#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203460.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_2203460_Fobs loop_ _publ_author_name 'Du, Miao' 'Zhao, Xiao-Jun' 'Li, Cheng-Peng' _publ_section_title ; 2,5-Bis(4-pyridyl)-1,3,4-thiadiazole ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o706 _journal_page_last o707 _journal_volume 60 _journal_year 2004 _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 105.855 _cell_angle_gamma 90.000 _cell_length_a 26.1792 _cell_length_b 5.8223 _cell_length_c 7.1688 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7999 _[local]_cod_data_source_file lh6185Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.30 _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 2451.62 0.36 0.63 o 4 0 0 1.54 1.09 1.72 o 6 0 0 12645.36 11801.14 132.01 o 8 0 0 671.61 668.11 12.84 o 10 0 0 6710.27 7088.13 83.73 o 12 0 0 1034.45 1195.70 21.43 o 14 0 0 73.60 130.18 6.57 o 16 0 0 111.58 106.32 6.85 o 18 0 0 139.62 119.65 11.17 o 20 0 0 1163.38 1144.53 21.06 o 22 0 0 214.66 233.77 12.52 o 24 0 0 261.68 298.29 14.21 o 26 0 0 74.05 81.83 16.55 o 28 0 0 322.03 394.14 26.76 o 30 0 0 344.77 415.11 28.48 o 1 1 0 845.15 1060.43 8.80 o 3 1 0 119.30 185.27 4.79 o 5 1 0 48.94 78.14 3.98 o 7 1 0 537.93 478.50 6.52 o 9 1 0 1021.61 996.80 11.12 o 11 1 0 4127.96 4316.47 51.91 o 13 1 0 1822.51 1942.33 27.59 o 15 1 0 94.14 87.41 6.95 o 17 1 0 3355.86 3451.58 31.94 o 19 1 0 1749.33 1790.44 21.32 o 21 1 0 210.45 194.22 10.30 o 23 1 0 494.90 465.08 15.23 o 25 1 0 795.31 741.68 15.19 o 27 1 0 22.98 56.94 7.97 o 29 1 0 74.78 91.36 10.50 o 31 1 0 0.77 -18.26 18.26 o 0 2 0 1960.96 1898.24 27.35 o 2 2 0 46.92 44.17 7.79 o 4 2 0 718.49 835.55 12.77 o 6 2 0 3118.79 3412.91 24.79 o 8 2 0 294.90 317.37 6.79 o 10 2 0 1509.14 1722.79 20.06 o 12 2 0 67.44 75.84 5.91 o 14 2 0 145.82 131.77 4.67 o 16 2 0 38.17 32.50 6.01 o 18 2 0 415.12 415.16 11.68 o 20 2 0 977.32 963.47 18.21 o 22 2 0 0.54 1.51 6.75 o 24 2 0 143.20 147.94 10.87 o 26 2 0 7.95 24.15 19.89 o 28 2 0 10.08 14.32 9.18 o 30 2 0 9.17 12.66 12.47 o 1 3 0 310.08 253.92 6.46 o 3 3 0 169.27 152.04 5.36 o 5 3 0 2573.14 2743.78 41.15 o 7 3 0 1425.06 1511.00 14.83 o 9 3 0 1544.55 1569.60 16.51 o 11 3 0 73.24 67.72 8.40 o 13 3 0 669.94 600.47 44.58 o 15 3 0 1966.81 1810.55 30.11 o 17 3 0 0.34 13.88 7.96 o 19 3 0 9.69 4.28 7.39 o 21 3 0 2.35 10.30 6.72 o 23 3 0 12.82 9.52 7.09 o 25 3 0 37.17 31.02 7.89 o 27 3 0 86.33 78.13 10.84 o 0 4 0 607.48 566.47 14.65 o 2 4 0 1399.81 1318.46 16.07 o 4 4 0 676.69 526.44 9.85 o 6 4 0 495.83 445.03 8.82 o 8 4 0 250.88 223.96 15.30 o 10 4 0 296.65 276.86 10.61 o 12 4 0 226.02 207.07 9.84 o 14 4 0 0.56 12.97 7.97 o 16 4 0 993.28 1014.03 23.85 o 18 4 0 568.23 594.41 18.99 o 20 4 0 182.07 181.35 11.78 o 22 4 0 319.11 274.03 14.90 o 24 4 0 228.68 213.38 14.17 o 26 4 0 591.19 624.29 21.91 o 1 5 0 462.87 515.37 17.01 o 3 5 0 31.45 53.20 8.12 o 5 5 0 416.21 381.50 13.37 o 7 5 0 560.51 569.71 15.53 o 9 5 0 312.11 338.61 12.63 o 11 5 0 75.79 75.46 9.94 o 13 5 0 79.63 106.67 8.71 o 15 5 0 35.14 15.82 10.62 o 17 5 0 355.24 317.04 15.91 o 19 5 0 144.00 134.57 12.47 o 21 5 0 35.04 58.52 11.06 o 0 6 0 82.08 72.06 22.24 o 2 6 0 182.23 179.38 10.75 o 4 6 0 40.64 37.68 13.18 o 6 6 0 25.19 25.57 8.27 o 8 6 0 22.79 21.62 10.36 o 10 6 0 79.58 71.04 9.00 o 12 6 0 18.29 28.11 13.86 o 14 6 0 85.48 81.24 25.69 o 16 6 0 7.63 -4.10 20.16 o 1 7 0 67.35 121.76 20.48 o 3 7 0 204.70 226.89 19.53 o 5 7 0 55.07 103.96 32.78 o 7 7 0 108.95 139.00 11.61 o -31 1 1 13.95 2.04 12.11 o -29 1 1 318.81 345.15 14.64 o -27 1 1 63.02 74.86 9.46 o -25 1 1 312.78 300.55 15.19 o -23 1 1 512.96 494.88 17.49 o -21 1 1 1021.03 962.45 16.66 o -19 1 1 1990.58 1933.51 23.74 o -17 1 1 387.93 408.89 11.41 o -15 1 1 744.23 703.70 11.55 o -13 1 1 311.69 336.59 7.66 o -11 1 1 1213.99 1245.87 14.36 o -9 1 1 2162.22 2339.53 25.71 o -7 1 1 71.60 84.82 4.02 o -5 1 1 2149.84 2070.35 22.49 o -3 1 1 2282.96 2624.94 26.32 o -1 1 1 16793.76 17970.05 128.43 o 1 1 1 13106.22 13770.31 124.72 o 3 1 1 739.92 835.48 8.81 o 5 1 1 1350.70 1297.52 11.65 o 7 1 1 513.39 630.91 7.31 o 9 1 1 3093.04 3457.72 38.94 o 11 1 1 675.36 716.30 8.88 o 13 1 1 104.03 131.66 4.64 o 15 1 1 350.24 352.89 7.14 o 17 1 1 110.27 130.28 7.70 o 19 1 1 2444.72 2419.11 25.90 o 21 1 1 666.40 647.26 13.04 o 23 1 1 162.84 158.24 8.17 o 25 1 1 262.60 276.31 14.41 o 27 1 1 49.56 80.94 11.54 o 29 1 1 238.37 268.70 21.88 o -30 2 1 157.36 163.81 21.29 o -28 2 1 125.32 154.34 16.59 o -26 2 1 106.73 107.42 11.67 o -24 2 1 794.49 769.93 27.98 o -22 2 1 249.26 225.07 11.91 o -20 2 1 99.38 108.45 9.25 o -18 2 1 837.02 807.83 18.76 o -16 2 1 456.83 407.32 9.26 o -14 2 1 1266.07 1163.89 15.04 o -12 2 1 679.21 577.68 11.70 o -10 2 1 2156.08 2027.59 20.37 o -8 2 1 4182.59 4316.40 31.36 o -6 2 1 3776.06 3819.94 52.43 o -4 2 1 3023.26 3029.85 32.42 o -2 2 1 248.30 181.26 4.93 o 0 2 1 2095.26 1913.15 21.18 o 2 2 1 2990.99 2886.00 31.06 o 4 2 1 920.89 851.28 8.49 o 6 2 1 2533.25 2435.08 21.71 o 8 2 1 3671.15 3750.64 38.37 o 10 2 1 1513.37 1396.42 19.14 o 12 2 1 1331.43 1279.87 18.86 o 14 2 1 390.39 372.71 16.33 o 16 2 1 244.08 214.06 11.24 o 18 2 1 911.91 908.14 17.81 o 20 2 1 133.38 136.26 8.94 o 22 2 1 92.58 73.26 8.92 o 24 2 1 368.04 361.21 17.18 o 26 2 1 54.37 52.96 9.33 o 28 2 1 159.52 207.82 17.57 o -29 3 1 15.52 11.53 13.61 o -27 3 1 343.06 340.94 18.31 o -25 3 1 232.44 254.63 14.28 o -23 3 1 599.51 545.07 18.00 o -21 3 1 407.01 400.29 15.26 o -19 3 1 13.83 18.58 7.94 o -17 3 1 2971.97 2820.33 40.19 o -15 3 1 640.93 565.93 17.22 o -13 3 1 52.86 47.23 6.79 o -11 3 1 311.89 260.12 7.02 o -9 3 1 132.09 205.39 6.34 o -7 3 1 2276.39 2411.38 21.53 o -5 3 1 25.54 19.15 3.93 o -3 3 1 768.91 1038.54 16.18 o -1 3 1 450.95 424.66 7.03 o 1 3 1 374.79 339.11 10.27 o 3 3 1 286.58 423.07 7.45 o 5 3 1 32.28 29.42 3.88 o 7 3 1 887.88 952.38 15.62 o 9 3 1 6.09 22.40 5.05 o 11 3 1 315.53 268.44 10.26 o 13 3 1 125.62 117.07 9.72 o 15 3 1 395.17 390.45 14.25 o 17 3 1 1003.37 928.77 29.07 o 19 3 1 194.79 178.18 11.39 o 21 3 1 349.23 342.62 18.49 o 23 3 1 56.80 56.35 16.68 o 25 3 1 366.28 356.61 17.95 o 27 3 1 212.91 226.77 17.04 o -26 4 1 39.67 40.60 9.49 o -24 4 1 0.58 9.49 8.34 o -22 4 1 119.57 124.50 17.81 o -20 4 1 161.50 149.53 11.36 o -18 4 1 192.13 213.76 12.09 o -16 4 1 580.82 540.01 17.48 o -14 4 1 1305.36 1208.13 21.12 o -12 4 1 0.14 15.75 6.41 o -10 4 1 88.85 81.68 7.51 o -8 4 1 19.08 25.90 4.59 o -6 4 1 56.91 55.73 5.85 o -4 4 1 0.02 0.34 5.51 o -2 4 1 393.15 431.74 9.43 o 0 4 1 507.87 540.49 10.35 o 2 4 1 1851.53 1913.32 19.93 o 4 4 1 316.47 332.77 7.73 o 6 4 1 136.79 155.92 18.15 o 8 4 1 117.51 120.72 8.29 o 10 4 1 77.14 71.72 7.55 o 12 4 1 10.27 29.68 13.40 o 14 4 1 1637.72 1436.30 29.24 o 16 4 1 373.45 381.89 15.77 o 18 4 1 288.79 262.33 13.95 o 20 4 1 179.99 167.93 12.56 o 22 4 1 56.15 41.73 16.09 o 24 4 1 3.02 13.88 12.39 o -23 5 1 17.21 8.36 19.35 o -21 5 1 142.39 128.37 12.36 o -19 5 1 186.04 173.29 36.08 o -17 5 1 7.89 20.08 8.04 o -15 5 1 2.83 -4.90 9.65 o -13 5 1 69.95 67.00 10.12 o -11 5 1 25.54 44.95 10.38 o -9 5 1 112.49 119.72 9.16 o -7 5 1 114.36 103.35 8.69 o -5 5 1 384.99 339.63 15.97 o -3 5 1 2843.67 2803.39 28.12 o -1 5 1 424.47 426.51 10.60 o 1 5 1 642.28 671.08 17.05 o 3 5 1 2775.68 2668.91 34.55 o 5 5 1 220.62 209.00 11.56 o 7 5 1 88.81 88.15 13.17 o 9 5 1 141.97 144.07 9.49 o 11 5 1 43.72 54.49 16.95 o 13 5 1 0.69 7.52 8.78 o 15 5 1 1.01 -8.21 13.38 o 17 5 1 118.89 137.63 16.00 o 19 5 1 12.41 1.02 9.61 o 21 5 1 80.86 75.40 16.09 o -18 6 1 106.24 110.12 34.22 o -16 6 1 307.20 318.40 16.32 o -14 6 1 247.32 275.12 22.86 o -12 6 1 202.50 224.86 12.12 o -10 6 1 265.13 274.60 14.79 o -8 6 1 988.49 899.97 20.31 o -6 6 1 0.64 8.04 7.53 o -4 6 1 69.30 53.93 8.79 o -2 6 1 275.50 304.67 20.41 o 0 6 1 81.72 93.39 9.52 o 2 6 1 85.99 88.16 9.68 o 4 6 1 17.30 14.96 8.09 o 6 6 1 39.55 42.28 8.82 o 8 6 1 496.08 478.18 15.71 o 10 6 1 236.44 258.98 16.00 o 12 6 1 328.55 356.04 25.45 o 14 6 1 156.15 184.32 17.13 o 16 6 1 162.82 176.86 17.04 o -7 7 1 13.16 34.19 14.83 o -5 7 1 139.17 143.48 20.12 o -3 7 1 35.86 74.28 16.29 o -1 7 1 2.32 -20.39 20.39 o 1 7 1 18.79 12.81 14.21 o 3 7 1 147.17 195.89 18.79 o 5 7 1 48.22 83.31 12.44 o -32 0 2 75.40 61.67 19.80 o -30 0 2 412.12 438.71 31.10 o -28 0 2 363.63 423.10 17.79 o -26 0 2 0.25 10.88 12.48 o -24 0 2 699.73 744.98 20.52 o -22 0 2 888.72 855.09 26.40 o -20 0 2 130.34 114.29 11.94 o -18 0 2 127.88 125.86 11.48 o -16 0 2 1600.43 1565.43 32.28 o -14 0 2 931.62 1161.16 25.95 o -12 0 2 1226.36 1602.41 30.29 o -10 0 2 7730.57 8019.90 98.56 o -8 0 2 522.32 527.96 14.92 o -6 0 2 10011.92 10456.70 122.52 o -4 0 2 0.21 3.89 5.61 o -2 0 2 5396.20 5589.27 55.78 o 0 0 2 84274.08 89839.39 801.44 o 2 0 2 1997.29 2168.76 32.37 o 4 0 2 2648.54 2700.28 32.17 o 6 0 2 2113.30 2034.09 20.52 o 8 0 2 398.21 366.19 8.02 o 10 0 2 1807.14 1773.26 20.19 o 12 0 2 28.01 37.78 6.43 o 14 0 2 63.96 63.01 6.18 o 16 0 2 440.85 475.30 16.55 o 18 0 2 411.83 415.05 19.12 o 20 0 2 2034.52 2095.64 65.37 o 22 0 2 9.45 -1.72 19.17 o 24 0 2 94.45 100.73 24.32 o 26 0 2 131.26 102.26 23.87 o 28 0 2 195.33 240.51 30.11 o -31 1 2 0.44 9.86 10.16 o -29 1 2 95.35 101.50 12.51 o -27 1 2 53.39 67.19 11.16 o -25 1 2 919.82 866.46 23.50 o -23 1 2 305.82 273.88 10.52 o -21 1 2 1.66 -3.99 6.05 o -19 1 2 1660.07 1659.66 25.04 o -17 1 2 1744.44 1717.72 21.79 o -15 1 2 1115.59 1068.35 15.82 o -13 1 2 1983.76 2148.86 23.16 o -11 1 2 1669.17 1739.47 19.40 o -9 1 2 869.73 852.87 12.20 o -7 1 2 157.56 148.56 5.50 o -5 1 2 3087.55 3121.05 23.54 o -3 1 2 1669.65 2055.47 15.65 o -1 1 2 8470.63 9851.07 63.41 o 1 1 2 3176.55 3176.13 22.88 o 3 1 2 2.09 16.47 6.52 o 5 1 2 1058.81 1285.14 12.45 o 7 1 2 717.94 741.28 9.31 o 9 1 2 772.78 798.62 8.56 o 11 1 2 2056.24 2034.75 15.93 o 13 1 2 794.80 810.47 9.56 o 15 1 2 101.47 93.41 5.76 o 17 1 2 2033.01 2026.63 24.55 o 19 1 2 581.89 594.60 13.39 o 21 1 2 62.52 59.64 7.11 o 23 1 2 329.58 332.25 31.69 o 25 1 2 232.30 253.17 20.08 o 27 1 2 24.57 3.80 31.10 o -30 2 2 14.68 18.35 14.11 o -28 2 2 7.79 14.07 10.61 o -26 2 2 17.28 16.46 9.67 o -24 2 2 49.20 47.31 10.26 o -22 2 2 37.73 56.23 10.03 o -20 2 2 2473.69 2357.26 38.44 o -18 2 2 239.24 239.57 9.02 o -16 2 2 472.01 454.90 11.20 o -14 2 2 600.25 599.22 12.25 o -12 2 2 0.28 11.27 6.25 o -10 2 2 720.68 793.67 12.87 o -8 2 2 508.25 560.82 9.44 o -6 2 2 1498.86 1703.76 16.88 o -4 2 2 358.16 456.39 7.26 o -2 2 2 281.73 268.15 5.85 o 0 2 2 62.71 49.57 4.01 o 2 2 2 102.05 91.82 4.24 o 4 2 2 7.77 15.56 3.38 o 6 2 2 1335.14 1519.17 12.55 o 8 2 2 21.76 31.43 5.69 o 10 2 2 1231.64 1429.28 19.12 o 12 2 2 248.66 252.09 9.06 o 14 2 2 5.23 9.56 5.53 o 16 2 2 75.16 72.23 7.49 o 18 2 2 188.59 181.29 9.10 o 20 2 2 144.52 120.66 10.56 o 22 2 2 105.75 97.64 9.69 o 24 2 2 100.92 113.95 9.31 o 26 2 2 60.96 76.49 23.24 o -29 3 2 148.06 145.47 19.08 o -27 3 2 25.99 23.72 11.12 o -25 3 2 136.33 131.03 12.58 o -23 3 2 45.09 62.09 11.12 o -21 3 2 8.21 4.47 8.83 o -19 3 2 24.97 21.62 8.90 o -17 3 2 26.63 26.71 9.08 o -15 3 2 2398.58 2342.90 28.40 o -13 3 2 375.59 335.78 13.17 o -11 3 2 80.66 72.78 4.99 o -9 3 2 1775.74 1808.32 19.62 o -7 3 2 1288.95 1358.15 16.26 o -5 3 2 1185.35 1256.40 23.69 o -3 3 2 280.08 233.11 7.18 o -1 3 2 672.16 595.75 9.28 o 1 3 2 0.19 4.69 6.83 o 3 3 2 181.33 172.52 5.60 o 5 3 2 2454.31 2488.59 25.14 o 7 3 2 625.32 652.38 11.98 o 9 3 2 571.75 595.66 13.20 o 11 3 2 268.74 273.07 10.37 o 13 3 2 636.59 576.91 14.00 o 15 3 2 725.00 655.21 16.80 o 17 3 2 0.06 13.40 7.16 o 19 3 2 0.21 -1.93 7.24 o 21 3 2 0.58 -7.13 7.39 o 23 3 2 0.04 -10.45 13.26 o 25 3 2 19.72 24.63 14.35 o -26 4 2 695.71 689.65 25.27 o -24 4 2 188.90 206.40 15.37 o -22 4 2 552.19 477.52 20.35 o -20 4 2 164.39 185.85 27.40 o -18 4 2 539.29 551.78 15.16 o -16 4 2 775.44 792.47 21.17 o -14 4 2 32.26 44.94 7.01 o -12 4 2 447.51 429.69 13.05 o -10 4 2 11.84 6.79 5.02 o -8 4 2 269.77 241.26 8.15 o -6 4 2 903.27 773.45 15.71 o -4 4 2 562.79 477.39 10.78 o -2 4 2 722.69 658.70 12.38 o 0 4 2 473.51 466.81 10.73 o 2 4 2 1581.98 1499.58 20.53 o 4 4 2 512.64 447.32 11.82 o 6 4 2 100.35 89.90 8.91 o 8 4 2 223.40 241.58 11.80 o 10 4 2 343.02 387.07 14.30 o 12 4 2 68.35 60.75 8.39 o 14 4 2 1.11 14.59 14.80 o 16 4 2 524.09 599.14 23.79 o 18 4 2 341.00 362.04 14.60 o 20 4 2 152.78 152.00 10.82 o 22 4 2 175.32 175.55 25.35 o -23 5 2 122.40 112.83 15.69 o -21 5 2 51.58 21.97 15.60 o -19 5 2 64.34 70.45 12.83 o -17 5 2 236.07 221.59 17.02 o -15 5 2 24.41 38.84 7.95 o -13 5 2 27.07 39.65 7.31 o -11 5 2 11.46 24.33 12.70 o -9 5 2 516.93 504.21 14.74 o -7 5 2 260.25 296.00 8.50 o -5 5 2 174.71 144.40 8.34 o -3 5 2 42.59 63.83 8.54 o -1 5 2 112.57 152.79 25.10 o 1 5 2 686.57 740.74 18.12 o 3 5 2 16.13 28.23 8.55 o 5 5 2 284.78 242.32 16.59 o 7 5 2 387.50 375.55 30.79 o 9 5 2 63.27 90.00 16.00 o 11 5 2 292.39 321.01 16.59 o 13 5 2 60.83 74.21 18.69 o 15 5 2 153.20 120.85 17.91 o 17 5 2 260.33 262.82 30.96 o 19 5 2 143.36 173.53 30.14 o -18 6 2 34.55 24.64 14.12 o -16 6 2 28.48 29.52 10.03 o -14 6 2 73.27 69.67 9.14 o -12 6 2 2.38 4.76 8.42 o -10 6 2 6.11 13.34 7.01 o -8 6 2 19.14 6.86 8.80 o -6 6 2 130.88 132.38 15.32 o -4 6 2 67.40 61.40 17.95 o -2 6 2 221.44 191.64 15.87 o 0 6 2 18.54 3.72 10.12 o 2 6 2 41.07 48.45 10.89 o 4 6 2 3.74 -3.34 9.77 o 6 6 2 20.30 29.12 10.73 o 8 6 2 0.69 -10.81 10.81 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