#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231489.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_2231489_Fobs loop_ _publ_author_name 'Li, Xiao-Yan' _publ_section_title ; (E)-N'-(5-Bromo-2-methoxybenzylidene)-2-chlorobenzohydrazide ; _journal_coeditor_code HB6337 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2511 _journal_volume 67 _journal_year 2011 _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 91.972 _cell_angle_gamma 90.000 _cell_length_a 11.3124 _cell_length_b 7.3744 _cell_length_c 17.9790 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file hb6337Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.24 _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 2 0 0 55.27 61.88 3.44 o 3 0 0 2887.96 2826.07 44.53 o 4 0 0 336.59 304.31 9.82 o 5 0 0 4861.68 4599.99 72.44 o 6 0 0 3092.91 3018.31 55.05 o 7 0 0 3.62 11.12 8.10 o 8 0 0 3724.21 3563.83 60.88 o 9 0 0 399.24 405.83 19.26 o 10 0 0 746.33 732.89 25.23 o 11 0 0 3885.59 3656.46 102.12 o 12 0 0 6.79 22.39 16.83 o 13 0 0 253.84 282.50 33.98 o 1 1 0 233.15 233.92 8.31 o 2 1 0 8709.20 8723.35 563.38 o 3 1 0 390.56 389.11 7.63 o 4 1 0 15576.69 15233.07 447.07 o 5 1 0 3765.83 3898.07 44.07 o 6 1 0 11.07 16.50 4.86 o 7 1 0 537.72 495.70 12.20 o 8 1 0 127.31 137.45 8.55 o 9 1 0 453.24 463.17 14.41 o 10 1 0 4.08 -0.30 8.90 o 11 1 0 42.03 26.11 10.93 o 12 1 0 119.04 122.16 14.85 o 13 1 0 196.75 176.94 17.03 o 2 2 0 1920.79 1959.33 94.04 o 3 2 0 1012.93 953.49 42.59 o 4 2 0 71.71 86.21 5.00 o 5 2 0 435.32 399.57 23.74 o 6 2 0 1861.67 1850.79 44.58 o 7 2 0 876.37 939.83 18.90 o 8 2 0 824.80 772.84 28.87 o 9 2 0 101.50 96.85 10.79 o 10 2 0 65.87 84.06 12.14 o 11 2 0 44.18 54.41 13.29 o 12 2 0 12.06 21.67 18.53 o 13 2 0 71.94 57.30 16.60 o 1 3 0 2214.73 2489.08 53.12 o 2 3 0 2506.12 2641.31 127.80 o 3 3 0 1540.13 1544.70 43.91 o 4 3 0 7424.01 7229.32 308.06 o 5 3 0 10.54 3.31 4.99 o 6 3 0 1262.00 1223.86 27.20 o 7 3 0 2224.92 2320.32 40.54 o 8 3 0 4.65 8.26 8.58 o 9 3 0 275.24 293.24 14.33 o 10 3 0 810.56 813.69 22.52 o 11 3 0 5.06 -14.81 13.33 o 12 3 0 378.60 375.18 23.89 o 1 4 0 117.53 146.55 11.34 o 2 4 0 1171.55 1182.37 43.26 o 3 4 0 207.83 226.13 10.99 o 4 4 0 170.21 182.12 9.47 o 5 4 0 1195.60 1261.34 35.00 o 6 4 0 89.01 101.13 9.83 o 7 4 0 1.35 2.07 7.98 o 8 4 0 1392.96 1363.48 26.44 o 9 4 0 149.68 152.09 13.31 o 10 4 0 189.93 244.89 16.48 o 11 4 0 225.03 258.44 20.45 o 1 5 0 1449.36 1537.85 38.58 o 2 5 0 28.83 47.45 6.37 o 3 5 0 174.06 201.45 12.36 o 4 5 0 1.94 -5.87 10.71 o 5 5 0 361.04 377.21 13.57 o 6 5 0 93.69 106.80 12.94 o 7 5 0 93.89 94.49 18.09 o 8 5 0 18.72 19.82 11.39 o 9 5 0 139.76 121.74 16.52 o 10 5 0 157.23 195.14 24.84 o 11 5 0 40.63 28.21 21.27 o 0 6 0 21.50 25.40 12.88 o 1 6 0 986.93 1021.35 18.81 o 2 6 0 281.80 283.25 16.44 o 3 6 0 720.83 696.60 22.64 o 4 6 0 19.95 19.34 12.32 o 5 6 0 358.27 339.85 30.89 o 6 6 0 287.76 330.30 20.19 o 7 6 0 25.59 32.70 16.12 o 8 6 0 227.15 219.86 20.32 o 9 6 0 28.51 6.80 30.33 o 1 7 0 109.20 81.54 10.66 o 2 7 0 106.17 103.02 11.44 o 3 7 0 165.63 165.91 16.23 o 4 7 0 144.43 133.08 16.90 o 5 7 0 76.67 62.59 16.15 o 6 7 0 157.56 187.84 19.72 o 7 7 0 31.92 15.65 17.73 o 8 7 0 1.58 20.53 19.19 o 0 8 0 5.45 -21.37 22.02 o 1 8 0 58.56 67.90 24.93 o 2 8 0 11.12 -15.24 13.34 o 3 8 0 98.84 81.43 15.60 o 4 8 0 13.18 2.16 20.51 o 5 8 0 24.45 68.79 33.18 o -13 1 1 91.29 99.43 16.70 o -12 1 1 443.59 431.17 19.94 o -11 1 1 629.37 625.83 26.63 o -10 1 1 31.23 39.87 10.00 o -9 1 1 1964.63 1886.95 27.50 o -8 1 1 24.35 21.92 7.27 o -7 1 1 366.88 340.97 10.84 o -6 1 1 2861.21 2789.18 40.11 o -5 1 1 16.40 7.67 5.32 o -4 1 1 2574.27 2539.76 60.69 o -3 1 1 28914.59 29164.21 1235.34 o -2 1 1 1345.14 1391.74 64.92 o -1 1 1 3991.20 3555.88 79.71 o 1 1 1 2289.02 2428.12 50.75 o 2 1 1 12363.27 12774.40 995.16 o 3 1 1 21.66 29.44 2.49 o 4 1 1 1695.42 1698.29 23.24 o 5 1 1 3763.53 3443.72 111.70 o 6 1 1 1387.52 1322.92 18.83 o 7 1 1 1717.91 1531.17 23.58 o 8 1 1 1868.94 1795.23 25.41 o 9 1 1 464.21 442.44 13.83 o 10 1 1 1353.88 1334.48 23.09 o 11 1 1 8.54 -1.40 10.23 o 12 1 1 37.20 39.59 12.47 o 13 1 1 366.89 353.44 25.19 o -13 2 1 562.18 540.39 27.35 o -12 2 1 20.61 -3.06 13.67 o -11 2 1 12.88 -1.85 12.03 o -10 2 1 2073.27 1918.00 41.56 o -9 2 1 453.55 428.68 25.70 o -8 2 1 734.10 758.17 18.20 o -7 2 1 3960.97 3789.08 51.22 o -6 2 1 39.17 64.73 6.54 o -5 2 1 9331.90 9349.19 414.07 o -4 2 1 145.40 135.74 11.20 o -3 2 1 622.09 586.37 41.58 o -2 2 1 5521.80 6114.54 308.93 o -1 2 1 303.79 341.08 43.15 o 0 2 1 3170.09 3704.45 76.33 o 1 2 1 53934.41 59351.64 1175.30 o 2 2 1 6589.08 6963.28 233.04 o 3 2 1 5271.63 5170.20 113.58 o 4 2 1 2383.48 2300.58 86.84 o 5 2 1 2353.53 2150.34 96.51 o 6 2 1 6203.33 6022.98 155.71 o 7 2 1 10.03 19.13 6.96 o 8 2 1 645.55 633.02 16.86 o 9 2 1 517.87 540.38 24.69 o 10 2 1 850.25 782.44 21.15 o 11 2 1 1081.96 1113.84 26.04 o 12 2 1 562.72 602.21 36.31 o 13 2 1 33.59 18.58 16.02 o -12 3 1 41.74 28.38 19.81 o -11 3 1 14.31 5.64 13.63 o -10 3 1 0.42 7.28 12.00 o -9 3 1 0.31 6.23 9.91 o -8 3 1 44.27 48.11 9.47 o -7 3 1 90.16 98.30 8.99 o -6 3 1 155.24 155.52 8.64 o -5 3 1 16.48 33.59 7.68 o -4 3 1 47.73 47.77 5.09 o -3 3 1 3946.63 4093.33 169.92 o -2 3 1 98.26 108.33 7.17 o -1 3 1 1893.22 2228.10 49.15 o 0 3 1 2348.82 2613.25 56.63 o 1 3 1 67.91 82.62 6.53 o 2 3 1 259.15 324.32 8.56 o 3 3 1 1525.97 1580.15 45.63 o 4 3 1 2275.42 2155.83 56.57 o 5 3 1 149.60 166.93 8.62 o 6 3 1 949.76 973.22 22.92 o 7 3 1 0.43 5.95 7.33 o 8 3 1 18.58 22.91 9.10 o 9 3 1 72.19 85.98 11.47 o 10 3 1 63.85 75.40 12.73 o 11 3 1 222.58 232.37 30.60 o 12 3 1 23.48 0.32 17.41 o -11 4 1 140.81 144.13 26.85 o -10 4 1 13.66 13.05 12.97 o -9 4 1 1.93 -10.50 11.02 o -8 4 1 699.86 663.00 18.77 o -7 4 1 260.88 277.03 13.52 o -6 4 1 30.42 37.72 10.71 o -5 4 1 1524.07 1482.98 62.42 o -4 4 1 1134.64 1101.94 23.03 o -3 4 1 347.91 330.26 15.78 o -2 4 1 1920.07 1931.13 76.64 o -1 4 1 3.59 3.62 6.77 o 0 4 1 2831.65 2919.23 64.70 o 1 4 1 21.31 27.78 7.30 o 2 4 1 446.32 506.88 11.18 o 3 4 1 1744.20 1788.41 78.87 o 4 4 1 336.06 336.83 11.87 o 5 4 1 39.85 47.46 6.61 o 6 4 1 686.08 699.27 21.82 o 7 4 1 651.39 601.43 16.65 o 8 4 1 388.71 391.04 31.70 o 9 4 1 794.49 789.17 26.76 o 10 4 1 67.97 102.02 14.16 o 11 4 1 231.44 236.45 28.11 o -11 5 1 222.87 266.90 25.34 o -10 5 1 26.25 15.99 14.11 o -9 5 1 396.69 430.89 18.97 o -8 5 1 216.83 230.36 21.95 o -7 5 1 492.94 445.94 16.32 o -6 5 1 317.63 329.14 18.25 o -5 5 1 1.74 -10.94 7.29 o -4 5 1 294.90 282.20 15.55 o -3 5 1 1372.46 1454.34 78.71 o -2 5 1 158.07 180.28 11.44 o -1 5 1 1727.75 1751.51 25.38 o 0 5 1 888.41 988.93 29.80 o 1 5 1 576.09 633.92 22.20 o 2 5 1 969.86 1042.23 21.35 o 3 5 1 32.91 33.49 9.85 o 4 5 1 883.42 956.04 82.24 o 5 5 1 1813.97 1612.45 61.01 o 6 5 1 91.01 90.17 9.52 o 7 5 1 956.23 943.10 54.99 o 8 5 1 282.40 318.95 20.05 o 9 5 1 69.30 112.82 19.27 o 10 5 1 118.86 86.56 20.52 o 11 5 1 33.96 37.36 36.03 o -9 6 1 10.64 8.58 19.28 o -8 6 1 27.59 37.64 18.60 o -7 6 1 45.28 49.47 15.97 o -6 6 1 234.69 227.96 17.70 o -5 6 1 577.00 532.90 22.05 o -4 6 1 75.27 104.31 13.40 o -3 6 1 59.00 61.85 12.03 o -2 6 1 12.31 39.04 8.97 o -1 6 1 0.62 9.27 8.11 o 0 6 1 5.64 -4.73 8.37 o 1 6 1 40.84 50.04 12.29 o 2 6 1 179.96 215.77 18.13 o 3 6 1 651.03 583.59 72.98 o 4 6 1 69.61 64.64 13.73 o 5 6 1 46.78 41.34 45.94 o 6 6 1 121.62 130.04 21.28 o 7 6 1 114.69 128.31 17.79 o 8 6 1 0.64 13.00 17.32 o 9 6 1 22.02 2.58 19.96 o -8 7 1 169.71 216.79 24.28 o -7 7 1 18.31 6.55 17.58 o -6 7 1 549.57 549.64 50.10 o -5 7 1 127.51 128.31 17.93 o -4 7 1 445.44 422.83 21.88 o -3 7 1 2.73 1.10 10.32 o -2 7 1 35.27 25.99 13.30 o -1 7 1 225.66 255.28 16.65 o 0 7 1 107.27 116.69 17.27 o 1 7 1 28.04 11.07 10.68 o 2 7 1 195.69 250.85 27.13 o 3 7 1 307.84 329.80 25.52 o 4 7 1 209.08 242.95 18.94 o 5 7 1 426.47 448.46 23.35 o 6 7 1 32.15 33.85 21.37 o 7 7 1 52.42 71.38 19.11 o 8 7 1 2.05 -13.23 19.28 o -5 8 1 1.88 -2.48 15.03 o -4 8 1 125.14 86.26 16.62 o -3 8 1 19.66 -8.31 14.76 o -2 8 1 62.54 73.32 20.03 o -1 8 1 11.74 15.67 25.94 o 1 8 1 127.25 105.89 25.05 o 2 8 1 0.58 -18.43 12.28 o 3 8 1 70.11 51.98 18.37 o 4 8 1 8.97 -18.40 16.70 o 5 8 1 74.89 52.12 18.24 o -13 0 2 99.27 89.82 20.48 o -12 0 2 601.30 545.43 26.61 o -11 0 2 107.25 136.18 29.77 o -10 0 2 1011.91 912.52 27.11 o -9 0 2 2211.87 2082.88 41.31 o -8 0 2 144.07 173.93 22.32 o -7 0 2 3141.70 3115.28 63.66 o -6 0 2 3161.18 2963.75 50.14 o -5 0 2 16.40 22.47 5.95 o -4 0 2 6197.56 5770.76 88.74 o -3 0 2 15721.25 15670.52 265.20 o -2 0 2 43990.29 42595.74 629.10 o -1 0 2 10983.39 10849.81 239.74 o 2 0 2 14444.54 12468.43 282.39 o 3 0 2 2801.96 2743.84 52.62 o 4 0 2 6990.42 7012.44 218.43 o 5 0 2 3614.90 3423.64 84.02 o 6 0 2 9884.55 9403.53 143.43 o 7 0 2 4269.26 3987.08 65.43 o 8 0 2 75.04 94.97 11.32 o 9 0 2 4285.19 4342.96 119.25 o 10 0 2 386.86 384.76 23.86 o 11 0 2 177.84 140.02 16.94 o 12 0 2 415.18 481.34 40.66 o 13 0 2 70.72 37.48 18.75 o -13 1 2 116.01 130.59 23.52 o -12 1 2 48.16 60.63 14.12 o -11 1 2 500.66 513.94 19.12 o -10 1 2 36.90 8.71 10.31 o -9 1 2 25.33 6.49 8.65 o -8 1 2 1362.61 1386.82 25.92 o -7 1 2 35.81 42.51 6.46 o -6 1 2 3649.09 3539.57 128.25 o -5 1 2 3743.89 3943.06 50.83 o -4 1 2 510.17 501.15 21.39 o -3 1 2 211.61 250.59 13.58 o -2 1 2 8809.90 8524.77 483.82 o -1 1 2 3352.41 3458.61 219.30 o 2 1 2 3103.26 3250.35 106.66 o 3 1 2 2401.57 2144.86 38.64 o 4 1 2 566.48 513.49 14.72 o 5 1 2 465.53 411.10 9.05 o 6 1 2 746.65 830.21 28.26 o 7 1 2 222.26 246.02 12.92 o 8 1 2 1005.52 1019.17 20.79 o 9 1 2 271.88 272.09 11.66 o 10 1 2 170.54 170.36 11.14 o 11 1 2 474.35 483.96 17.26 o 12 1 2 0.86 4.79 11.70 o 13 1 2 234.41 253.89 18.29 o -13 2 2 17.06 -10.03 19.92 o -12 2 2 55.43 41.11 15.76 o -11 2 2 40.12 28.27 14.53 o -10 2 2 122.22 105.94 12.35 o -9 2 2 267.05 256.01 12.92 o -8 2 2 48.36 50.24 8.73 o -7 2 2 343.17 310.29 16.09 o -6 2 2 6.02 8.24 5.73 o -5 2 2 154.85 144.77 6.87 o -4 2 2 2122.07 2044.94 146.01 o -3 2 2 239.39 254.44 26.91 o -2 2 2 496.35 514.73 31.66 o -1 2 2 316.21 295.01 13.85 o 0 2 2 10189.51 12025.83 240.15 o 1 2 2 15569.54 17018.12 337.73 o 2 2 2 1423.66 1472.07 26.40 o 3 2 2 5.64 8.49 2.33 o 4 2 2 1465.53 1401.42 20.37 o 5 2 2 12.60 22.14 4.80 o 6 2 2 275.03 231.28 17.87 o 7 2 2 571.57 552.56 14.96 o 8 2 2 29.76 28.57 8.47 o 9 2 2 5.62 -4.63 9.12 o 10 2 2 255.58 272.83 17.13 o 11 2 2 194.97 186.79 18.91 o 12 2 2 454.24 473.33 21.39 o -12 3 2 4.70 1.87 15.31 o -11 3 2 562.68 558.03 21.61 o -10 3 2 320.71 312.80 16.46 o -9 3 2 182.82 186.53 13.04 o -8 3 2 2274.11 2177.00 57.54 o -7 3 2 101.21 116.85 9.42 o -6 3 2 2732.92 2646.41 91.00 o -5 3 2 524.61 494.33 34.50 o -4 3 2 2927.84 3026.19 146.11 o -3 3 2 4995.21 4904.45 286.80 o -2 3 2 2624.38 2857.51 266.63 o -1 3 2 13.57 29.22 3.92 o 0 3 2 7450.80 7922.03 160.85 o 1 3 2 1115.30 1271.70 29.97 o 2 3 2 7404.03 7804.64 112.47 o 3 3 2 5349.70 5390.07 153.41 o 4 3 2 37.20 25.96 3.62 o 5 3 2 7319.86 7315.64 212.17 o 6 3 2 905.42 921.18 17.91 o 7 3 2 35.10 43.55 8.17 o 8 3 2 1747.93 1763.89 52.69 o 9 3 2 86.76 84.56 11.47 o 10 3 2 447.67 437.24 20.92 o 11 3 2 445.49 434.37 20.18 o 12 3 2 0.83 -16.47 14.88 o -11 4 2 1.15 -7.84 18.89 o -10 4 2 283.73 291.13 27.24 o -9 4 2 4.15 -3.26 10.76 o -8 4 2 83.80 104.28 11.07 o -7 4 2 131.87 158.93 15.90 o -6 4 2 249.42 277.99 12.28 o -5 4 2 309.28 308.38 11.79 o -4 4 2 2978.05 2973.57 201.34 o -3 4 2 160.58 185.17 10.29 o -2 4 2 3752.42 3909.69 146.70 o -1 4 2 316.66 334.12 10.02 o 0 4 2 1237.74 1326.19 33.83 o 1 4 2 2493.67 2706.68 59.71 o 2 4 2 2523.86 2696.41 58.41 o 3 4 2 514.39 473.88 33.40 o 4 4 2 251.13 209.23 10.92 o 5 4 2 226.43 245.24 12.50 o 6 4 2 213.42 202.64 10.48 o 7 4 2 1654.21 1748.02 29.01 o 8 4 2 47.08 60.54 10.31 o 9 4 2 354.99 378.87 21.73 o 10 4 2 31.09 45.75 17.73 o 11 4 2 43.29 80.97 20.49 o -11 5 2 0.68 -6.04 15.72 o -10 5 2 7.22 -3.70 14.11 o -9 5 2 64.67 72.22 13.70 o -8 5 2 9.51 -6.16 10.61 o -7 5 2 36.83 47.19 10.25 o -6 5 2 49.18 42.34 17.14 o -5 5 2 1191.87 1231.22 40.17 o -4 5 2 538.21 607.60 38.88 o -3 5 2 422.88 444.11 16.60 o -2 5 2 122.35 140.10 9.96 o -1 5 2 1590.55 1613.28 37.05 o 0 5 2 41.53 46.83 11.04 o 1 5 2 145.75 180.14 13.59 o 2 5 2 25.27 32.73 7.18 o 3 5 2 6.64 18.20 6.26 o 4 5 2 113.41 117.19 14.13 o 5 5 2 19.85 24.26 11.06 o 6 5 2 1067.07 1080.22 28.04 o 7 5 2 123.74 149.15 28.10 o 8 5 2 191.73 203.07 18.20 o 9 5 2 34.69 31.71 17.98 o 10 5 2 10.50 -2.75 18.24 o -9 6 2 190.25 224.15 22.83 o -8 6 2 37.22 25.52 12.52 o -7 6 2 571.05 558.65 57.19 o -6 6 2 117.61 127.54 30.92 o -5 6 2 429.72 420.09 32.91 o -4 6 2 455.15 454.14 30.03 o -3 6 2 5.27 0.03 11.28 o -2 6 2 15.99 14.26 8.66 o -1 6 2 513.32 556.76 16.58 o 0 6 2 0.79 15.55 12.58 o 1 6 2 1610.80 1739.06 45.64 o 2 6 2 241.15 266.98 20.12 o 3 6 2 551.86 479.47 33.03 o 4 6 2 1067.77 1036.40 77.34 o 5 6 2 6.05 25.06 13.47 o 6 6 2 391.39 380.86 21.05 o 7 6 2 274.27 271.05 19.89 o 8 6 2 0.95 -15.45 16.68 o 9 6 2 53.28 54.68 19.34 o -8 7 2 45.86 56.93 21.28 o -7 7 2 7.95 30.96 17.68 o -6 7 2 144.30 138.84 18.46 o -5 7 2 179.57 166.09 18.08 o -4 7 2 114.92 118.69 16.58 o -3 7 2 256.99 263.40 32.14 o -2 7 2 2.78 -13.13 13.19 o -1 7 2 3.01 -17.84 11.89 o 0 7 2 400.18 330.53 26.95 o 2 7 2 56.85 47.64 22.23 o 3 7 2 113.20 90.79 15.64 o 4 7 2 52.68 33.16 25.34 o 5 7 2 201.98 212.67 19.78 o 6 7 2 310.68 307.66 22.13 o 7 7 2 5.13 12.41 17.79 o -5 8 2 70.63 81.13 40.66 o -4 8 2 0.28 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