#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:10:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181149 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/28/2222839.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_2222839_Fobs loop_ _publ_author_name 'Jamal, Rifat Ara' 'Ashiq, Uzma' 'Arshad, Muhammad Nadeem' 'Maqsood, Zahida Tasneem' 'Khan, Islam Ullah' _publ_section_title ; 4-Hydroxybenzohydrazide ; _journal_coeditor_code PV2171 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1764 _journal_volume 65 _journal_year 2009 _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 93.489 _cell_angle_gamma 90.000 _cell_length_a 5.0587 _cell_length_b 17.2149 _cell_length_c 7.8178 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7487 _cod_data_source_file pv2171Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4h_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.04 _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 1623.81 1749.92 32.17 o 2 0 0 926.65 988.13 26.73 o 3 0 0 111.41 115.45 4.93 o 4 0 0 0.06 0.63 1.11 o 5 0 0 6.13 2.73 1.68 o 6 0 0 2.02 3.90 0.53 o 1 1 0 3817.47 3774.03 48.61 o 2 1 0 680.39 701.26 19.41 o 3 1 0 0.39 0.84 0.61 o 4 1 0 4.09 3.94 1.06 o 5 1 0 6.53 6.79 0.53 o 6 1 0 0.47 -0.24 0.44 o 0 2 0 124.18 111.00 5.34 o 1 2 0 323.80 336.30 3.21 o 2 2 0 3038.99 3095.74 40.50 o 3 2 0 0.55 -0.09 0.23 o 4 2 0 291.23 297.83 4.66 o 5 2 0 194.93 190.37 3.46 o 6 2 0 41.11 39.40 1.79 o 1 3 0 577.83 525.46 3.87 o 2 3 0 214.54 241.47 3.16 o 3 3 0 722.68 827.35 9.99 o 4 3 0 243.04 229.92 4.39 o 5 3 0 418.83 420.96 6.65 o 6 3 0 4.27 4.75 0.90 o 0 4 0 99.00 98.79 1.46 o 1 4 0 638.28 646.58 5.88 o 2 4 0 281.84 255.06 3.38 o 3 4 0 154.12 165.72 2.47 o 4 4 0 52.31 47.18 1.38 o 5 4 0 20.22 19.87 1.42 o 6 4 0 12.27 9.34 1.14 o 1 5 0 900.54 910.65 7.95 o 2 5 0 177.17 189.21 2.04 o 3 5 0 299.57 323.20 4.37 o 4 5 0 0.05 -0.36 0.41 o 5 5 0 98.73 92.33 2.89 o 6 5 0 32.06 30.60 1.79 o 0 6 0 151.95 162.04 2.55 o 1 6 0 25.87 30.31 0.53 o 2 6 0 75.64 95.95 1.10 o 3 6 0 2.33 1.89 0.25 o 4 6 0 90.70 78.71 2.00 o 5 6 0 16.92 15.40 2.11 o 6 6 0 64.95 62.70 4.43 o 1 7 0 173.89 172.38 1.93 o 2 7 0 245.84 265.65 2.62 o 3 7 0 26.09 32.10 0.78 o 4 7 0 10.89 8.86 0.47 o 5 7 0 21.24 20.25 3.30 o 6 7 0 15.53 18.58 1.82 o 0 8 0 3517.76 3569.60 46.08 o 1 8 0 570.31 578.47 5.00 o 2 8 0 22.48 24.17 0.80 o 3 8 0 2.14 2.48 0.35 o 4 8 0 16.61 16.33 0.75 o 5 8 0 6.23 4.56 0.69 o 6 8 0 0.02 0.18 0.44 o 1 9 0 413.15 423.17 3.82 o 2 9 0 14.30 17.25 0.59 o 3 9 0 2.17 2.90 0.42 o 4 9 0 1.96 2.42 0.49 o 5 9 0 6.88 8.02 0.70 o 6 9 0 10.48 8.31 0.97 o 0 10 0 11.77 14.68 0.97 o 1 10 0 0.86 1.86 0.26 o 2 10 0 298.89 276.11 3.42 o 3 10 0 118.83 122.98 1.86 o 4 10 0 1.98 2.39 0.89 o 5 10 0 109.41 102.22 2.91 o 6 10 0 4.07 6.45 0.96 o 1 11 0 4.69 3.88 0.33 o 2 11 0 5.75 5.31 0.39 o 3 11 0 409.27 400.51 4.46 o 4 11 0 0.16 -0.22 0.61 o 5 11 0 72.29 69.79 2.44 o 0 12 0 1.36 1.70 0.50 o 1 12 0 394.95 380.11 4.34 o 2 12 0 29.50 28.60 0.83 o 3 12 0 341.58 329.03 4.12 o 4 12 0 11.83 12.96 1.18 o 5 12 0 4.15 3.69 0.91 o 1 13 0 27.74 25.96 0.75 o 2 13 0 737.60 708.99 9.02 o 3 13 0 13.77 13.28 0.76 o 4 13 0 9.39 8.41 1.08 o 5 13 0 0.88 3.07 0.91 o 0 14 0 58.38 59.28 1.60 o 1 14 0 155.83 142.73 2.25 o 2 14 0 111.59 104.59 2.12 o 3 14 0 6.86 6.64 0.64 o 4 14 0 20.46 22.16 1.56 o 5 14 0 7.41 7.80 1.89 o 1 15 0 22.15 20.47 0.79 o 2 15 0 105.15 96.67 2.25 o 3 15 0 12.10 12.29 0.90 o 4 15 0 16.92 18.11 2.01 o 5 15 0 35.09 39.79 2.20 o 0 16 0 50.21 40.04 1.58 o 1 16 0 30.16 18.30 0.80 o 2 16 0 13.39 14.33 0.87 o 3 16 0 9.04 8.30 0.82 o 4 16 0 8.36 9.89 1.30 o 1 17 0 1.37 0.37 0.48 o 2 17 0 7.03 8.98 0.77 o 3 17 0 33.80 35.52 1.45 o 4 17 0 48.53 57.99 3.36 o 0 18 0 57.14 53.76 3.84 o 1 18 0 16.88 14.61 1.04 o 2 18 0 1.67 2.34 0.67 o 3 18 0 76.03 90.81 2.23 o 4 18 0 0.10 0.85 1.20 o 1 19 0 6.81 6.72 0.81 o 2 19 0 0.29 0.05 0.67 o 3 19 0 6.77 10.02 0.99 o 0 20 0 0.89 0.34 0.75 o 1 20 0 4.64 6.13 0.83 o 2 20 0 1.94 1.54 0.82 o 3 20 0 40.50 46.68 2.06 o 1 21 0 28.01 24.49 1.34 o 2 21 0 55.69 63.33 3.43 o 0 22 0 31.02 30.62 4.61 o 1 22 0 15.12 23.60 1.50 o -6 1 1 18.73 20.15 1.04 o -5 1 1 148.36 156.65 2.53 o -4 1 1 0.70 0.24 0.33 o -3 1 1 79.51 83.40 1.59 o -2 1 1 162.02 193.96 2.97 o -1 1 1 0.38 1.34 0.10 o 0 1 1 163.54 155.58 2.05 o 1 1 1 0.27 1.82 0.13 o 2 1 1 3.42 8.05 0.84 o 3 1 1 26.14 29.37 1.66 o 4 1 1 710.02 688.44 14.63 o 5 1 1 94.85 97.24 2.03 o 6 1 1 31.85 34.79 2.58 o -6 2 1 34.65 36.83 1.06 o -5 2 1 236.97 241.03 4.22 o -4 2 1 446.65 443.93 6.67 o -3 2 1 86.73 94.86 1.84 o -2 2 1 57.91 56.13 0.98 o -1 2 1 1123.19 1196.34 9.07 o 0 2 1 17.69 17.03 0.24 o 1 2 1 128.44 117.65 0.96 o 2 2 1 93.57 102.09 1.50 o 3 2 1 1.43 4.46 0.37 o 4 2 1 12.66 12.47 0.78 o 5 2 1 243.42 242.83 4.18 o 6 2 1 10.72 13.37 1.22 o -6 3 1 9.32 8.39 1.71 o -5 3 1 105.99 109.61 2.47 o -4 3 1 94.60 104.50 2.22 o -3 3 1 235.33 272.57 3.70 o -2 3 1 9.83 12.83 0.34 o -1 3 1 363.79 362.13 3.14 o 0 3 1 23.46 20.44 0.31 o 1 3 1 112.10 115.97 0.97 o 2 3 1 590.54 730.96 8.77 o 3 3 1 288.66 322.54 4.49 o 4 3 1 327.69 328.77 5.20 o 5 3 1 50.33 47.48 1.48 o 6 3 1 2.09 1.80 0.79 o -6 4 1 0.06 -0.25 0.71 o -5 4 1 1.23 0.41 0.78 o -4 4 1 40.38 38.51 1.28 o -3 4 1 172.95 214.18 3.08 o -2 4 1 871.31 947.35 8.92 o -1 4 1 2.93 2.77 0.18 o 0 4 1 165.70 171.74 1.35 o 1 4 1 888.34 876.96 10.56 o 2 4 1 56.81 64.86 1.30 o 3 4 1 85.67 99.33 2.17 o 4 4 1 4.80 4.16 0.58 o 5 4 1 1.10 0.95 0.54 o 6 4 1 0.03 -0.47 0.81 o -6 5 1 5.73 7.81 1.13 o -5 5 1 8.54 8.98 1.02 o -4 5 1 0.32 0.30 0.44 o -3 5 1 91.02 101.42 1.41 o -2 5 1 227.11 235.89 2.18 o -1 5 1 36.46 39.16 0.61 o 0 5 1 432.92 443.16 3.35 o 1 5 1 715.97 717.73 6.70 o 2 5 1 1355.73 1515.92 16.25 o 3 5 1 1.15 0.15 0.31 o 4 5 1 84.77 70.75 2.59 o 5 5 1 37.05 30.48 4.59 o 6 5 1 0.05 -0.52 0.90 o -6 6 1 4.03 4.87 0.53 o -5 6 1 84.90 75.61 1.59 o -4 6 1 72.14 65.19 1.24 o -3 6 1 74.95 79.47 1.24 o -2 6 1 243.09 265.89 2.48 o -1 6 1 169.74 182.61 1.89 o 0 6 1 328.38 305.96 2.66 o 1 6 1 3.69 6.11 0.22 o 2 6 1 267.19 278.14 2.83 o 3 6 1 11.43 9.34 0.39 o 4 6 1 0.40 0.19 0.53 o 5 6 1 5.64 3.24 2.23 o 6 6 1 19.30 15.41 1.63 o -6 7 1 41.84 40.74 1.54 o -5 7 1 0.03 -0.08 0.35 o -4 7 1 23.03 20.94 0.73 o -3 7 1 5.30 3.79 0.35 o -2 7 1 6.42 6.40 0.30 o -1 7 1 0.56 -0.18 0.18 o 0 7 1 0.36 0.04 0.19 o 1 7 1 4.85 5.49 0.23 o 2 7 1 1.28 4.06 0.25 o 3 7 1 11.09 10.12 0.49 o 4 7 1 34.01 28.81 0.83 o 5 7 1 69.42 68.93 4.51 o 6 7 1 13.30 16.39 2.43 o -6 8 1 0.06 -0.35 0.63 o -5 8 1 9.98 8.78 0.67 o -4 8 1 45.24 43.88 1.72 o -3 8 1 6.45 6.37 0.45 o -2 8 1 4.11 4.44 0.34 o -1 8 1 375.90 425.44 4.06 o 0 8 1 1558.30 1700.22 14.80 o 1 8 1 25.77 30.09 0.52 o 2 8 1 204.43 194.99 2.22 o 3 8 1 42.19 40.05 1.09 o 4 8 1 0.16 0.85 0.36 o 5 8 1 11.04 10.43 0.67 o 6 8 1 16.42 20.77 0.98 o -6 9 1 0.15 -0.51 0.79 o -5 9 1 6.47 5.47 0.64 o -4 9 1 23.58 25.18 1.05 o -3 9 1 69.15 66.86 1.37 o -2 9 1 448.36 459.26 4.85 o -1 9 1 527.24 569.17 6.07 o 0 9 1 633.43 657.90 6.06 o 1 9 1 204.52 222.65 2.09 o 2 9 1 2.55 2.91 0.31 o 3 9 1 24.81 18.95 0.82 o 4 9 1 90.14 75.94 2.22 o 5 9 1 78.90 80.26 2.40 o 6 9 1 16.03 20.64 1.73 o -6 10 1 3.72 4.48 0.91 o -5 10 1 2.87 3.06 0.81 o -4 10 1 214.99 198.60 3.69 o -3 10 1 342.93 330.89 3.74 o -2 10 1 21.18 19.51 0.61 o -1 10 1 66.94 74.78 1.40 o 0 10 1 51.89 50.37 0.91 o 1 10 1 18.48 17.24 0.49 o 2 10 1 207.51 196.83 2.33 o 3 10 1 2.50 1.45 0.44 o 4 10 1 99.31 92.52 2.17 o 5 10 1 1.00 -0.01 0.64 o -5 11 1 41.56 36.92 1.81 o -4 11 1 397.32 391.96 7.52 o -3 11 1 51.90 50.62 1.03 o -2 11 1 312.49 310.83 4.16 o -1 11 1 345.04 351.66 5.37 o 0 11 1 472.62 472.05 5.53 o 1 11 1 155.71 177.72 2.02 o 2 11 1 72.99 72.13 1.21 o 3 11 1 1219.38 1184.05 11.93 o 4 11 1 40.68 34.44 3.54 o 5 11 1 6.99 6.63 1.28 o -5 12 1 12.79 11.19 1.23 o -4 12 1 1.72 3.61 0.87 o -3 12 1 248.59 242.11 4.79 o -2 12 1 214.90 205.63 2.89 o -1 12 1 69.12 59.17 2.18 o 0 12 1 58.47 65.61 1.29 o 1 12 1 85.10 72.78 1.12 o 2 12 1 282.06 267.27 3.56 o 3 12 1 0.11 -0.20 0.32 o 4 12 1 16.43 12.82 1.17 o 5 12 1 0.07 0.27 0.75 o -5 13 1 2.46 3.13 0.95 o -4 13 1 15.79 15.79 1.32 o -3 13 1 183.96 177.21 2.99 o -2 13 1 135.10 132.65 2.72 o -1 13 1 150.56 147.84 2.14 o 0 13 1 0.38 0.76 0.32 o 1 13 1 1306.61 1251.81 11.88 o 2 13 1 763.59 735.10 9.82 o 3 13 1 28.15 25.54 1.04 o 4 13 1 0.16 0.42 0.95 o 5 13 1 40.77 44.02 2.50 o -5 14 1 44.62 43.39 2.31 o -4 14 1 22.06 20.80 1.54 o -3 14 1 35.93 34.15 1.39 o -2 14 1 326.71 326.87 5.31 o -1 14 1 185.78 186.12 2.78 o 0 14 1 69.54 69.61 1.60 o 1 14 1 122.94 120.43 2.06 o 2 14 1 239.45 231.67 4.24 o 3 14 1 17.34 15.46 0.82 o 4 14 1 98.67 100.06 5.70 o 5 14 1 13.45 11.74 1.58 o -5 15 1 7.27 7.99 1.29 o -4 15 1 10.11 12.32 1.73 o -3 15 1 64.66 65.77 2.17 o -2 15 1 1.41 1.43 0.58 o -1 15 1 161.47 138.51 3.50 o 0 15 1 36.75 29.11 0.97 o 1 15 1 50.15 41.25 1.01 o 2 15 1 14.38 12.71 1.02 o 3 15 1 1.15 1.42 0.52 o 4 15 1 26.47 25.58 2.43 o 5 15 1 1.13 2.06 1.06 o -4 16 1 11.46 10.39 1.40 o -3 16 1 61.03 59.40 1.67 o -2 16 1 88.01 77.60 2.64 o -1 16 1 271.85 240.56 3.78 o 0 16 1 242.95 197.26 3.68 o 1 16 1 37.98 30.81 0.96 o 2 16 1 18.52 17.85 0.99 o 3 16 1 13.28 13.13 0.97 o 4 16 1 14.41 17.72 1.55 o -4 17 1 0.00 -0.88 0.88 o -3 17 1 18.24 17.86 1.03 o -2 17 1 11.86 9.13 0.89 o -1 17 1 19.39 13.87 0.92 o 0 17 1 0.59 1.00 0.47 o 1 17 1 83.22 68.16 1.63 o 2 17 1 0.23 -0.05 0.50 o 3 17 1 0.96 1.32 0.82 o 4 17 1 3.30 1.48 1.00 o -4 18 1 0.28 0.27 1.01 o -3 18 1 0.02 -0.58 0.61 o -2 18 1 13.96 18.34 1.28 o -1 18 1 0.28 0.36 0.53 o 0 18 1 2.14 4.92 0.63 o 1 18 1 11.68 12.57 0.83 o 2 18 1 0.59 0.17 0.79 o 3 18 1 2.85 3.35 0.79 o 4 18 1 31.01 37.90 2.75 o -3 19 1 32.63 35.39 1.58 o -2 19 1 17.16 18.44 1.32 o -1 19 1 0.22 0.51 0.59 o 0 19 1 2.69 4.92 0.67 o 1 19 1 4.66 4.95 0.73 o 2 19 1 3.26 3.92 0.87 o 3 19 1 1.92 3.24 0.89 o -3 20 1 5.95 9.08 1.03 o -2 20 1 0.16 -0.07 0.64 o -1 20 1 15.58 19.01 1.22 o 0 20 1 4.03 3.51 0.63 o 1 20 1 0.24 -0.41 0.50 o 2 20 1 43.99 56.30 2.46 o 3 20 1 30.52 37.53 1.87 o -2 21 1 20.61 26.05 1.71 o -1 21 1 3.47 2.12 0.81 o 0 21 1 0.12 0.61 0.55 o 1 21 1 60.79 74.62 2.61 o 2 21 1 2.36 1.76 0.88 o -1 22 1 18.67 24.78 1.54 o 0 22 1 33.73 37.48 1.50 o 1 22 1 0.67 1.48 1.26 o -6 0 2 10.35 11.43 1.29 o -5 0 2 64.24 63.65 1.91 o -4 0 2 184.71 191.07 3.75 o -3 0 2 578.29 592.23 8.23 o -2 0 2 142.51 179.35 2.74 o -1 0 2 21620.05 19417.91 248.95 o 0 0 2 1116.99 1034.04 11.04 o 1 0 2 338.81 318.20 3.49 o 2 0 2 1849.62 1892.74 24.51 o 3 0 2 365.19 352.40 5.89 o 4 0 2 0.72 0.58 0.63 o 5 0 2 33.41 33.85 1.17 o 6 0 2 91.27 107.20 6.43 o -6 1 2 25.60 23.64 1.22 o -5 1 2 7.64 6.83 0.54 o -4 1 2 32.14 32.11 0.85 o -3 1 2 80.73 81.23 1.08 o -2 1 2 312.97 346.28 3.45 o -1 1 2 4759.65 4815.48 43.41 o 0 1 2 10502.10 10103.53 74.59 o 1 1 2 0.03 0.52 0.13 o 2 1 2 26.47 29.08 0.57 o 3 1 2 181.03 168.97 2.46 o 4 1 2 31.77 33.16 1.04 o 5 1 2 0.41 0.74 0.48 o 6 1 2 6.90 8.42 0.68 o -6 2 2 2.31 1.87 0.81 o -5 2 2 229.72 248.39 3.45 o -4 2 2 13.49 17.73 0.64 o -3 2 2 755.98 787.45 8.10 o -2 2 2 115.37 138.04 1.58 o -1 2 2 49.56 52.71 0.71 o 0 2 2 241.65 226.88 1.81 o 1 2 2 2775.00 2674.70 21.72 o 2 2 2 420.64 431.22 4.84 o 3 2 2 300.22 323.56 4.65 o 4 2 2 684.92 682.02 9.81 o 5 2 2 86.62 91.28 2.16 o 6 2 2 0.43 -0.53 0.53 o -6 3 2 128.46 124.74 2.86 o -5 3 2 83.44 81.61 1.73 o -4 3 2 16.04 18.70 0.68 o -3 3 2 107.29 118.98 1.64 o -2 3 2 366.59 380.43 3.35 o -1 3 2 63.30 63.22 0.88 o 0 3 2 2996.37 2946.24 20.89 o 1 3 2 4.18 3.65 0.19 o 2 3 2 1081.70 1183.69 11.70 o 3 3 2 112.58 105.53 1.91 o 4 3 2 40.52 38.54 1.60 o 5 3 2 108.90 112.41 3.66 o 6 3 2 5.80 3.92 1.96 o -6 4 2 59.64 58.04 2.05 o -5 4 2 69.78 70.59 1.60 o -4 4 2 8.44 7.47 0.48 o -3 4 2 36.76 31.44 1.02 o -2 4 2 173.66 181.17 1.73 o -1 4 2 268.24 284.66 2.59 o 0 4 2 420.69 413.34 3.16 o 1 4 2 302.76 304.66 2.56 o 2 4 2 0.05 0.67 0.21 o 3 4 2 0.02 -0.11 0.23 o 4 4 2 100.59 96.16 2.45 o 5 4 2 129.83 128.08 4.02 o 6 4 2 18.65 18.75 3.07 o -6 5 2 42.21 38.89 1.84 o -5 5 2 0.00 -0.37 0.37 o -4 5 2 138.58 148.41 2.29 o -3 5 2 18.70 20.78 0.64 o -2 5 2 473.74 471.15 4.10 o -1 5 2 3.40 4.02 0.21 o 0 5 2 86.13 87.81 0.92 o 1 5 2 850.49 869.62 6.90 o 2 5 2 287.36 294.46 3.22 o 3 5 2 61.81 68.98 1.25 o 4 5 2 8.18 5.60 0.46 o 5 5 2 0.98 1.59 0.87 o 6 5 2 0.87 1.31 1.66 o -6 6 2 19.26 16.04 1.43 o -5 6 2 19.77 20.14 1.04 o -4 6 2 0.00 -0.07 0.32 o -3 6 2 163.80 185.29 2.41 o -2 6 2 138.51 139.18 1.47 o -1 6 2 1.96 2.36 0.21 o 0 6 2 84.87 88.40 1.05 o 1 6 2 6.84 3.55 0.20 o 2 6 2 148.61 165.13 1.75 o 3 6 2 0.03 1.19 0.36 o 4 6 2 1.79 0.60 0.31 o 5 6 2 27.45 20.32 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