#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:32:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181174 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225383.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_2225383_Fobs loop_ _publ_author_name 'Su, Yong-Qing' 'Li, Cong' 'Wang, Ping' _publ_section_title ; (E)-N'-(3,5-Dibromo-2-hydroxybenzylidene)nicotinohydrazide ; _journal_coeditor_code SU2163 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o670 _journal_volume 66 _journal_year 2010 _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 92.194 _cell_angle_gamma 90.000 _cell_length_a 17.0132 _cell_length_b 8.0910 _cell_length_c 10.1531 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file su2163Isup2.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 205.69 _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 7725.33 2522.93 80.57 o 2 0 0 2451.40 2171.18 70.61 o 3 0 0 250.81 284.62 29.67 o 4 0 0 6461.82 6042.65 193.64 o 5 0 0 30825.49 28078.47 875.49 o 6 0 0 10254.44 9908.06 316.23 o 7 0 0 2751.67 2797.25 92.92 o 8 0 0 1857.84 2127.60 67.80 o 9 0 0 110.01 109.95 11.93 o 10 0 0 178.18 223.54 15.14 o 11 0 0 1886.08 2122.90 56.25 o 12 0 0 3782.96 4004.90 143.82 o 13 0 0 5840.83 6379.24 218.76 o 14 0 0 439.09 461.35 41.59 o 15 0 0 624.78 741.20 55.88 o 16 0 0 633.09 659.32 52.42 o 17 0 0 2428.53 2568.42 111.76 o 18 0 0 3771.80 3820.36 148.59 o 19 0 0 810.03 973.82 74.08 o 20 0 0 51.83 22.53 51.98 o 21 0 0 15.82 -77.33 51.55 o 1 1 0 156.51 159.54 6.28 o 2 1 0 261.14 248.60 8.11 o 3 1 0 0.07 -0.87 3.68 o 4 1 0 879.96 869.32 58.48 o 5 1 0 17571.88 16485.15 538.33 o 6 1 0 17705.77 16555.41 367.43 o 7 1 0 19485.76 18756.54 336.62 o 8 1 0 33.30 48.84 8.65 o 9 1 0 208.55 232.89 12.03 o 10 1 0 5165.55 5276.27 101.07 o 11 1 0 4616.46 4561.23 112.53 o 12 1 0 7122.32 7197.76 171.52 o 13 1 0 1018.87 979.44 39.82 o 14 1 0 93.29 91.39 22.56 o 15 1 0 91.51 96.30 26.46 o 16 1 0 805.23 845.88 54.37 o 17 1 0 25.42 54.49 29.98 o 18 1 0 74.26 92.66 33.18 o 19 1 0 59.45 68.26 34.41 o 20 1 0 94.55 101.19 34.92 o 21 1 0 21.36 11.67 37.24 o 0 2 0 3043.20 2985.68 71.69 o 1 2 0 1884.73 2271.47 37.20 o 2 2 0 13832.71 14198.57 219.22 o 3 2 0 1523.60 1554.51 23.62 o 4 2 0 538.19 491.65 10.98 o 5 2 0 283.84 220.83 9.49 o 6 2 0 403.46 440.45 13.71 o 7 2 0 2003.63 2064.40 41.91 o 8 2 0 66.51 52.23 7.51 o 9 2 0 74.27 57.37 8.54 o 10 2 0 17.47 17.57 13.63 o 11 2 0 152.51 148.48 18.66 o 12 2 0 548.76 557.65 30.47 o 13 2 0 325.19 325.60 26.62 o 14 2 0 18.74 10.80 21.11 o 15 2 0 0.48 6.89 24.98 o 16 2 0 811.90 629.91 131.69 o 17 2 0 457.35 458.74 36.33 o 18 2 0 6.59 -5.43 26.84 o 19 2 0 7.34 35.52 33.27 o 20 2 0 5.75 2.68 35.76 o 1 3 0 20.89 20.37 4.58 o 2 3 0 929.17 962.32 18.96 o 3 3 0 141.36 133.47 8.50 o 4 3 0 990.99 955.86 25.14 o 5 3 0 429.85 466.28 13.69 o 6 3 0 3672.34 4123.68 66.97 o 7 3 0 68.69 67.09 7.40 o 8 3 0 87.71 82.73 18.27 o 9 3 0 146.47 154.95 20.90 o 10 3 0 5.26 4.82 12.49 o 11 3 0 629.95 666.21 30.33 o 12 3 0 459.11 516.53 29.24 o 13 3 0 626.69 631.62 58.91 o 14 3 0 228.82 138.71 26.43 o 15 3 0 125.67 129.60 28.31 o 16 3 0 106.16 139.12 29.41 o 17 3 0 317.24 292.47 79.49 o 18 3 0 0.12 -31.41 31.60 o 19 3 0 3.14 -8.05 33.89 o 20 3 0 0.07 -5.31 32.73 o 0 4 0 5764.17 6208.65 141.21 o 1 4 0 10394.67 10527.43 165.72 o 2 4 0 2514.62 2480.69 43.36 o 3 4 0 119.15 125.54 8.77 o 4 4 0 1433.78 1446.64 32.89 o 5 4 0 396.09 410.84 15.89 o 6 4 0 3479.90 3631.20 70.94 o 7 4 0 504.15 494.87 15.75 o 8 4 0 198.69 209.44 11.48 o 9 4 0 475.35 455.40 19.00 o 10 4 0 20.12 0.60 12.07 o 11 4 0 763.12 729.89 30.82 o 12 4 0 1239.36 1145.93 33.76 o 13 4 0 439.62 477.94 31.20 o 14 4 0 434.27 431.40 33.08 o 15 4 0 168.85 111.79 28.80 o 16 4 0 939.84 830.00 60.21 o 17 4 0 770.99 760.26 60.21 o 18 4 0 317.00 332.54 95.52 o 19 4 0 251.45 228.25 63.90 o 1 5 0 262.71 306.54 12.71 o 2 5 0 450.57 426.98 15.27 o 3 5 0 166.33 152.66 13.49 o 4 5 0 1304.07 1214.55 26.49 o 5 5 0 1953.85 1840.29 43.41 o 6 5 0 5816.53 5658.02 108.17 o 7 5 0 3311.74 3236.16 66.19 o 8 5 0 983.39 1045.52 33.85 o 9 5 0 1.48 14.52 15.92 o 10 5 0 1800.17 1763.62 51.30 o 11 5 0 1955.48 1773.13 52.65 o 12 5 0 1699.88 1625.79 72.13 o 13 5 0 444.20 490.32 30.03 o 14 5 0 360.03 300.90 26.79 o 15 5 0 11.20 -1.18 20.75 o 16 5 0 182.59 156.54 24.57 o 17 5 0 27.22 10.35 22.97 o 18 5 0 106.15 50.71 26.36 o 0 6 0 5326.75 5468.68 129.87 o 1 6 0 1469.25 1479.98 53.46 o 2 6 0 19.15 23.54 10.33 o 3 6 0 15.75 13.58 10.42 o 4 6 0 396.68 422.60 17.75 o 5 6 0 801.90 857.81 27.27 o 6 6 0 267.20 284.82 17.83 o 7 6 0 196.47 218.94 17.91 o 8 6 0 17.31 14.55 17.90 o 9 6 0 42.41 57.96 21.88 o 10 6 0 0.75 -1.79 20.16 o 11 6 0 35.09 20.59 31.62 o 12 6 0 193.55 206.44 91.62 o 13 6 0 175.42 182.59 67.15 o 14 6 0 28.70 -2.36 19.60 o 15 6 0 20.96 7.64 21.01 o 16 6 0 18.34 -21.25 27.36 o 17 6 0 102.76 106.10 30.15 o 1 7 0 113.54 123.75 12.59 o 2 7 0 249.61 292.94 16.68 o 3 7 0 29.97 31.81 13.62 o 4 7 0 19.63 -5.21 14.70 o 5 7 0 15.78 8.06 18.73 o 6 7 0 433.85 486.46 23.76 o 7 7 0 105.59 162.63 18.49 o 8 7 0 190.79 163.97 23.53 o 9 7 0 41.56 30.56 25.34 o 10 7 0 79.58 110.36 24.76 o 11 7 0 0.91 -1.83 24.72 o 12 7 0 61.31 49.25 60.86 o 13 7 0 30.89 43.46 41.15 o 14 7 0 49.75 16.45 26.31 o 15 7 0 38.14 -14.10 31.07 o 0 8 0 169.51 137.44 22.16 o 1 8 0 272.65 188.71 18.10 o 2 8 0 8.54 18.68 15.20 o 3 8 0 23.35 50.48 19.45 o 4 8 0 17.14 29.48 16.97 o 5 8 0 44.39 61.92 17.72 o 6 8 0 56.23 49.75 18.82 o 7 8 0 103.83 127.65 29.46 o 8 8 0 7.19 -1.23 23.23 o 9 8 0 45.72 39.60 23.42 o 10 8 0 30.57 29.13 26.21 o 11 8 0 0.20 1.66 26.87 o 12 8 0 3.57 8.45 26.65 o 13 8 0 1.06 -13.86 40.72 o 1 9 0 4.55 21.16 20.52 o 2 9 0 0.26 -1.71 19.44 o 3 9 0 45.16 51.28 21.04 o 4 9 0 2.22 -16.82 19.83 o 5 9 0 220.97 180.73 23.42 o 6 9 0 344.12 230.41 29.55 o 7 9 0 1.46 19.66 26.21 o 8 9 0 33.33 50.52 33.79 o 9 9 0 22.20 5.65 27.62 o 10 9 0 2.07 7.36 38.99 o 0 10 0 19.70 -7.80 42.02 o 1 10 0 53.49 37.48 32.15 o 2 10 0 1.68 -1.21 27.86 o 3 10 0 2.93 -40.15 26.77 o 4 10 0 4.40 12.11 28.62 o -21 1 1 70.30 56.79 37.49 o -20 1 1 0.48 -17.49 34.97 o -19 1 1 124.85 109.36 33.52 o -18 1 1 21.12 22.16 57.40 o -17 1 1 87.74 144.26 31.88 o -16 1 1 213.35 225.34 30.17 o -15 1 1 229.06 313.55 30.95 o -14 1 1 188.57 229.81 32.06 o -13 1 1 95.83 119.00 16.20 o -12 1 1 687.12 676.82 25.34 o -11 1 1 4361.69 4295.27 84.89 o -10 1 1 1676.55 1568.99 36.29 o -9 1 1 4004.41 3756.23 152.64 o -8 1 1 7205.85 7564.02 186.03 o -7 1 1 180.22 201.16 17.29 o -6 1 1 6088.26 5984.14 110.42 o -5 1 1 5164.60 5119.71 94.51 o -4 1 1 4009.86 4073.08 86.85 o -3 1 1 19580.15 19600.78 349.27 o -2 1 1 4409.51 4470.10 79.81 o -1 1 1 140.11 190.85 18.41 o 0 1 1 1683.66 1830.97 41.50 o 1 1 1 2666.08 2759.69 49.56 o 2 1 1 1058.50 1099.96 26.34 o 3 1 1 3860.65 4222.29 71.99 o 4 1 1 55.32 57.95 3.95 o 5 1 1 40.27 37.56 5.51 o 6 1 1 6030.77 6280.11 127.82 o 7 1 1 6175.39 5870.24 100.57 o 8 1 1 9950.76 9726.32 163.12 o 9 1 1 3137.43 2911.26 77.71 o 10 1 1 1058.12 954.27 27.50 o 11 1 1 259.89 322.40 20.84 o 12 1 1 1990.48 2119.99 61.35 o 13 1 1 497.27 610.36 33.41 o 14 1 1 1120.46 1136.96 59.78 o 15 1 1 1052.83 1106.40 56.53 o 16 1 1 15.80 23.24 27.94 o 17 1 1 78.25 24.74 34.01 o 18 1 1 0.19 10.16 30.77 o 19 1 1 29.76 75.96 31.43 o 20 1 1 47.50 81.42 34.14 o -20 2 1 265.22 303.43 39.96 o -19 2 1 0.10 -0.28 32.86 o -18 2 1 481.99 524.58 40.49 o -17 2 1 1357.03 1502.74 58.52 o -16 2 1 3409.90 3235.11 126.06 o -15 2 1 2741.17 2934.13 84.48 o -14 2 1 311.08 306.78 61.08 o -13 2 1 51.67 59.35 20.35 o -12 2 1 1838.64 1835.02 55.69 o -11 2 1 518.67 476.12 19.89 o -10 2 1 1427.61 1363.55 32.97 o -9 2 1 150.32 177.92 11.53 o -8 2 1 209.90 234.50 11.79 o -7 2 1 323.23 344.67 13.54 o -6 2 1 3741.56 3676.52 69.84 o -5 2 1 5390.88 5190.50 101.58 o -4 2 1 22444.54 22846.50 348.71 o -3 2 1 9739.29 9778.25 150.49 o -2 2 1 35429.04 37406.71 664.68 o -1 2 1 19421.32 20475.44 364.95 o 0 2 1 37947.27 38678.55 686.82 o 1 2 1 18087.52 18744.31 288.62 o 2 2 1 38619.84 38230.40 586.02 o 3 2 1 14638.00 15336.09 181.76 o 4 2 1 1715.30 1767.50 34.40 o 5 2 1 1358.58 1482.03 25.39 o 6 2 1 3890.44 4143.17 64.04 o 7 2 1 323.92 275.68 15.32 o 8 2 1 545.42 537.62 18.53 o 9 2 1 60.39 59.63 11.66 o 10 2 1 12.78 29.18 12.33 o 11 2 1 322.84 341.15 20.10 o 12 2 1 2302.13 2194.58 63.57 o 13 2 1 5185.28 5209.43 224.40 o 14 2 1 2363.45 2291.46 110.68 o 15 2 1 922.65 974.29 44.74 o 16 2 1 68.14 34.62 25.48 o 17 2 1 469.47 548.35 41.08 o 18 2 1 974.74 1144.58 53.30 o 19 2 1 1022.49 1147.60 71.48 o 20 2 1 827.22 964.77 52.25 o -20 3 1 26.60 -0.77 37.02 o -19 3 1 1.40 -13.18 51.33 o -18 3 1 98.84 35.44 30.47 o -17 3 1 40.16 6.76 29.98 o -16 3 1 177.92 191.47 61.51 o -15 3 1 9.62 1.30 25.49 o -14 3 1 1002.68 945.49 75.16 o -13 3 1 38.05 41.70 21.54 o -12 3 1 582.66 501.65 57.62 o -11 3 1 4898.27 4881.30 137.54 o -10 3 1 6639.43 6126.84 116.49 o -9 3 1 8020.30 7545.46 140.68 o -8 3 1 1836.52 1835.75 39.64 o -7 3 1 1602.03 1669.13 35.26 o -6 3 1 2674.52 2411.57 41.34 o -5 3 1 11170.22 11236.44 174.11 o -4 3 1 7948.93 7668.97 140.10 o -3 3 1 602.86 524.31 15.06 o -2 3 1 77.70 77.00 6.44 o -1 3 1 2475.00 2579.57 49.77 o 0 3 1 39.68 37.42 5.58 o 1 3 1 3035.89 3136.65 51.71 o 2 3 1 672.82 629.40 16.12 o 3 3 1 4471.14 4509.02 158.94 o 4 3 1 1212.31 1156.16 17.03 o 5 3 1 456.26 447.10 10.09 o 6 3 1 16873.33 16974.38 201.91 o 7 3 1 6553.13 5942.62 123.48 o 8 3 1 13986.09 13280.49 392.79 o 9 3 1 5297.12 4958.50 150.06 o 10 3 1 278.30 260.37 17.25 o 11 3 1 959.33 901.66 56.97 o 12 3 1 2182.13 2252.65 128.23 o 13 3 1 2995.45 3046.45 134.72 o 14 3 1 2946.00 2864.74 134.94 o 15 3 1 136.86 151.34 27.73 o 16 3 1 648.11 634.58 41.80 o 17 3 1 9.09 -16.35 30.83 o 18 3 1 10.57 38.10 29.65 o 19 3 1 225.05 284.06 40.78 o 20 3 1 90.27 84.16 85.99 o -19 4 1 72.22 -0.37 38.12 o -18 4 1 3.47 -16.65 29.79 o -17 4 1 252.09 230.54 85.77 o -16 4 1 304.72 195.94 30.82 o -15 4 1 759.95 677.95 49.82 o -14 4 1 204.64 173.24 25.99 o -13 4 1 28.27 20.83 15.99 o -12 4 1 287.13 314.95 19.44 o -11 4 1 326.10 291.61 28.27 o -10 4 1 564.88 488.13 38.92 o -9 4 1 228.20 224.73 12.57 o -8 4 1 48.69 59.85 9.24 o -7 4 1 586.11 530.01 15.93 o -6 4 1 92.02 84.36 9.83 o -5 4 1 223.10 232.33 12.80 o -4 4 1 5155.16 5299.04 99.62 o -3 4 1 26.03 30.85 8.15 o -2 4 1 3863.75 4119.31 68.07 o -1 4 1 72.32 79.51 10.57 o 0 4 1 3636.18 3596.38 60.24 o 1 4 1 3220.47 3188.96 54.03 o 2 4 1 3547.74 3558.17 59.72 o 3 4 1 1319.39 1313.19 23.29 o 4 4 1 17.54 15.83 6.99 o 5 4 1 34.99 44.48 6.76 o 6 4 1 592.67 559.39 21.65 o 7 4 1 1263.89 1224.16 31.38 o 8 4 1 319.56 350.01 16.57 o 9 4 1 52.22 26.44 11.08 o 10 4 1 140.99 113.49 13.82 o 11 4 1 21.66 24.99 13.31 o 12 4 1 159.76 151.70 23.62 o 13 4 1 415.89 401.32 30.14 o 14 4 1 603.14 579.81 39.42 o 15 4 1 148.33 137.64 29.97 o 16 4 1 25.69 11.32 28.92 o 17 4 1 46.89 -12.40 31.28 o 18 4 1 379.70 334.52 55.23 o 19 4 1 321.51 314.86 40.19 o -18 5 1 195.41 158.26 28.27 o -17 5 1 112.25 78.06 24.47 o -16 5 1 23.32 8.49 20.95 o -15 5 1 0.13 -21.36 19.93 o -14 5 1 274.91 208.01 21.91 o -13 5 1 63.87 52.68 18.46 o -12 5 1 404.54 350.07 32.92 o -11 5 1 9.76 16.25 16.39 o -10 5 1 1.54 16.79 12.77 o -9 5 1 47.32 44.24 13.85 o -8 5 1 549.39 529.64 21.43 o -7 5 1 51.05 47.94 11.79 o -6 5 1 55.76 55.35 11.21 o -5 5 1 46.35 67.18 13.28 o -4 5 1 6.82 -7.18 9.63 o -3 5 1 138.77 164.96 12.80 o -2 5 1 439.62 453.78 15.06 o -1 5 1 362.83 431.57 15.11 o 0 5 1 1745.27 1878.13 36.07 o 1 5 1 2.54 2.76 7.82 o 2 5 1 68.41 67.19 8.94 o 3 5 1 558.80 627.02 18.32 o 4 5 1 26.80 28.27 8.88 o 5 5 1 837.41 879.29 22.29 o 6 5 1 2.19 -5.75 9.04 o 7 5 1 33.71 42.08 10.23 o 8 5 1 64.91 61.45 15.14 o 9 5 1 492.79 477.52 41.93 o 10 5 1 3.66 -3.34 13.32 o 11 5 1 77.25 77.04 15.74 o 12 5 1 71.60 50.54 21.48 o 13 5 1 83.98 39.67 17.23 o 14 5 1 124.40 153.51 20.41 o 15 5 1 63.28 67.29 21.82 o 16 5 1 18.11 23.35 35.32 o 17 5 1 45.78 40.28 24.45 o 18 5 1 51.04 17.51 29.87 o -17 6 1 147.68 119.29 38.99 o -16 6 1 300.03 288.52 36.66 o -15 6 1 59.66 5.84 21.68 o -14 6 1 22.61 4.23 27.07 o -13 6 1 0.41 -7.99 21.63 o -12 6 1 21.03 20.23 22.90 o -11 6 1 17.15 -29.15 19.43 o -10 6 1 36.46 17.09 18.92 o -9 6 1 28.19 40.72 27.51 o -8 6 1 76.62 73.82 19.65 o -7 6 1 460.58 492.27 28.32 o -6 6 1 389.33 412.89 19.44 o -5 6 1 1692.05 1634.09 39.82 o -4 6 1 355.31 325.15 21.09 o -3 6 1 816.45 797.02 31.33 o -2 6 1 35.95 48.13 12.75 o -1 6 1 96.94 98.69 12.69 o 0 6 1 1275.70 1228.41 28.54 o 1 6 1 1894.86 1760.15 39.62 o 2 6 1 480.29 444.03 17.10 o 3 6 1 646.14 679.01 25.08 o 4 6 1 543.24 557.19 19.37 o 5 6 1 111.09 150.55 16.76 o 6 6 1 4.20 -8.13 13.88 o 7 6 1 3.20 9.17 15.41 o 8 6 1 225.61 268.65 63.03 o 9 6 1 243.83 276.15 31.62 o 10 6 1 4.79 -25.16 19.92 o 11 6 1 242.83 238.53 71.48 o 12 6 1 84.32 37.09 24.67 o 13 6 1 238.23 178.88 31.85 o 14 6 1 211.83 202.40 23.45 o 15 6 1 11.49 8.16 20.77 o 16 6 1 4.07 7.16 24.22 o 17 6 1 15.42 13.10 31.02 o -15 7 1 31.96 27.28 32.04 o -14 7 1 9.75 40.15 29.53 o -13 7 1 1.76 -21.77 27.08 o -12 7 1 137.33 183.77 29.36 o -11 7 1 547.42 640.26 51.98 o -10 7 1 695.61 694.85 51.12 o -9 7 1 282.92 241.88 28.37 o -8 7 1 507.68 531.66 25.87 o -7 7 1 0.85 -20.84 13.89 o -6 7 1 1284.88 1235.38 36.31 o -5 7 1 120.72 114.33 16.24 o -4 7 1 932.74 888.00 32.15 o -3 7 1 196.14 217.05 29.72 o -2 7 1 441.24 481.80 23.08 o -1 7 1 119.70 132.50 15.59 o 0 7 1 2.63 16.54 12.57 o 1 7 1 17.64 22.24 11.99 o 2 7 1 309.01 265.82 16.88 o 3 7 1 1.60 -7.40 12.88 o 4 7 1 59.84 54.69 13.85 o 5 7 1 373.30 376.64 18.78 o 6 7 1 308.51 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