#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:49:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181103 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218311.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_2218311_Fobs loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Zareef, Muhammad' 'Arfan, Muhammad' 'Bashir, Sarfaraz A.' 'Zaleski, Jacek' _publ_section_title ; N'-(2-Fluorobenzoyl)benzohydrazide ; _journal_coeditor_code BQ2073 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1128 _journal_volume 64 _journal_year 2008 _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 100.891 _cell_angle_gamma 90.000 _cell_length_a 4.7698 _cell_length_b 5.2435 _cell_length_c 23.9135 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7967 _cod_data_source_file bq2073Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FF in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 69.47 _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 2825.89 2681.98 39.34 o 2 0 0 12.70 17.89 0.95 o 3 0 0 1662.19 1851.27 40.99 o 4 0 0 36.50 31.06 2.67 o 5 0 0 175.58 171.48 9.01 o 1 1 0 2334.91 2269.59 56.04 o 2 1 0 684.10 753.33 18.52 o 3 1 0 4.27 5.24 0.45 o 4 1 0 20.75 23.06 0.86 o 5 1 0 75.77 75.29 2.90 o 0 2 0 99.70 90.49 2.73 o 1 2 0 22.71 22.61 0.95 o 2 2 0 139.76 138.38 3.08 o 3 2 0 1.27 2.49 0.51 o 4 2 0 0.10 0.61 0.53 o 5 2 0 58.84 55.54 1.31 o 1 3 0 34.27 32.83 1.64 o 2 3 0 164.34 169.31 4.77 o 3 3 0 93.33 92.15 2.49 o 4 3 0 0.01 -0.31 0.69 o 5 3 0 39.39 38.31 0.96 o 0 4 0 50.27 53.06 1.08 o 1 4 0 75.20 74.56 2.28 o 2 4 0 113.89 109.77 4.87 o 3 4 0 47.71 44.61 0.92 o 4 4 0 0.03 0.55 0.86 o 1 5 0 0.39 0.85 0.75 o 2 5 0 14.55 14.79 1.01 o 3 5 0 24.94 29.55 1.43 o 0 6 0 279.64 294.40 2.74 o 1 6 0 56.32 62.40 1.49 o 2 6 0 5.08 5.83 1.27 o -5 1 1 19.35 18.25 1.18 o -4 1 1 236.99 232.59 5.16 o -3 1 1 3.66 3.41 0.41 o -2 1 1 32.52 32.89 1.63 o -1 1 1 1269.05 1342.93 45.59 o 0 1 1 3.65 3.33 0.19 o 1 1 1 2448.18 2288.55 67.54 o 2 1 1 112.73 114.14 2.99 o 3 1 1 30.54 30.78 0.52 o 4 1 1 3.28 4.20 0.67 o 5 1 1 25.53 24.50 1.33 o -5 2 1 76.42 75.31 1.82 o -4 2 1 9.06 8.14 0.58 o -3 2 1 22.19 23.02 1.11 o -2 2 1 363.99 369.73 10.67 o -1 2 1 182.02 183.54 7.14 o 0 2 1 316.46 295.50 7.05 o 1 2 1 462.73 466.72 12.12 o 2 2 1 453.98 477.82 12.01 o 3 2 1 1.05 1.38 0.45 o 4 2 1 105.97 100.40 4.04 o 5 2 1 1.16 1.26 0.89 o -5 3 1 13.98 15.30 1.09 o -4 3 1 15.81 14.52 0.79 o -3 3 1 57.70 55.50 1.15 o -2 3 1 3.89 4.17 0.47 o -1 3 1 48.27 52.81 1.51 o 0 3 1 53.96 47.84 0.93 o 1 3 1 31.80 33.16 1.02 o 2 3 1 285.91 274.00 6.49 o 3 3 1 28.89 28.69 1.19 o 4 3 1 0.15 -0.12 0.70 o 5 3 1 46.87 49.05 1.52 o -4 4 1 0.27 0.61 0.84 o -3 4 1 21.68 21.55 0.76 o -2 4 1 77.28 77.23 1.69 o -1 4 1 35.39 33.19 0.73 o 0 4 1 0.16 0.79 0.33 o 1 4 1 107.23 108.50 3.28 o 2 4 1 551.92 545.32 24.57 o 3 4 1 65.26 68.09 3.50 o 4 4 1 99.69 100.48 1.43 o -3 5 1 142.17 154.30 3.21 o -2 5 1 0.59 1.36 0.85 o -1 5 1 114.48 115.85 1.67 o 0 5 1 348.53 345.82 4.50 o 1 5 1 103.32 103.23 6.37 o 2 5 1 5.22 4.87 0.92 o 3 5 1 50.05 48.62 2.06 o -2 6 1 0.38 0.62 1.22 o -1 6 1 59.66 60.80 1.78 o 0 6 1 47.86 53.81 1.11 o 1 6 1 26.44 27.03 1.17 o 2 6 1 31.14 33.08 1.47 o -5 0 2 0.00 -0.44 0.96 o -4 0 2 5.26 10.25 2.34 o -3 0 2 323.89 363.59 19.45 o -2 0 2 35.88 24.59 1.68 o -1 0 2 1791.82 1775.94 78.09 o 1 0 2 738.54 781.75 23.66 o 2 0 2 49.47 47.17 0.51 o 3 0 2 109.37 119.18 2.34 o 4 0 2 87.50 76.10 7.00 o 5 0 2 152.09 139.60 9.48 o -5 1 2 35.13 34.16 1.53 o -4 1 2 11.74 15.36 0.58 o -3 1 2 6.91 9.04 0.41 o -2 1 2 259.68 303.43 12.80 o -1 1 2 2096.12 2071.38 45.87 o 0 1 2 609.30 575.12 14.50 o 1 1 2 3566.27 3381.12 88.30 o 2 1 2 518.65 558.19 18.10 o 3 1 2 3.64 4.05 0.39 o 4 1 2 33.40 34.26 1.63 o 5 1 2 13.69 11.84 0.85 o -5 2 2 44.71 46.70 2.39 o -4 2 2 13.34 12.81 0.59 o -3 2 2 103.27 104.32 2.87 o -2 2 2 35.82 30.48 0.49 o -1 2 2 66.75 70.26 2.48 o 0 2 2 478.39 435.57 10.39 o 1 2 2 407.84 400.44 10.23 o 2 2 2 896.47 876.14 29.69 o 3 2 2 226.39 217.16 7.62 o 4 2 2 30.67 30.93 1.60 o 5 2 2 28.02 26.14 1.01 o -5 3 2 75.62 78.66 1.17 o -4 3 2 22.63 21.07 0.69 o -3 3 2 0.25 1.19 0.68 o -2 3 2 202.29 196.37 3.36 o -1 3 2 44.79 44.83 1.17 o 0 3 2 208.14 201.77 3.48 o 1 3 2 130.42 112.62 2.46 o 2 3 2 302.98 300.28 6.68 o 3 3 2 218.14 219.73 5.40 o 4 3 2 27.43 23.97 0.83 o 5 3 2 26.01 24.53 1.13 o -4 4 2 55.31 60.25 2.07 o -3 4 2 3.48 2.49 0.67 o -2 4 2 57.70 51.50 1.74 o -1 4 2 3.50 3.02 0.39 o 0 4 2 109.41 104.41 2.27 o 1 4 2 366.59 347.11 6.41 o 2 4 2 23.19 22.41 1.66 o 3 4 2 0.58 1.51 0.69 o 4 4 2 15.40 12.43 1.24 o -3 5 2 57.71 56.24 1.44 o -2 5 2 128.06 132.51 1.87 o -1 5 2 52.78 52.66 1.59 o 0 5 2 134.10 135.03 1.57 o 1 5 2 239.23 245.34 6.29 o 2 5 2 0.26 0.17 0.86 o 3 5 2 8.04 7.64 1.24 o -2 6 2 24.43 26.51 1.33 o -1 6 2 24.59 25.13 1.19 o 0 6 2 56.83 62.12 1.20 o 1 6 2 80.54 84.50 1.80 o 2 6 2 18.87 20.04 1.37 o -5 1 3 46.91 46.88 2.28 o -4 1 3 124.55 114.08 5.16 o -3 1 3 350.89 398.84 9.67 o -2 1 3 1221.29 1299.77 30.96 o -1 1 3 1.76 4.26 0.21 o 0 1 3 4825.78 4301.19 52.02 o 1 1 3 4376.66 3991.32 152.39 o 2 1 3 63.21 66.62 2.28 o 3 1 3 41.77 43.81 1.42 o 4 1 3 40.25 39.40 1.86 o 5 1 3 36.53 36.35 1.89 o -5 2 3 85.40 86.75 3.60 o -4 2 3 23.86 22.36 0.63 o -3 2 3 25.71 24.44 0.73 o -2 2 3 768.27 824.70 16.54 o -1 2 3 0.04 0.14 0.20 o 0 2 3 657.98 615.08 13.18 o 1 2 3 299.71 312.46 11.37 o 2 2 3 104.54 106.06 3.03 o 3 2 3 96.96 100.72 3.11 o 4 2 3 107.32 109.86 2.55 o 5 2 3 3.13 2.58 0.90 o -5 3 3 2.98 2.85 0.84 o -4 3 3 16.41 17.69 0.68 o -3 3 3 9.91 8.79 0.62 o -2 3 3 53.65 56.38 1.26 o -1 3 3 0.09 1.03 0.26 o 0 3 3 433.55 445.93 6.69 o 1 3 3 0.13 0.08 0.26 o 2 3 3 359.88 343.54 9.59 o 3 3 3 1544.90 1511.37 39.19 o 4 3 3 55.73 51.02 1.31 o 5 3 3 6.94 8.18 1.08 o -4 4 3 3.54 4.02 1.08 o -3 4 3 0.48 0.62 0.63 o -2 4 3 3.32 2.83 0.56 o -1 4 3 46.53 49.42 1.09 o 0 4 3 173.12 172.52 2.42 o 1 4 3 80.76 81.86 2.68 o 2 4 3 58.39 59.65 2.40 o 3 4 3 211.22 211.04 7.14 o 4 4 3 166.88 161.02 5.10 o -3 5 3 2.02 2.11 1.04 o -2 5 3 2.45 2.85 0.90 o -1 5 3 5.48 4.68 0.61 o 0 5 3 36.24 38.81 0.95 o 1 5 3 1.51 1.82 0.79 o 2 5 3 0.02 -0.16 0.88 o 3 5 3 8.85 9.20 1.22 o -2 6 3 16.40 20.77 3.14 o -1 6 3 3.54 4.43 1.16 o 0 6 3 25.85 30.44 1.30 o 1 6 3 12.81 15.17 1.29 o 2 6 3 0.04 0.32 1.21 o -5 0 4 18.95 20.83 1.07 o -4 0 4 329.59 354.86 20.92 o -3 0 4 201.74 230.73 11.16 o -2 0 4 267.09 319.39 10.83 o -1 0 4 328.84 398.33 7.44 o 0 0 4 795.82 778.21 1.47 o 1 0 4 1007.40 1011.59 31.19 o 2 0 4 174.83 190.02 10.41 o 3 0 4 11.35 11.52 0.52 o 4 0 4 25.59 26.51 2.48 o 5 0 4 380.35 379.41 22.11 o -5 1 4 119.81 124.53 4.88 o -4 1 4 52.54 50.01 3.10 o -3 1 4 106.95 132.73 3.16 o -2 1 4 2.96 5.29 0.29 o -1 1 4 240.78 243.42 3.83 o 0 1 4 2013.73 1962.55 31.03 o 1 1 4 57.15 52.69 1.06 o 2 1 4 76.93 77.66 2.81 o 3 1 4 202.42 212.15 6.60 o 4 1 4 96.73 93.15 7.72 o 5 1 4 171.54 161.56 3.63 o -5 2 4 24.75 24.77 1.15 o -4 2 4 20.93 16.42 0.61 o -3 2 4 0.75 0.78 0.42 o -2 2 4 10.07 8.88 0.57 o -1 2 4 373.05 379.57 9.15 o 0 2 4 730.18 707.87 17.25 o 1 2 4 0.86 0.74 0.36 o 2 2 4 577.45 583.68 13.76 o 3 2 4 160.21 161.83 3.56 o 4 2 4 75.80 77.84 2.16 o 5 2 4 3.72 3.47 0.95 o -5 3 4 84.50 81.48 1.24 o -4 3 4 46.77 48.44 0.85 o -3 3 4 10.82 6.72 0.68 o -2 3 4 49.70 50.07 1.17 o -1 3 4 6.16 4.92 0.29 o 0 3 4 119.30 112.93 2.40 o 1 3 4 18.53 19.30 0.54 o 2 3 4 108.17 95.66 2.55 o 3 3 4 34.23 38.36 1.01 o 4 3 4 0.01 0.71 0.67 o 5 3 4 9.76 11.24 1.42 o -4 4 4 0.38 0.16 0.77 o -3 4 4 42.37 37.14 0.88 o -2 4 4 21.78 20.57 0.95 o -1 4 4 100.35 102.69 2.54 o 0 4 4 0.04 0.64 0.34 o 1 4 4 1.63 2.12 0.56 o 2 4 4 268.19 265.07 10.71 o 3 4 4 41.24 41.18 0.97 o 4 4 4 6.88 5.96 1.27 o -3 5 4 6.53 4.58 1.11 o -2 5 4 3.87 5.03 1.33 o -1 5 4 5.13 4.30 0.58 o 0 5 4 38.36 36.12 0.72 o 1 5 4 8.16 9.06 0.84 o 2 5 4 45.10 41.97 1.99 o 3 5 4 0.16 0.23 1.17 o -2 6 4 81.97 88.26 4.31 o -1 6 4 41.90 42.27 1.32 o 0 6 4 124.43 129.37 2.63 o 1 6 4 16.42 17.93 1.26 o 2 6 4 0.27 0.72 1.17 o -5 1 5 76.71 85.96 3.00 o -4 1 5 0.01 1.33 0.55 o -3 1 5 9.70 14.91 0.67 o -2 1 5 206.24 213.35 4.55 o -1 1 5 149.93 145.54 2.24 o 0 1 5 96.93 92.76 2.66 o 1 1 5 594.53 601.26 13.60 o 2 1 5 181.95 177.56 4.24 o 3 1 5 0.26 0.08 0.40 o 4 1 5 267.29 265.18 11.61 o 5 1 5 0.16 0.96 0.81 o -5 2 5 181.33 176.24 5.15 o -4 2 5 261.03 244.61 2.61 o -3 2 5 17.61 19.13 0.51 o -2 2 5 4.71 7.33 0.46 o -1 2 5 49.12 53.42 1.16 o 0 2 5 1405.76 1352.28 34.71 o 1 2 5 1079.82 1104.29 40.80 o 2 2 5 379.97 411.26 9.21 o 3 2 5 578.80 577.70 19.68 o 4 2 5 280.80 284.63 8.33 o 5 2 5 1.04 1.07 0.97 o -5 3 5 7.99 7.49 1.24 o -4 3 5 199.38 186.35 3.61 o -3 3 5 89.29 85.27 1.43 o -2 3 5 0.00 -0.24 0.37 o -1 3 5 468.57 484.85 7.41 o 0 3 5 22.88 24.99 0.57 o 1 3 5 2.22 3.70 0.29 o 2 3 5 673.43 689.29 17.43 o 3 3 5 6.31 5.06 0.59 o 4 3 5 29.61 26.93 0.88 o -4 4 5 2.00 2.64 0.84 o -3 4 5 2.86 3.90 0.73 o -2 4 5 109.34 110.85 3.50 o -1 4 5 104.07 104.11 1.62 o 0 4 5 142.70 137.35 2.85 o 1 4 5 261.29 253.47 8.99 o 2 4 5 140.71 145.25 3.34 o 3 4 5 98.39 101.27 3.11 o 4 4 5 93.33 82.24 2.78 o -3 5 5 2.25 2.39 0.81 o -2 5 5 199.56 201.02 6.20 o -1 5 5 4.28 5.10 0.52 o 0 5 5 18.85 17.49 0.56 o 1 5 5 129.86 131.96 4.20 o 2 5 5 25.65 24.13 0.88 o 3 5 5 2.21 1.91 1.14 o -2 6 5 0.40 2.09 1.28 o -1 6 5 9.14 7.99 1.29 o 0 6 5 12.68 10.99 0.96 o 1 6 5 2.39 2.61 1.11 o 2 6 5 1.87 2.39 1.22 o -5 0 6 116.69 118.61 5.12 o -4 0 6 1.67 2.34 0.78 o -3 0 6 5.59 6.17 1.64 o -2 0 6 1008.69 1139.23 39.88 o -1 0 6 88.41 80.22 0.58 o 0 0 6 53.37 50.45 1.92 o 1 0 6 363.90 368.96 12.57 o 2 0 6 3.89 6.24 0.75 o 3 0 6 2.29 3.48 0.54 o 4 0 6 2.37 2.48 0.81 o 5 0 6 19.24 19.69 2.88 o -5 1 6 1.36 2.60 0.70 o -4 1 6 141.67 141.72 3.87 o -3 1 6 2.44 2.05 0.44 o -2 1 6 0.03 0.35 0.26 o -1 1 6 2.24 4.17 0.20 o 0 1 6 302.73 286.58 4.89 o 1 1 6 189.36 215.80 3.90 o 2 1 6 8.98 9.37 0.32 o 3 1 6 5.70 5.44 0.43 o 4 1 6 75.14 74.06 3.25 o 5 1 6 0.99 1.82 0.84 o -5 2 6 11.62 9.61 0.95 o -4 2 6 12.57 9.21 0.71 o -3 2 6 139.70 153.83 2.11 o -2 2 6 839.81 894.44 13.83 o -1 2 6 381.32 376.36 8.28 o 0 2 6 368.46 366.88 9.14 o 1 2 6 15.65 12.64 0.48 o 2 2 6 18.61 19.20 0.66 o 3 2 6 650.40 633.76 21.82 o 4 2 6 110.95 110.48 2.72 o 5 2 6 4.91 5.20 1.01 o -5 3 6 34.02 38.60 1.31 o -4 3 6 43.05 48.50 1.00 o -3 3 6 19.04 21.66 0.76 o -2 3 6 2.61 2.66 0.41 o -1 3 6 106.67 104.17 2.63 o 0 3 6 167.20 158.05 3.61 o 1 3 6 327.18 313.24 9.95 o 2 3 6 20.42 21.56 1.07 o 3 3 6 32.15 29.23 0.67 o 4 3 6 62.91 60.85 1.91 o -4 4 6 9.65 6.93 0.92 o -3 4 6 51.52 48.27 1.10 o -2 4 6 32.60 29.63 1.22 o -1 4 6 24.99 24.90 0.71 o 0 4 6 11.78 12.11 0.58 o 1 4 6 54.40 55.29 2.05 o 2 4 6 0.49 0.65 0.62 o 3 4 6 86.23 81.99 1.58 o 4 4 6 130.92 122.56 3.48 o -3 5 6 17.68 17.16 0.92 o -2 5 6 0.08 3.63 0.75 o -1 5 6 14.05 14.41 0.55 o 0 5 6 12.90 13.53 0.57 o 1 5 6 113.46 120.67 1.90 o 2 5 6 0.00 -0.22 0.78 o 3 5 6 7.11 7.64 1.04 o -2 6 6 32.56 35.15 1.37 o -1 6 6 10.31 10.65 1.61 o 0 6 6 0.00 0.15 0.88 o 1 6 6 21.78 23.71 1.26 o -5 1 7 110.51 114.53 2.79 o -4 1 7 16.88 18.84 0.96 o -3 1 7 96.16 107.01 2.43 o -2 1 7 189.61 200.66 1.24 o -1 1 7 90.59 96.01 1.27 o 0 1 7 48.87 46.31 0.78 o 1 1 7 461.97 457.18 8.79 o 2 1 7 174.22 182.77 6.44 o 3 1 7 100.02 96.84 2.51 o 4 1 7 3.64 4.00 0.92 o 5 1 7 243.11 236.60 6.42 o -5 2 7 120.92 111.53 2.00 o -4 2 7 307.87 304.77 3.52 o -3 2 7 93.94 94.48 1.56 o -2 2 7 0.00 0.02 0.24 o -1 2 7 33.46 32.01 0.54 o 0 2 7 1559.05 1577.54 49.66 o 1 2 7 653.46 693.77 20.53 o 2 2 7 0.44 0.37 0.31 o 3 2 7 506.43 503.19 13.12 o 4 2 7 41.02 42.95 1.03 o 5 2 7 61.86 60.65 2.53 o -5 3 7 0.00 0.14 1.08 o -4 3 7 71.15 67.29 1.13 o -3 3 7 71.04 58.40 0.96 o -2 3 7 14.15 13.83 0.80 o -1 3 7 298.57 314.72 6.84 o 0 3 7 646.42 672.03 17.03 o 1 3 7 4.79 3.92 0.48 o 2 3 7 132.42 126.71 5.11 o 3 3 7 321.04 319.03 7.50 o 4 3 7 5.42 5.67 0.76 o -4 4 7 28.71 29.63 1.04 o -3 4 7 101.35 91.84 1.27 o -2 4 7 38.75 34.82 1.16 o -1 4 7 0.59 0.70 0.37 o 0 4 7 4.78 5.40 0.39 o 1 4 7 2.08 2.21 0.55 o 2 4 7 24.35 23.00 0.76 o 3 4 7 8.35 7.08 0.88 o 4 4 7 1.58 1.26 1.01 o -3 5 7 27.12 21.82 1.24 o -2 5 7 152.48 149.73 2.77 o -1 5 7 11.00 11.86 0.54 o 0 5 7 0.95 0.91 0.54 o 1 5 7 0.02 0.13 0.71 o 2 5 7 5.43 5.94 0.82 o 3 5 7 3.03 3.98 1.04 o -2 6 7 4.20 7.15 2.67 o -1 6 7 0.05 5.37 4.21 o 0 6 7 2.85 2.55 0.92 o 1 6 7 4.83 5.08 1.25 o -5 0 8 55.35 52.35 2.34 o -4 0 8 10.21 9.24 1.36 o -3 0 8 18.94 20.55 2.20 o -2 0 8 103.92 108.19 1.29 o -1 0 8 397.66 420.86 8.02 o 0 0 8 1693.51 1671.97 44.06 o 1 0 8 316.10 332.68 8.03 o 2 0 8 1079.29 1094.58 67.30 o 3 0 8 130.32 133.49 3.72 o 4 0 8 73.36 71.67 5.45 o 5 0 8 391.36 376.76 18.81 o -5 1 8 6.03 8.55 0.77 o -4 1 8 90.59 97.03 4.57 o -3 1 8 1.21 1.83 0.46 o -2 1 8 62.62 72.01 4.08 o -1 1 8 153.30 168.96 3.26 o 0 1 8 286.36 265.60 5.56 o 1 1 8 1330.53 1339.58 29.95 o 2 1 8 87.41 97.23 3.05 o 3 1 8 24.17 23.86 0.57 o 4 1 8 397.13 386.76 17.32 o 5 1 8 28.42 27.49 0.93 o -5 2 8 0.01 0.72 0.73 o -4 2 8 128.14 126.91 1.35 o -3 2 8 11.47 13.90 0.69 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