5 16 0 0.02 -42.60 55.91 o 1 17 0 20.32 -22.45 54.42 o 2 17 0 7.70 3.69 56.95 o 3 17 0 0.48 -9.75 59.09 o -14 1 1 26.38 8.12 64.30 o -13 1 1 1.21 19.54 52.11 o -12 1 1 5.83 -31.66 36.97 o -11 1 1 27.14 6.46 39.09 o -10 1 1 41.07 13.66 31.08 o -9 1 1 305.04 326.77 32.00 o -8 1 1 336.42 306.98 18.30 o -7 1 1 306.70 303.22 16.77 o -6 1 1 624.83 660.75 20.12 o -5 1 1 61.12 80.49 10.59 o -4 1 1 23.34 37.06 8.87 o -3 1 1 7732.12 7961.56 138.79 o -2 1 1 1352.93 1326.39 59.14 o -1 1 1 31370.28 21008.71 696.16 o 0 1 1 431.37 211.57 11.84 o 1 1 1 1155.16 1047.73 31.23 o 2 1 1 1857.85 1857.79 62.52 o 3 1 1 18288.10 18991.00 285.72 o 4 1 1 721.75 741.81 20.10 o 5 1 1 590.87 572.55 19.49 o 6 1 1 732.08 790.44 27.99 o 7 1 1 5040.64 5008.30 87.52 o 8 1 1 81.64 61.43 18.58 o 9 1 1 461.40 422.17 28.45 o 10 1 1 148.29 102.23 35.19 o 11 1 1 776.12 757.09 44.85 o 12 1 1 73.63 54.14 53.47 o 13 1 1 111.92 135.36 59.90 o -14 2 1 69.13 78.51 65.99 o -13 2 1 0.12 -54.15 54.15 o -12 2 1 14.13 15.89 47.21 o -11 2 1 832.88 846.53 47.73 o -10 2 1 78.34 23.46 30.45 o -9 2 1 0.13 -20.95 20.95 o -8 2 1 343.29 343.80 19.43 o -7 2 1 2118.97 2164.09 43.96 o -6 2 1 350.38 382.24 21.35 o -5 2 1 5494.45 5864.59 95.13 o -4 2 1 973.33 1018.68 23.08 o -3 2 1 424.15 451.66 15.85 o -2 2 1 304.79 302.77 12.23 o -1 2 1 1177.46 1224.99 84.76 o 0 2 1 478.91 503.84 20.06 o 1 2 1 2791.88 2992.37 87.95 o 2 2 1 1374.04 1472.18 39.78 o 3 2 1 2006.75 1920.76 44.19 o 4 2 1 120.42 125.43 11.82 o 5 2 1 1348.27 1343.42 30.61 o 6 2 1 1324.07 1296.60 31.77 o 7 2 1 2.85 -12.64 23.25 o 8 2 1 55.17 21.84 18.02 o 9 2 1 415.35 337.73 27.61 o 10 2 1 83.57 20.19 30.36 o 11 2 1 12.66 15.57 46.70 o 12 2 1 79.46 91.03 54.14 o 13 2 1 0.49 24.70 60.23 o -14 3 1 23.11 39.59 64.97 o -13 3 1 815.77 724.18 76.15 o -12 3 1 36.64 26.73 51.44 o -11 3 1 222.55 218.63 36.81 o -10 3 1 375.16 359.71 36.42 o -9 3 1 1531.51 1606.81 47.31 o -8 3 1 22.37 15.29 16.79 o -7 3 1 4844.13 4940.54 85.51 o -6 3 1 487.65 530.40 30.81 o -5 3 1 3112.52 3181.39 65.82 o -4 3 1 734.13 776.40 20.25 o -3 3 1 4931.85 5143.32 103.27 o -2 3 1 0.54 -2.69 14.80 o -1 3 1 9012.80 9267.39 188.68 o 0 3 1 3165.19 3168.24 82.32 o 1 3 1 235.41 255.21 15.50 o 2 3 1 79.58 72.32 32.32 o 3 3 1 3335.39 3420.71 71.65 o 4 3 1 2247.02 2241.99 42.53 o 5 3 1 392.59 444.81 19.25 o 6 3 1 117.00 152.87 18.41 o 7 3 1 25.25 3.42 16.16 o 8 3 1 37.05 20.89 18.63 o 9 3 1 34.72 9.30 24.30 o 10 3 1 190.85 121.48 48.05 o 11 3 1 177.04 226.05 52.79 o 12 3 1 78.18 98.81 54.14 o 13 3 1 5.13 105.92 62.94 o -14 4 1 165.87 168.19 69.71 o -13 4 1 274.14 374.28 67.35 o -12 4 1 0.02 87.98 55.16 o -11 4 1 408.16 277.83 57.19 o -10 4 1 1589.87 1583.87 76.47 o -9 4 1 5.83 -23.49 23.49 o -8 4 1 1959.37 1968.82 56.81 o -7 4 1 12.31 -16.69 16.69 o -6 4 1 26.25 2.38 15.70 o -5 4 1 1605.80 1773.36 37.20 o -4 4 1 6006.93 6389.72 182.61 o -3 4 1 12.74 13.46 9.99 o -2 4 1 7550.58 7842.46 146.86 o -1 4 1 1487.79 1585.61 66.65 o 0 4 1 720.70 686.89 21.03 o 1 4 1 1690.99 1792.65 42.28 o 2 4 1 5902.08 6040.11 226.24 o 3 4 1 220.71 255.59 20.91 o 4 4 1 1600.08 1737.83 45.82 o 5 4 1 380.46 381.71 17.37 o 6 4 1 2.36 -14.59 14.59 o 7 4 1 99.53 91.50 17.58 o 8 4 1 152.24 141.10 20.77 o 9 4 1 9.67 -17.47 58.04 o 10 4 1 6.14 39.59 47.38 o 11 4 1 2.79 53.80 49.41 o 12 4 1 83.19 70.73 56.85 o 13 4 1 18.17 -40.61 62.95 o -13 5 1 9.39 74.45 62.27 o -12 5 1 72.63 112.01 58.20 o -11 5 1 661.28 565.12 66.67 o -10 5 1 24.75 56.51 50.09 o -9 5 1 827.80 847.12 37.59 o -8 5 1 1491.61 1535.55 45.60 o -7 5 1 205.26 204.92 20.53 o -6 5 1 40.33 24.52 14.84 o -5 5 1 342.75 348.98 17.86 o -4 5 1 357.48 333.42 18.90 o -3 5 1 7252.62 7543.29 200.18 o -2 5 1 3340.49 3461.20 76.49 o -1 5 1 1670.42 1812.55 43.18 o 0 5 1 1476.10 1463.59 35.84 o 1 5 1 0.96 -12.88 12.88 o 2 5 1 1235.51 1297.04 52.58 o 3 5 1 44.36 75.83 18.29 o 4 5 1 4049.87 4465.89 95.53 o 5 5 1 456.67 490.38 21.03 o 6 5 1 0.51 -10.99 15.41 o 7 5 1 61.51 34.55 23.61 o 8 5 1 827.93 831.07 38.69 o 9 5 1 24.76 -7.32 68.02 o 10 5 1 129.23 154.31 53.80 o 11 5 1 13.90 0.34 53.13 o 12 5 1 60.55 117.77 61.25 o 13 5 1 127.04 111.34 67.68 o -14 6 1 124.62 127.58 72.08 o -13 6 1 64.44 100.51 64.63 o -12 6 1 32.59 10.83 56.51 o -11 6 1 29.97 29.44 54.14 o -10 6 1 125.82 84.60 49.75 o -9 6 1 14.94 48.37 37.87 o -8 6 1 16.32 10.75 21.23 o -7 6 1 117.61 184.88 38.03 o -6 6 1 726.66 741.47 26.19 o -5 6 1 17.32 45.46 23.60 o -4 6 1 114.05 96.25 15.09 o -3 6 1 527.13 612.34 55.33 o -2 6 1 1660.33 1868.52 47.21 o -1 6 1 297.17 320.17 19.47 o 0 6 1 2342.55 2345.21 53.47 o 1 6 1 119.49 126.46 17.45 o 2 6 1 695.15 861.97 58.08 o 3 6 1 537.59 554.43 27.64 o 4 6 1 196.11 175.25 24.37 o 5 6 1 1962.04 2059.01 44.67 o 6 6 1 3593.48 3806.45 135.75 o 7 6 1 83.66 80.32 28.97 o 8 6 1 419.95 416.08 36.88 o 9 6 1 72.73 77.64 39.02 o 10 6 1 32.01 36.21 53.47 o 11 6 1 376.70 429.10 65.99 o 12 6 1 144.82 131.30 64.63 o 13 6 1 88.81 143.14 69.71 o -13 7 1 43.96 96.11 68.36 o -12 7 1 99.29 91.03 61.59 o -11 7 1 22.45 105.24 58.54 o -10 7 1 189.92 275.46 59.22 o -9 7 1 45.53 -30.80 37.39 o -8 7 1 2.62 -30.31 35.49 o -7 7 1 125.48 116.23 21.00 o -6 7 1 1858.40 1996.09 45.78 o -5 7 1 20.73 26.94 40.54 o -4 7 1 961.24 1012.28 41.22 o -3 7 1 20.62 22.65 19.28 o -2 7 1 756.23 929.23 33.42 o -1 7 1 390.41 451.07 24.21 o 0 7 1 462.10 508.08 33.98 o 1 7 1 182.13 232.93 29.07 o 2 7 1 291.66 401.12 25.05 o 3 7 1 90.59 79.04 13.85 o 4 7 1 1324.61 1402.24 34.13 o 5 7 1 54.75 36.51 25.70 o 6 7 1 0.52 3.43 27.30 o 7 7 1 13.14 32.70 30.66 o 8 7 1 1691.54 1722.04 88.00 o 9 7 1 172.09 129.00 42.44 o 10 7 1 358.86 296.78 64.97 o 11 7 1 7.71 71.40 60.57 o 12 7 1 20.63 12.52 64.97 o -13 8 1 0.23 -68.03 68.03 o -12 8 1 56.79 253.46 69.37 o -11 8 1 2.01 142.47 60.23 o -10 8 1 50.46 56.51 54.48 o -9 8 1 24.34 74.84 41.11 o -8 8 1 1571.25 1440.42 67.87 o -7 8 1 3.44 10.12 32.17 o -6 8 1 248.46 229.97 21.59 o -5 8 1 21.36 3.16 22.36 o -4 8 1 275.06 251.16 24.32 o -3 8 1 0.42 -19.51 19.51 o -2 8 1 678.56 711.32 34.84 o -1 8 1 55.32 32.70 29.91 o 0 8 1 6237.69 6625.85 176.73 o 1 8 1 51.90 37.63 25.83 o 2 8 1 584.41 524.45 29.25 o 3 8 1 2.70 -22.18 22.18 o 4 8 1 461.60 468.44 30.97 o 5 8 1 86.42 96.23 31.80 o 6 8 1 840.21 890.96 43.26 o 7 8 1 175.67 194.95 39.59 o 8 8 1 45.90 56.66 55.33 o 9 8 1 115.12 105.14 59.05 o 10 8 1 544.66 652.68 58.95 o 11 8 1 6.35 -61.60 61.60 o 12 8 1 52.28 -10.83 67.00 o -12 9 1 315.15 277.15 72.42 o -11 9 1 89.48 -1.69 59.22 o -10 9 1 58.58 20.64 57.19 o -9 9 1 4.10 -22.87 77.67 o -8 9 1 25.58 -40.64 45.35 o -7 9 1 71.24 56.75 29.86 o -6 9 1 3210.29 3120.59 81.69 o -5 9 1 87.73 54.60 19.91 o -4 9 1 358.38 296.79 28.69 o -3 9 1 1.84 -21.28 21.52 o -2 9 1 2.71 -5.27 20.78 o -1 9 1 89.15 101.71 21.36 o 0 9 1 4674.61 4746.29 137.96 o 1 9 1 111.25 100.91 29.15 o 2 9 1 640.45 593.39 41.88 o 3 9 1 3.60 -22.39 22.39 o 4 9 1 91.82 53.76 31.82 o 5 9 1 132.74 70.58 30.15 o 6 9 1 727.40 712.04 42.90 o 7 9 1 109.26 89.69 32.88 o 8 9 1 0.37 42.73 40.63 o 9 9 1 0.11 -8.96 44.35 o 10 9 1 13.94 37.81 47.83 o 11 9 1 4.97 24.36 64.63 o 12 9 1 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