#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204819.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_2204819_Fobs loop_ _publ_author_name 'Yang, Jian-Guo' 'Pan, Fu-You' _publ_section_title ; 3-[(4-Bromo-2-thienyl)methylenehydrazinocarbonyl]-1H-1,2,4-triazole ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2342 _journal_page_last o2344 _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 100.312 _cell_angle_gamma 90.000 _cell_length_a 7.3236 _cell_length_b 7.6535 _cell_length_c 18.7609 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file wn6294Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd24394 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.60 _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 3284.89 2572.69 29.49 o 2 0 0 32666.15 30696.94 2700.58 o 3 0 0 416.10 376.19 32.44 o 4 0 0 135.39 145.75 19.84 o 5 0 0 236.78 233.84 27.63 o 6 0 0 24.83 26.82 11.69 o 7 0 0 145.80 181.91 32.10 o 8 0 0 5.53 0.37 29.99 o 1 1 0 133.18 117.24 5.26 o 2 1 0 33173.04 31137.61 2607.89 o 3 1 0 1480.07 1430.63 90.45 o 4 1 0 4116.63 4040.94 282.83 o 5 1 0 892.05 860.22 60.66 o 6 1 0 451.50 426.73 29.20 o 7 1 0 171.53 175.79 15.60 o 8 1 0 95.67 120.50 24.52 o 9 1 0 15.40 9.29 34.20 o 0 2 0 185.28 285.26 13.76 o 1 2 0 551.00 705.89 55.87 o 2 2 0 3.51 1.39 5.60 o 3 2 0 1809.80 1830.87 139.33 o 4 2 0 470.06 488.04 36.07 o 5 2 0 541.37 489.73 38.74 o 6 2 0 0.08 12.75 11.75 o 7 2 0 18.60 9.65 13.33 o 8 2 0 0.10 8.32 22.34 o 9 2 0 3.55 0.74 35.44 o 1 3 0 1741.66 1971.31 175.10 o 2 3 0 7330.24 8017.86 1265.03 o 3 3 0 2604.95 2584.27 464.95 o 4 3 0 1938.62 1861.30 142.23 o 5 3 0 147.19 142.16 13.00 o 6 3 0 801.99 754.78 53.50 o 7 3 0 17.86 18.91 14.58 o 8 3 0 111.33 104.20 21.98 o 0 4 0 19698.70 25573.35 192.32 o 1 4 0 6736.75 7717.10 730.08 o 2 4 0 5129.22 6025.30 514.51 o 3 4 0 320.68 343.59 20.92 o 4 4 0 197.49 211.88 20.63 o 5 4 0 320.25 315.14 36.77 o 6 4 0 3.78 3.47 15.77 o 7 4 0 13.07 -0.13 23.37 o 8 4 0 148.17 191.27 31.36 o 1 5 0 303.55 331.68 32.87 o 2 5 0 243.01 273.60 21.38 o 3 5 0 1980.63 2044.08 306.51 o 4 5 0 445.73 507.23 35.89 o 5 5 0 263.37 277.49 22.07 o 6 5 0 559.90 612.56 48.51 o 7 5 0 158.24 192.40 32.07 o 0 6 0 1711.57 1858.79 54.52 o 1 6 0 401.52 381.37 34.26 o 2 6 0 91.49 73.30 16.66 o 3 6 0 42.37 38.13 17.29 o 4 6 0 259.03 295.40 68.40 o 5 6 0 115.95 129.35 27.94 o 6 6 0 2.08 0.55 26.15 o 7 6 0 25.52 5.82 27.57 o 1 7 0 20.13 15.56 16.34 o 2 7 0 1578.56 1524.63 279.44 o 3 7 0 462.12 479.88 79.56 o 4 7 0 295.26 329.54 40.58 o 5 7 0 206.71 252.15 34.04 o 6 7 0 45.26 15.77 29.80 o 0 8 0 1751.07 1293.10 61.34 o 1 8 0 660.52 530.87 44.73 o 2 8 0 390.30 413.44 32.47 o 3 8 0 691.41 685.72 111.84 o 4 8 0 42.77 43.62 38.17 o 5 8 0 44.25 29.04 30.42 o 1 9 0 1.19 -2.48 20.24 o 2 9 0 18.88 10.16 31.10 o 3 9 0 6.05 -22.93 36.80 o -9 1 1 8.78 -10.04 33.83 o -8 1 1 15.79 23.41 21.90 o -7 1 1 22.71 33.49 15.14 o -6 1 1 72.06 77.84 12.00 o -5 1 1 139.99 147.31 13.55 o -4 1 1 5031.52 4628.64 477.87 o -3 1 1 1118.47 939.16 98.46 o -2 1 1 40642.21 36599.86 3562.41 o -1 1 1 2265.87 2239.64 250.94 o 0 1 1 1103.78 1528.52 94.30 o 1 1 1 75.65 70.86 5.31 o 2 1 1 995.10 1046.79 57.53 o 3 1 1 596.20 512.67 41.39 o 4 1 1 22.46 21.29 5.46 o 5 1 1 264.22 267.41 19.79 o 6 1 1 28.65 34.11 9.55 o 7 1 1 224.00 224.68 23.47 o 8 1 1 91.75 98.39 34.33 o -9 2 1 12.32 9.05 35.94 o -8 2 1 300.11 336.64 43.89 o -7 2 1 249.88 289.98 18.89 o -6 2 1 1915.89 1909.10 142.93 o -5 2 1 726.62 701.58 47.45 o -4 2 1 7559.77 7632.27 629.20 o -3 2 1 223.56 199.99 18.66 o -2 2 1 1648.56 1671.11 147.66 o -1 2 1 2014.18 2128.31 176.80 o 0 2 1 16873.96 23228.20 763.96 o 1 2 1 8972.75 10594.99 935.97 o 2 2 1 2905.88 2805.22 154.97 o 3 2 1 3026.91 2822.68 188.68 o 4 2 1 2302.13 2099.35 122.86 o 5 2 1 835.78 824.70 63.88 o 6 2 1 380.96 371.52 19.45 o 7 2 1 41.61 41.91 14.18 o 8 2 1 7.80 2.93 22.20 o -8 3 1 1.72 2.95 23.39 o -7 3 1 28.07 27.18 14.74 o -6 3 1 3.53 5.30 12.24 o -5 3 1 521.17 463.35 45.82 o -4 3 1 1748.27 1763.33 157.29 o -3 3 1 2003.41 1925.83 315.99 o -2 3 1 5899.39 6555.81 1029.77 o -1 3 1 6078.14 7325.45 636.10 o 0 3 1 2543.78 3220.62 33.64 o 1 3 1 2616.28 3267.56 303.52 o 2 3 1 186.82 215.16 13.30 o 3 3 1 0.82 6.67 8.41 o 4 3 1 13.25 18.80 10.15 o 5 3 1 271.93 275.24 24.24 o 6 3 1 541.23 537.92 39.27 o 7 3 1 357.88 393.26 26.84 o 8 3 1 85.97 110.86 27.72 o -8 4 1 1.45 8.93 25.72 o -7 4 1 35.59 45.57 18.84 o -6 4 1 75.28 83.51 17.91 o -5 4 1 12.01 11.94 14.11 o -4 4 1 222.29 207.53 39.16 o -3 4 1 22.75 26.16 11.84 o -2 4 1 404.02 421.00 36.49 o -1 4 1 730.57 855.10 61.70 o 0 4 1 916.11 1057.25 40.77 o 1 4 1 17.79 43.03 10.43 o 2 4 1 156.90 171.16 14.42 o 3 4 1 464.53 475.65 60.10 o 4 4 1 351.38 329.00 41.39 o 5 4 1 283.20 304.52 39.48 o 6 4 1 10.25 13.94 21.38 o 7 4 1 21.16 4.38 23.76 o 8 4 1 17.91 12.87 26.36 o -7 5 1 23.69 17.78 26.10 o -6 5 1 26.91 34.23 17.99 o -5 5 1 600.68 642.26 44.93 o -4 5 1 1514.79 1481.23 224.73 o -3 5 1 1756.47 1724.76 378.08 o -2 5 1 5349.84 5428.37 809.81 o -1 5 1 1179.88 1211.69 113.12 o 0 5 1 184.77 240.83 24.54 o 1 5 1 140.76 162.38 11.94 o 2 5 1 154.23 142.78 17.04 o 3 5 1 629.27 600.27 70.88 o 4 5 1 5.17 9.07 13.32 o 5 5 1 20.92 14.15 15.81 o 6 5 1 27.87 33.00 24.48 o 7 5 1 133.32 138.67 30.84 o -7 6 1 167.80 197.31 33.78 o -6 6 1 327.63 371.05 36.15 o -5 6 1 355.64 399.99 39.13 o -4 6 1 1082.51 1074.14 212.58 o -3 6 1 281.53 280.07 32.84 o -2 6 1 62.30 70.68 16.87 o -1 6 1 1771.95 1629.31 217.29 o 0 6 1 1718.58 2016.98 39.39 o 1 6 1 5239.31 5140.59 387.78 o 2 6 1 1404.64 1421.62 204.16 o 3 6 1 1233.21 1235.22 186.37 o 4 6 1 966.11 946.18 51.77 o 5 6 1 779.36 913.14 57.56 o 6 6 1 75.40 94.58 29.58 o 7 6 1 40.40 46.34 29.73 o -6 7 1 85.22 131.25 33.20 o -5 7 1 430.69 479.58 40.57 o -4 7 1 140.84 161.11 25.63 o -3 7 1 919.58 910.68 158.74 o -2 7 1 691.30 705.33 139.78 o -1 7 1 735.28 788.44 119.89 o 0 7 1 927.56 986.17 203.91 o 1 7 1 227.79 249.60 49.69 o 2 7 1 363.10 400.61 78.13 o 3 7 1 9.42 20.64 18.61 o 4 7 1 297.94 328.77 40.09 o 5 7 1 107.01 176.60 32.21 o 6 7 1 511.61 588.04 46.13 o -5 8 1 8.06 6.58 32.40 o -4 8 1 348.93 427.03 54.40 o -3 8 1 3.26 10.73 22.38 o -2 8 1 8.26 0.44 20.00 o -1 8 1 22.61 28.35 20.10 o 0 8 1 18.91 15.77 17.78 o 1 8 1 166.52 120.70 30.36 o 2 8 1 862.76 803.87 139.84 o 3 8 1 18.50 16.61 34.08 o 4 8 1 646.13 733.34 46.27 o 5 8 1 13.49 8.65 29.57 o -3 9 1 113.42 142.62 28.48 o -2 9 1 390.13 357.88 45.11 o -1 9 1 535.17 445.37 48.20 o 0 9 1 3.67 6.89 20.09 o 1 9 1 157.38 120.08 24.92 o 3 9 1 77.32 83.03 42.63 o -9 0 2 2.38 3.10 34.45 o -8 0 2 148.27 139.41 35.32 o -7 0 2 285.18 287.99 36.06 o -6 0 2 2381.16 2056.44 63.32 o -5 0 2 2120.83 1504.14 199.57 o -4 0 2 1105.00 897.30 22.22 o -3 0 2 3940.27 3452.52 274.61 o -2 0 2 19107.54 20314.20 2523.29 o -1 0 2 320.04 356.99 79.68 o 0 0 2 113.72 125.93 8.01 o 1 0 2 46.97 57.15 7.01 o 2 0 2 2464.68 1851.18 235.72 o 3 0 2 483.51 458.57 61.79 o 4 0 2 4627.48 3687.08 475.68 o 5 0 2 1298.92 1124.17 137.33 o 6 0 2 2594.74 2139.61 267.83 o 7 0 2 207.10 193.09 31.66 o -9 1 2 17.63 27.12 25.17 o -8 1 2 101.34 124.54 25.32 o -7 1 2 62.40 86.64 16.59 o -6 1 2 20.34 27.62 11.18 o -5 1 2 7.19 10.29 5.72 o -4 1 2 4338.84 3865.03 431.06 o -3 1 2 1824.53 1532.96 172.81 o -2 1 2 245.67 297.18 44.75 o -1 1 2 4146.79 4277.36 523.18 o 0 1 2 397.88 600.25 30.05 o 1 1 2 571.74 550.67 48.05 o 2 1 2 4026.92 3478.51 296.90 o 3 1 2 628.57 604.43 61.74 o 4 1 2 380.10 339.04 37.36 o 5 1 2 4.91 4.87 5.60 o 6 1 2 317.84 273.70 23.31 o 7 1 2 49.61 48.39 13.73 o 8 1 2 314.67 332.85 42.26 o -9 2 2 0.19 -10.66 34.33 o -8 2 2 16.22 0.39 21.25 o -7 2 2 11.95 4.50 12.92 o -6 2 2 2.11 8.63 12.07 o -5 2 2 1.76 9.48 9.35 o -4 2 2 825.88 739.12 59.81 o -3 2 2 60.63 63.11 7.90 o -2 2 2 166.79 140.91 8.91 o -1 2 2 200.37 247.93 25.90 o 0 2 2 803.33 1029.51 16.51 o 1 2 2 1507.32 1318.66 103.61 o 2 2 2 265.00 285.52 10.82 o 3 2 2 236.79 210.15 18.46 o 4 2 2 709.90 652.74 52.94 o 5 2 2 5.67 9.85 9.16 o 6 2 2 4.55 13.25 11.55 o 7 2 2 4.71 21.61 16.46 o 8 2 2 1.88 -1.51 18.14 o -8 3 2 77.98 132.95 22.13 o -7 3 2 52.56 71.57 15.85 o -6 3 2 282.92 248.95 17.04 o -5 3 2 41.59 48.93 11.07 o -4 3 2 2347.57 2286.50 292.51 o -3 3 2 1084.95 961.07 73.48 o -2 3 2 5482.83 6021.81 1003.75 o -1 3 2 584.12 633.56 59.51 o 0 3 2 523.30 620.83 16.62 o 1 3 2 1260.81 1395.23 117.64 o 2 3 2 29.30 38.21 5.68 o 3 3 2 1895.17 2013.02 118.00 o 4 3 2 20.42 27.39 10.39 o 5 3 2 134.95 147.92 15.51 o 6 3 2 25.21 23.37 20.43 o 7 3 2 63.76 85.05 27.39 o 8 3 2 146.88 203.03 37.61 o -8 4 2 14.29 11.42 25.61 o -7 4 2 783.89 847.41 63.66 o -6 4 2 1040.40 1176.83 86.61 o -5 4 2 1604.16 1589.09 126.34 o -4 4 2 2248.36 2208.43 477.15 o -3 4 2 1836.85 1792.34 305.96 o -2 4 2 16.84 34.33 10.60 o -1 4 2 325.69 372.27 37.21 o 0 4 2 1248.63 1569.88 53.04 o 1 4 2 70.27 140.98 21.68 o 2 4 2 1709.85 1781.60 155.76 o 3 4 2 974.27 907.18 41.95 o 4 4 2 1985.43 1983.94 183.22 o 5 4 2 1939.03 1871.42 180.65 o 6 4 2 585.31 659.71 63.51 o 7 4 2 94.91 94.18 27.42 o 8 4 2 16.43 18.73 27.25 o -8 5 2 33.28 42.73 29.37 o -7 5 2 0.34 1.03 24.87 o -6 5 2 137.00 159.54 21.15 o -5 5 2 526.90 506.24 38.99 o -4 5 2 83.89 103.81 18.98 o -3 5 2 844.33 844.69 141.76 o -2 5 2 1589.26 1440.52 128.88 o -1 5 2 2704.98 2841.52 266.72 o 0 5 2 3735.08 4191.99 60.78 o 1 5 2 3123.99 3349.13 351.44 o 2 5 2 1648.43 1507.02 100.81 o 3 5 2 2446.01 2467.62 183.60 o 4 5 2 6.88 22.11 13.29 o 5 5 2 26.80 41.29 22.46 o 6 5 2 109.27 105.01 27.50 o 7 5 2 40.07 62.48 28.68 o -7 6 2 9.85 -2.71 27.06 o -6 6 2 0.98 -0.84 19.10 o -5 6 2 31.50 11.44 20.93 o -4 6 2 230.98 244.08 25.42 o -3 6 2 340.18 307.22 25.48 o -2 6 2 1332.48 1251.75 171.07 o -1 6 2 38.30 61.89 15.56 o 0 6 2 279.17 319.28 23.04 o 1 6 2 58.79 50.91 14.96 o 2 6 2 389.24 368.85 58.12 o 3 6 2 443.68 460.93 43.31 o 4 6 2 154.43 229.45 28.32 o 5 6 2 104.69 140.98 28.21 o 6 6 2 0.78 2.15 26.62 o 7 6 2 2.57 -2.33 28.60 o -6 7 2 115.58 122.34 33.20 o -5 7 2 7.90 -5.45 22.52 o -4 7 2 91.10 102.59 23.88 o -3 7 2 502.39 539.41 68.47 o -2 7 2 38.32 44.40 18.72 o -1 7 2 3334.59 3018.57 534.03 o 0 7 2 46.36 58.41 17.34 o 1 7 2 317.15 292.84 29.62 o 2 7 2 6.26 10.47 17.66 o 3 7 2 169.33 227.27 39.41 o 4 7 2 6.21 25.83 24.77 o 5 7 2 1.25 1.88 26.74 o 6 7 2 117.11 155.38 34.58 o -5 8 2 420.46 514.99 44.25 o -4 8 2 456.67 478.81 94.18 o -3 8 2 1271.34 1205.60 225.35 o -2 8 2 206.87 182.30 30.61 o -1 8 2 40.61 43.32 20.36 o 0 8 2 21.05 14.93 18.04 o 1 8 2 630.80 459.00 42.13 o 2 8 2 640.21 734.10 55.14 o 3 8 2 881.02 923.92 46.10 o 4 8 2 670.53 795.12 47.39 o 5 8 2 324.60 368.04 55.64 o -3 9 2 161.50 170.76 30.12 o -2 9 2 422.50 387.24 37.18 o -1 9 2 651.51 570.77 51.67 o 0 9 2 1852.88 1303.83 47.74 o 1 9 2 791.64 617.42 36.62 o 3 9 2 23.04 8.48 28.18 o -9 1 3 50.19 62.61 26.19 o -8 1 3 210.39 252.25 28.63 o -7 1 3 347.17 377.76 32.35 o -6 1 3 25.24 37.90 11.10 o -5 1 3 315.54 322.53 29.37 o -4 1 3 2837.83 2603.05 318.08 o -3 1 3 20.22 23.33 4.72 o -2 1 3 1506.91 1420.74 206.12 o -1 1 3 467.55 475.63 38.98 o 0 1 3 13725.91 15458.93 825.18 o 1 1 3 690.17 734.94 33.73 o 2 1 3 9342.58 8568.46 583.17 o 3 1 3 1647.02 1353.07 83.20 o 4 1 3 5764.14 4883.63 336.57 o 5 1 3 396.26 352.66 19.53 o 6 1 3 1.10 4.43 9.28 o 7 1 3 0.05 1.96 14.86 o -9 2 3 15.78 20.69 25.10 o -8 2 3 141.60 125.25 26.19 o -7 2 3 40.67 45.63 16.30 o -6 2 3 3356.80 3229.75 293.37 o -5 2 3 1893.52 1657.85 205.15 o -4 2 3 3495.54 3252.96 434.05 o -3 2 3 1868.84 1570.41 165.08 o -2 2 3 4826.23 4898.34 570.27 o -1 2 3 1588.62 1502.34 82.46 o 0 2 3 5822.76 7688.27 246.91 o 1 2 3 1997.37 2141.79 100.42 o 2 2 3 211.39 217.77 10.90 o 3 2 3 185.74 204.13 19.30 o 4 2 3 2900.51 2738.20 201.01 o 5 2 3 839.40 752.21 58.10 o 6 2 3 2449.84 2422.52 222.54 o 7 2 3 539.40 593.17 87.97 o 8 2 3 184.14 208.24 32.96 o -8 3 3 264.47 303.40 26.27 o -7 3 3 295.88 321.19 20.54 o -6 3 3 71.64 90.35 13.99 o -5 3 3 176.80 174.09 19.12 o -4 3 3 25.18 28.54 9.99 o -3 3 3 609.01 620.52 66.26 o -2 3 3 1579.91 1678.62 355.77 o -1 3 3 1783.45 1885.52 164.30 o 0 3 3 5182.83 6527.06 52.20 o 1 3 3 3713.02 3728.14 575.36 o 2 3 3 7333.12 8113.16 382.93 o 3 3 3 1932.63 1789.89 110.55 o 4 3 3 1392.29 1326.41 111.02 o 5 3 3 256.60 251.05 26.52 o 6 3 3 79.39 89.73 23.13 o 7 3 3 116.81 135.88 27.07 o 8 3 3 12.11 25.38 25.33 o -8 4 3 7.01 10.44 19.54 o -7 4 3 127.55 121.42 18.04 o -6 4 3 43.76 49.55 14.29 o -5 4 3 259.17 238.31 19.31 o -4 4 3 69.65 53.76 15.74 o -3 4 3 975.26 974.02 85.94 o -2 4 3 645.30 615.24 88.17 o -1 4 3 171.24 181.80 16.50 o 0 4 3 10.81 12.62 8.10 o 1 4 3 7.49 9.17 18.09 o 2 4 3 317.99 333.48 14.11 o 3 4 3 38.08 39.05 10.45 o 4 4 3 10.54 7.46 11.56 o 5 4 3 191.98 203.95 25.23 o 6 4 3 80.66 80.91 24.58 o 7 4 3 3.25 -16.42 24.52 o 8 4 3 24.51 37.20 28.17 o -8 5 3 90.27 106.06 30.88 o -7 5 3 72.73 76.56 21.40 o -6 5 3 3.40 8.70 17.68 o -5 5 3 359.24 386.45 31.17 o -4 5 3 359.07 416.07 62.83 o -3 5 3 54.43 57.03 16.01 o -2 5 3 476.17 440.64 65.18 o -1 5 3 77.36 105.61 12.36 o 0 5 3 565.11 661.94 23.68 o 1 5 3 439.78 286.35 164.13 o 2 5 3 2520.77 2553.21 299.88 o 3 5 3 1232.33 1273.44 51.60 o 4 5 3 1271.96 1377.86 43.51 o 5 5 3 17.89 22.54 21.79 o 6 5 3 26.38 14.84 25.48 o 7 5 3 27.07 37.79 27.85 o -7 6 3 32.22 55.09 29.32 o -6 6 3 367.19 410.41 42.03 o -5 6 3 375.77 420.78 80.30 o -4 6 3 897.04 927.29 170.02 o -3 6 3 2171.15 2181.71 415.07 o -2 6 3 1520.67 1432.61 252.05 o -1 6 3 1608.23 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