#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/55/2225584.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_2225584_Fobs loop_ _publ_author_name 'Jiang, Jin-He' _publ_section_title ; N'-(4-Bromobenzylidene)thiophene-2-carbohydrazide ; _journal_coeditor_code HB5368 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o922 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.846 _cell_angle_gamma 90.000 _cell_length_a 6.0700 _cell_length_b 16.9830 _cell_length_c 11.6430 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file hb5368Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b-8 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2000.09 1962.69 64.48 o 4 0 0 2776.64 3124.16 183.65 o 1 1 0 785.60 761.82 19.12 o 2 1 0 6848.19 6469.20 270.14 o 3 1 0 705.69 651.68 57.25 o 4 1 0 1350.96 1334.55 38.53 o 5 1 0 4.77 7.97 6.46 o 6 1 0 1468.04 698.20 40.48 o 1 2 0 3453.66 4066.00 560.52 o 2 2 0 310.89 288.44 11.31 o 3 2 0 2.48 -1.06 4.85 o 4 2 0 1.47 4.15 5.44 o 5 2 0 484.05 604.71 41.08 o 6 2 0 149.24 189.46 20.45 o 1 3 0 11621.61 12858.82 585.85 o 2 3 0 7762.65 8282.01 409.39 o 3 3 0 2154.82 2361.67 107.50 o 4 3 0 1448.15 1484.20 64.54 o 5 3 0 198.20 226.26 25.65 o 6 3 0 495.08 626.48 51.26 o 0 4 0 13116.65 14782.98 1010.69 o 1 4 0 1.72 1.28 1.54 o 2 4 0 654.29 629.38 21.32 o 3 4 0 27.29 23.87 6.50 o 4 4 0 2636.55 2900.99 215.30 o 5 4 0 736.90 760.21 80.52 o 1 5 0 29.93 26.36 3.51 o 2 5 0 2514.07 2239.93 85.77 o 3 5 0 2739.52 2999.37 156.47 o 4 5 0 447.86 512.62 60.50 o 5 5 0 384.57 395.50 62.01 o 6 5 0 1.24 0.65 16.58 o 7 5 0 55.80 269.25 55.76 o 0 6 0 2419.46 2411.85 94.61 o 1 6 0 717.00 713.32 47.58 o 2 6 0 4.11 2.26 2.67 o 3 6 0 53.18 46.51 7.73 o 4 6 0 22.95 23.04 16.79 o 5 6 0 528.39 629.31 65.23 o 1 7 0 19.41 19.25 7.37 o 2 7 0 3982.24 4521.49 227.67 o 3 7 0 769.16 814.28 43.01 o 4 7 0 493.50 492.74 34.62 o 5 7 0 489.20 494.53 86.12 o 6 7 0 262.98 276.42 44.19 o 0 8 0 10458.64 11934.06 822.31 o 1 8 0 37.12 25.77 6.19 o 2 8 0 88.46 85.96 6.43 o 3 8 0 230.79 218.73 10.14 o 4 8 0 2247.58 2362.89 136.39 o 5 8 0 177.99 165.77 32.62 o 6 8 0 620.65 730.96 79.65 o 1 9 0 2037.59 2120.30 114.40 o 2 9 0 2147.53 2165.32 139.83 o 3 9 0 907.58 1005.11 33.25 o 4 9 0 471.98 504.70 39.10 o 5 9 0 119.41 105.75 17.08 o 6 9 0 32.85 39.60 12.85 o 0 10 0 1245.73 1210.39 54.90 o 1 10 0 481.51 494.41 29.70 o 2 10 0 238.02 283.54 36.17 o 3 10 0 1.32 -2.12 4.05 o 4 10 0 398.54 409.15 32.08 o 5 10 0 390.40 425.67 41.13 o 6 10 0 15.80 19.01 13.30 o 1 11 0 45.69 59.33 23.25 o 2 11 0 2930.46 2980.90 208.21 o 3 11 0 180.60 215.32 115.94 o 4 11 0 314.94 277.21 19.97 o 5 11 0 46.75 27.36 19.91 o 6 11 0 394.35 498.04 51.36 o 0 12 0 10687.31 11103.54 628.61 o 1 12 0 15.51 10.29 7.40 o 2 12 0 342.45 545.59 149.63 o 4 12 0 415.21 507.20 78.80 o 5 12 0 17.24 20.91 7.76 o 5 13 0 4.96 4.52 9.04 o 1 14 0 462.38 500.66 40.96 o 2 14 0 17.04 28.42 16.79 o 3 14 0 1.09 22.18 15.50 o 4 14 0 202.38 187.95 15.29 o 1 15 0 20.48 31.00 10.98 o 3 15 0 5.13 1184.77 117.55 o 4 15 0 357.28 387.53 27.34 o 1 16 0 4.44 9.40 6.32 o 2 16 0 35.07 52.10 15.72 o 4 16 0 441.22 452.98 33.59 o 1 17 0 86.19 65.42 10.48 o 2 17 0 144.84 134.56 29.93 o 1 18 0 97.14 68.56 13.78 o 2 18 0 62.40 27.77 15.72 o 3 18 0 9.08 8.83 12.92 o 2 19 0 517.75 506.80 58.45 o -3 0 1 380.97 329.13 15.79 o -1 0 1 633.20 606.88 25.38 o 1 0 1 8261.94 8473.15 449.52 o 3 0 1 55.39 70.40 20.24 o 5 0 1 4478.72 5008.19 283.36 o 7 0 1 167.13 157.81 64.37 o -5 1 1 9.58 5.17 5.60 o -4 1 1 527.32 616.18 41.12 o -3 1 1 1289.56 1364.41 56.52 o -2 1 1 4080.65 4374.27 99.11 o -1 1 1 8639.82 9131.77 301.03 o 1 1 1 2585.07 2495.27 60.71 o 2 1 1 4121.33 4305.13 227.07 o 3 1 1 4335.91 4656.65 339.14 o 4 1 1 965.54 959.49 45.22 o 5 1 1 346.25 336.40 22.10 o 6 1 1 133.36 150.51 13.91 o 7 1 1 134.78 142.31 59.21 o -6 2 1 500.08 501.42 29.71 o -5 2 1 83.55 74.49 14.86 o -4 2 1 573.73 671.42 41.64 o -3 2 1 0.12 -0.87 4.93 o -2 2 1 1617.64 1828.72 46.43 o -1 2 1 1146.01 1044.60 20.10 o 1 2 1 1082.17 998.85 28.20 o 2 2 1 434.12 414.37 26.07 o 3 2 1 543.95 608.49 48.92 o 4 2 1 1034.07 1110.78 45.97 o 5 2 1 6.99 30.44 26.53 o 6 2 1 106.32 137.99 29.24 o 7 2 1 102.43 125.24 57.43 o -6 3 1 9.08 1.29 7.54 o -5 3 1 426.81 503.21 45.75 o -4 3 1 2124.82 2336.03 156.28 o -3 3 1 4058.69 4152.93 198.08 o -2 3 1 1401.09 1392.64 39.99 o -1 3 1 1260.79 1227.25 23.10 o 0 3 1 152.15 165.82 8.00 o 1 3 1 17937.77 16456.42 933.23 o 2 3 1 78.11 97.17 8.76 o 3 3 1 5596.85 5639.31 411.49 o 4 3 1 362.96 423.67 27.89 o 5 3 1 113.48 101.70 15.75 o 6 3 1 20.84 55.23 28.70 o 7 3 1 580.74 793.38 137.55 o -7 4 1 3.22 8.18 6.67 o -4 4 1 1465.46 1601.12 83.17 o -3 4 1 2686.11 2778.19 121.71 o -2 4 1 156.05 155.27 8.64 o -1 4 1 6938.64 7724.69 228.82 o 0 4 1 4125.09 4267.44 136.42 o 1 4 1 70278.46 61428.53 7783.33 o 2 4 1 141.33 136.52 9.26 o 3 4 1 283.99 291.58 16.69 o 4 4 1 157.84 164.80 16.34 o 5 4 1 1626.87 1764.27 143.74 o 6 4 1 24.98 24.22 11.80 o 7 4 1 163.76 162.63 42.87 o -7 5 1 49.30 15.93 11.63 o -6 5 1 2.50 5.17 9.04 o -5 5 1 665.09 1024.16 121.43 o -3 5 1 3745.38 4056.72 265.87 o -2 5 1 2569.87 2808.16 80.50 o -1 5 1 2882.62 2717.94 62.26 o 0 5 1 3434.66 3627.52 96.09 o 1 5 1 1089.07 1047.90 46.57 o 2 5 1 6134.73 6830.52 364.16 o 3 5 1 2599.10 2651.21 119.04 o 4 5 1 13.60 14.80 7.30 o 5 5 1 4.20 3.02 11.02 o 6 5 1 16.44 20.07 8.43 o -5 6 1 430.21 834.27 118.63 o -3 6 1 244.06 291.75 10.59 o -2 6 1 4156.36 4243.20 117.00 o -1 6 1 517.36 531.94 21.57 o 0 6 1 6343.59 6912.51 220.65 o 1 6 1 1437.12 1363.70 64.29 o 2 6 1 295.28 320.14 12.71 o 3 6 1 43.25 33.70 8.56 o 4 6 1 889.84 847.58 44.66 o 5 6 1 153.47 158.33 17.49 o 6 6 1 274.22 297.15 28.28 o -5 7 1 521.68 653.42 79.44 o -4 7 1 1022.75 1080.78 87.19 o -3 7 1 3260.17 3302.56 111.01 o -2 7 1 1949.66 2123.11 54.68 o -1 7 1 2725.74 2535.99 75.82 o 0 7 1 35.41 42.18 2.86 o 1 7 1 52.77 46.02 3.17 o 2 7 1 3503.29 4009.98 148.85 o 3 7 1 3970.48 4083.34 178.73 o 4 7 1 78.19 91.83 11.05 o 5 7 1 1.58 34.88 19.27 o 6 7 1 12.17 7.52 9.22 o -6 8 1 2.16 -0.19 8.22 o -4 8 1 561.52 2114.62 1289.41 o -3 8 1 843.04 934.82 32.14 o -2 8 1 29.77 31.20 2.87 o -1 8 1 4249.87 4235.47 144.26 o 0 8 1 482.17 477.40 11.55 o 1 8 1 13684.13 15434.46 717.85 o 2 8 1 355.27 428.43 29.32 o 3 8 1 76.72 102.83 8.62 o 4 8 1 36.47 42.34 12.83 o 5 8 1 681.75 804.82 84.12 o 6 8 1 9.16 58.28 51.99 o -5 9 1 41.49 28.85 17.87 o -3 9 1 919.17 946.55 33.28 o -2 9 1 3304.09 3432.61 220.72 o -1 9 1 208.33 168.68 11.50 o 0 9 1 33.12 34.84 3.20 o 1 9 1 570.28 573.66 19.06 o 2 9 1 464.67 468.04 20.59 o 3 9 1 886.18 920.96 90.84 o 4 9 1 355.52 431.14 30.04 o 5 9 1 52.07 41.32 10.76 o 6 9 1 77.69 46.49 22.18 o -6 10 1 255.09 277.09 52.96 o -5 10 1 12.87 20.67 14.21 o -4 10 1 176.45 134.13 20.24 o -3 10 1 167.04 168.82 7.93 o -2 10 1 1334.18 1375.74 117.98 o -1 10 1 10.74 23.60 7.21 o 0 10 1 1648.75 1701.93 36.95 o 1 10 1 354.92 403.81 19.02 o 2 10 1 73.24 74.12 4.89 o 3 10 1 10.12 7.99 3.57 o 4 10 1 555.06 574.16 68.77 o 5 10 1 58.30 36.84 10.27 o 6 10 1 110.33 98.96 45.21 o -6 11 1 8.77 9.78 9.97 o -5 11 1 144.53 158.67 18.42 o -4 11 1 199.77 183.14 13.49 o -3 11 1 1268.72 1517.84 115.94 o -2 11 1 163.66 108.08 12.06 o -1 11 1 2590.69 2692.54 138.96 o 0 11 1 51.99 43.77 4.34 o 1 11 1 240.81 235.17 18.81 o 2 11 1 206.38 561.87 272.89 o 3 11 1 1318.90 1433.84 92.72 o 4 11 1 12.95 21.82 8.02 o 5 11 1 45.37 23.20 8.72 o 6 11 1 59.27 30.36 18.52 o -5 12 1 739.44 769.34 116.58 o -4 12 1 24.95 23.84 3.77 o -3 12 1 503.78 590.15 40.75 o -2 12 1 4.09 -0.88 7.91 o -1 12 1 875.17 831.15 52.91 o 0 12 1 340.05 379.33 42.24 o 1 12 1 3833.19 4045.01 335.00 o 2 12 1 79.19 242.76 99.47 o 4 12 1 278.33 308.64 19.95 o 5 12 1 1119.65 1480.37 158.46 o -5 13 1 0.54 -1.29 6.03 o -4 13 1 427.06 457.93 34.88 o -3 13 1 621.20 832.98 93.87 o -2 13 1 681.60 753.53 104.63 o -1 13 1 495.64 424.99 47.37 o 0 13 1 0.57 -0.37 2.02 o 1 13 1 293.56 309.92 29.05 o 2 13 1 658.20 757.52 64.20 o 3 13 1 674.08 762.25 88.11 o 4 13 1 54.22 41.86 13.67 o 5 13 1 56.46 20.46 10.33 o -4 14 1 104.11 103.34 16.79 o -3 14 1 206.51 508.78 187.74 o -2 14 1 336.62 311.21 29.09 o -1 14 1 224.50 161.70 46.72 o 0 14 1 248.72 242.31 156.41 o 1 14 1 720.45 822.78 61.21 o 3 14 1 92.30 66.97 12.17 o 5 14 1 100.10 267.61 93.22 o -4 15 1 42.32 46.29 13.78 o -3 15 1 404.03 166.64 23.04 o -2 15 1 50.10 32.29 13.99 o -1 15 1 1104.28 969.91 89.35 o 0 15 1 30.94 20.68 12.92 o 1 15 1 531.84 586.68 50.81 o 3 15 1 1116.31 2006.56 147.91 o 4 15 1 43.61 18.95 24.33 o -4 16 1 1.72 4.74 9.69 o -3 16 1 7.28 12.27 14.86 o -2 16 1 1.87 0.22 12.27 o -1 16 1 363.42 258.79 33.59 o 1 16 1 1795.08 1704.46 157.27 o 2 16 1 57.06 55.55 15.97 o -4 17 1 41.23 37.20 13.44 o -3 17 1 17.28 79.01 26.27 o -2 17 1 278.16 119.92 22.39 o -1 17 1 6.60 7.81 5.81 o 1 17 1 2.02 -4.67 4.75 o 2 17 1 64.65 84.83 23.47 o -3 18 1 37.46 27.34 16.15 o -2 18 1 54.54 36.77 15.82 o -1 18 1 126.60 90.00 48.12 o 1 18 1 326.75 322.59 17.48 o 2 18 1 83.64 48.23 17.22 o 3 18 1 39.95 24.54 16.58 o -2 19 1 34.79 13.99 15.07 o 2 19 1 28.53 220.53 131.55 o -4 0 2 2281.68 2491.83 272.13 o -2 0 2 1174.47 1182.80 39.35 o 0 0 2 24363.13 16231.44 1164.95 o 2 0 2 8227.70 8148.07 521.22 o 4 0 2 1617.18 1515.47 176.33 o 6 0 2 560.82 515.83 96.13 o -5 1 2 402.49 457.88 65.75 o -4 1 2 172.19 173.54 27.50 o -3 1 2 8770.97 9472.42 335.09 o -2 1 2 10036.25 10488.43 355.39 o -1 1 2 3845.92 3606.65 137.78 o 0 1 2 1251.69 960.72 17.54 o 1 1 2 1062.14 1064.26 31.29 o 2 1 2 2459.27 2321.28 95.04 o 3 1 2 2201.72 2410.13 174.55 o 4 1 2 1549.22 1522.61 125.14 o 5 1 2 101.84 119.89 11.71 o 6 1 2 73.98 85.09 11.03 o 7 1 2 6.09 6.13 15.38 o -5 2 2 2513.09 2741.72 137.45 o -4 2 2 2.33 6.74 6.83 o -3 2 2 129.12 135.51 6.00 o -2 2 2 318.42 347.20 11.42 o -1 2 2 16214.75 17318.44 875.17 o 0 2 2 257.47 235.74 11.65 o 1 2 2 61.61 64.58 4.87 o 2 2 2 56.09 54.79 8.00 o 3 2 2 1689.20 1792.29 116.88 o 4 2 2 30.21 42.77 16.95 o 5 2 2 1337.17 1369.45 66.36 o 6 2 2 321.79 322.65 24.42 o 7 2 2 29.52 76.98 31.14 o -6 3 2 14.39 0.22 3.44 o -5 3 2 275.28 532.43 151.63 o -4 3 2 25.10 20.48 9.65 o -3 3 2 1368.00 1232.32 44.13 o -2 3 2 2786.84 2547.24 70.53 o -1 3 2 2074.99 2219.19 53.63 o 0 3 2 4662.24 4609.72 116.56 o 1 3 2 10524.23 10303.29 388.86 o 2 3 2 2306.17 2246.85 86.15 o 3 3 2 2191.97 2291.90 162.69 o 4 3 2 1707.72 1696.52 134.11 o 5 3 2 0.75 4.13 5.59 o 6 3 2 69.16 99.73 23.63 o 7 3 2 1.60 149.75 84.80 o -6 4 2 241.98 281.39 29.28 o -5 4 2 122.47 124.56 17.47 o -4 4 2 3370.76 3751.02 201.24 o -3 4 2 3.34 4.08 4.19 o -2 4 2 157.91 178.11 9.76 o -1 4 2 14.97 22.01 2.59 o 0 4 2 3943.90 3915.96 224.24 o 1 4 2 2065.44 1778.16 44.96 o 2 4 2 7982.03 8153.48 336.74 o 3 4 2 185.46 202.17 10.77 o 4 4 2 835.84 856.99 89.36 o 5 4 2 9.19 56.36 26.75 o 6 4 2 1080.66 1192.02 79.67 o -7 5 2 210.22 7.10 4.95 o -6 5 2 65.17 84.83 23.90 o -5 5 2 42.02 33.20 13.47 o -4 5 2 4.68 -0.60 6.76 o -3 5 2 3301.84 3333.45 126.80 o -2 5 2 1397.66 1507.67 44.00 o -1 5 2 4850.04 4995.31 132.85 o 0 5 2 511.20 513.53 43.92 o 1 5 2 11.64 16.73 3.45 o 2 5 2 2935.31 2967.96 91.14 o 3 5 2 1239.80 1223.76 42.32 o 4 5 2 1232.06 1213.36 59.32 o 5 5 2 37.39 33.47 10.01 o 6 5 2 45.29 49.59 12.40 o -6 6 2 0.04 -5.81 10.76 o -5 6 2 656.80 904.87 194.30 o -4 6 2 147.63 396.11 203.88 o -3 6 2 206.53 213.00 15.09 o -2 6 2 1.41 -4.32 2.88 o -1 6 2 10668.59 10813.12 401.81 o 0 6 2 66.14 55.05 4.29 o 1 6 2 3105.36 2534.00 175.88 o 2 6 2 12.84 16.54 4.05 o 3 6 2 176.09 190.28 11.68 o 4 6 2 202.88 211.77 19.14 o 5 6 2 1168.36 1322.20 73.59 o 6 6 2 11.26 18.23 10.41 o -6 7 2 193.57 176.54 48.87 o -5 7 2 98.26 553.74 103.13 o -4 7 2 244.99 410.68 148.56 o -3 7 2 1158.84 1126.94 34.72 o -2 7 2 4231.03 4299.01 145.50 o -1 7 2 8.07 6.16 2.03 o 0 7 2 546.88 595.15 38.46 o 1 7 2 1255.44 1101.81 71.78 o 2 7 2 5389.53 5332.17 202.15 o 3 7 2 122.12 115.19 10.14 o 4 7 2 1036.42 1149.49 79.36 o 5 7 2 0.92 -6.54 7.02 o 6 7 2 4.41 0.77 7.58 o -6 8 2 133.45 167.93 38.75 o -5 8 2 168.11 246.30 49.09 o -4 8 2 2615.92 3051.28 208.41 o -3 8 2 458.04 448.58 34.39 o -2 8 2 217.36 230.07 11.26 o -1 8 2 49.75 47.03 7.03 o 0 8 2 4150.67 4622.97 221.05 o 1 8 2 590.96 658.26 40.12 o 2 8 2 12733.93 12021.78 1247.80 o 3 8 2 164.90 160.25 10.89 o 4 8 2 494.99 495.12 39.31 o 5 8 2 248.56 327.83 88.29 o 6 8 2 679.09 730.72 68.25 o -6 9 2 2.81 -8.40 16.58 o -5 9 2 205.43 282.15 37.48 o -4 9 2 246.43 489.83 169.87 o -3 9 2 1732.37 1811.10 139.86 o -2 9 2 2636.43 2923.22 97.80 o -1 9 2 575.12 615.47 27.94 o 0 9 2 447.89 489.03 20.89 o 1 9 2 6672.17 7568.78 335.62 o 2 9 2 265.38 244.86 15.47 o 3 9 2 1465.97 1512.97 77.67 o 4 9 2 790.31 848.36 36.93 o 5 9 2 84.11 68.62 14.01 o 6 9 2 6.40 3.98 7.41 o -6 10 2 3.15 404.84 254.69 o -5 10 2 930.65 1072.39 110.88 o -4 10 2 708.36 690.65 71.81 o -3 10 2 6.65 3.18 2.99 o -2 10 2 221.48 205.96 25.32 o -1 10 2 5373.12 5358.90 250.45 o 0 10 2 228.11 237.78 8.97 o 1 10 2 880.26 886.80 26.01 o 2 10 2 1045.17 1081.87 47.45 o 3 10 2 563.09 595.55 37.98 o 4 10 2 37.50 21.45 7.74 o 5 10 2 368.90 375.62 32.58 o 6 10 2 0.22 -4.76 8.37 o -6 11 2 149.13 118.89 20.16 o -5 11 2 19.13 22.45 9.58 o -4 11 2 59.31 48.50 20.49 o -3 11 2 722.58 744.56 52.13 o -2 11 2 1992.91 2028.89 85.86 o -1 11 2 334.88 379.74 21.84 o 0 11 2 288.80 266.15 9.98 o 1 11 2 51.92 52.32 4.08 o 2 11 2 1089.67 1147.10 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