#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181280 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235830.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_2235830_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Arshad, Ifzan' 'Fl\"orke, Ulrich' _publ_section_title ; N'-(2,4-Dinitrophenyl)benzohydrazide ; _journal_coeditor_code HB6871 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2418 _journal_volume 68 _journal_year 2012 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.830 _cell_angle_gamma 90.000 _cell_length_a 13.5714 _cell_length_b 8.4621 _cell_length_c 11.4547 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7600 _cod_data_source_file hb6871Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C13 H10 N4 O5 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.71 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 3646.99 3751.67 65.69 o 4 0 0 2796.03 2810.28 47.46 o 6 0 0 0.02 -1.15 1.15 o 8 0 0 471.54 459.11 8.92 o 10 0 0 37.25 31.41 2.99 o 12 0 0 5991.13 6077.16 70.39 o 14 0 0 1456.52 1477.62 36.24 o 16 0 0 133.22 131.82 11.40 o 1 1 0 1683.11 1717.05 11.21 o 3 1 0 4140.81 4349.23 33.31 o 5 1 0 348.31 358.05 4.46 o 7 1 0 172.31 181.53 3.45 o 9 1 0 238.32 228.15 4.38 o 11 1 0 332.61 355.75 6.86 o 13 1 0 1281.87 1228.28 17.32 o 15 1 0 15.80 15.70 4.64 o 17 1 0 17.01 15.89 5.41 o 0 2 0 9541.39 9717.81 101.47 o 2 2 0 9108.13 9521.85 62.76 o 4 2 0 3262.91 3459.16 29.29 o 6 2 0 101.93 101.02 4.40 o 8 2 0 1035.54 1021.41 11.37 o 10 2 0 58.37 58.30 3.63 o 12 2 0 926.32 909.94 14.19 o 14 2 0 837.01 852.08 14.48 o 16 2 0 164.70 177.24 8.55 o 1 3 0 3195.61 3242.07 25.49 o 3 3 0 1986.33 2101.23 15.39 o 5 3 0 2558.78 3034.23 27.77 o 7 3 0 601.52 584.37 9.08 o 9 3 0 55.38 55.78 3.28 o 11 3 0 118.17 117.03 4.64 o 13 3 0 117.32 100.93 5.09 o 15 3 0 0.41 -1.73 1.73 o 17 3 0 270.71 330.49 14.91 o 0 4 0 2373.48 2303.17 27.28 o 2 4 0 244.32 242.04 3.41 o 4 4 0 1195.27 1246.01 10.30 o 6 4 0 276.25 307.88 5.04 o 8 4 0 127.50 117.68 4.15 o 10 4 0 9.31 9.24 1.89 o 12 4 0 229.83 215.45 6.69 o 14 4 0 154.76 143.54 5.05 o 16 4 0 46.44 40.83 4.20 o 1 5 0 226.86 224.08 3.56 o 3 5 0 346.20 380.70 4.79 o 5 5 0 360.73 385.62 5.70 o 7 5 0 5.33 4.53 1.40 o 9 5 0 670.31 660.32 11.30 o 11 5 0 75.96 71.19 4.33 o 13 5 0 23.73 25.37 2.71 o 15 5 0 28.83 37.32 3.99 o 0 6 0 386.08 364.61 6.66 o 2 6 0 235.39 230.60 5.91 o 4 6 0 776.50 787.96 8.17 o 6 6 0 332.17 315.58 7.31 o 8 6 0 211.94 185.44 5.63 o 10 6 0 420.22 404.11 9.19 o 12 6 0 0.03 -0.87 1.43 o 14 6 0 41.34 39.57 3.49 o 1 7 0 65.37 68.93 2.33 o 3 7 0 206.14 192.80 4.82 o 5 7 0 7.50 7.01 1.37 o 7 7 0 6.20 5.03 1.60 o 9 7 0 48.37 46.43 4.70 o 11 7 0 168.30 156.27 7.14 o 13 7 0 70.32 60.74 4.89 o 0 8 0 433.45 437.01 8.40 o 2 8 0 56.53 58.59 3.11 o 4 8 0 251.77 249.88 5.62 o 6 8 0 410.63 404.06 9.20 o 8 8 0 211.97 184.13 6.50 o 10 8 0 36.79 36.27 3.75 o 12 8 0 87.04 84.37 5.74 o 1 9 0 63.63 61.60 6.34 o 3 9 0 146.75 148.04 8.47 o 5 9 0 261.23 257.72 14.47 o 7 9 0 33.23 27.02 3.99 o 9 9 0 0.87 1.43 2.47 o 0 10 0 396.10 427.39 17.24 o 2 10 0 99.60 96.97 5.25 o 4 10 0 76.10 78.04 6.43 o 6 10 0 43.46 44.79 9.42 o 1 11 0 33.70 37.17 4.57 o -16 0 1 120.46 129.40 11.17 o -14 0 1 758.45 743.26 23.57 o -12 0 1 1117.13 1069.04 27.37 o -10 0 1 1303.74 1270.40 24.42 o -8 0 1 3.15 3.94 0.95 o -6 0 1 369.66 387.59 5.43 o -4 0 1 178.20 155.55 2.66 o -2 0 1 5662.86 5853.36 69.71 o 0 0 1 408.04 404.35 9.58 o 2 0 1 10445.27 10075.00 84.71 o 4 0 1 3433.49 3464.42 30.60 o 6 0 1 3090.37 3242.79 29.66 o 8 0 1 6.56 8.09 1.67 o 10 0 1 129.85 133.54 5.09 o 12 0 1 20.13 21.69 3.03 o 14 0 1 168.88 171.55 10.79 o 16 0 1 6.32 6.18 3.99 o -17 1 1 70.30 72.99 11.78 o -15 1 1 249.37 249.99 9.63 o -13 1 1 216.52 225.77 7.30 o -11 1 1 1166.34 1174.45 12.84 o -9 1 1 102.93 99.07 2.37 o -7 1 1 692.34 765.73 7.80 o -5 1 1 1982.36 2119.94 17.86 o -3 1 1 3509.01 3594.32 24.62 o -1 1 1 941.22 924.91 6.87 o 1 1 1 3237.19 3272.89 20.53 o 3 1 1 615.69 599.82 5.88 o 5 1 1 5252.34 5572.19 34.28 o 7 1 1 2898.24 3191.80 27.17 o 9 1 1 203.26 197.45 4.09 o 11 1 1 227.28 214.01 6.48 o 13 1 1 195.99 209.28 6.34 o 15 1 1 51.77 59.61 7.95 o 17 1 1 427.86 451.23 36.45 o -16 2 1 272.35 316.76 11.33 o -14 2 1 5.36 3.76 2.02 o -12 2 1 992.82 972.44 12.26 o -10 2 1 447.24 411.92 7.83 o -8 2 1 519.41 531.69 6.79 o -6 2 1 40.21 33.42 1.52 o -4 2 1 1890.94 1969.09 16.50 o -2 2 1 234.73 192.40 2.45 o 0 2 1 13733.26 13563.52 80.52 o 2 2 1 25675.00 25426.26 161.59 o 4 2 1 325.63 322.99 4.09 o 6 2 1 278.34 265.40 3.31 o 8 2 1 100.55 88.20 1.92 o 10 2 1 47.76 53.02 5.59 o 12 2 1 188.62 184.28 5.84 o 14 2 1 1124.21 1093.06 24.99 o 16 2 1 162.68 151.08 8.59 o -17 3 1 321.39 333.55 12.31 o -15 3 1 249.80 267.35 8.89 o -13 3 1 154.66 151.82 4.76 o -11 3 1 265.40 265.81 6.05 o -9 3 1 197.91 208.05 5.62 o -7 3 1 746.96 769.50 10.89 o -5 3 1 1536.86 1656.40 14.53 o -3 3 1 1316.35 1442.15 12.74 o -1 3 1 973.54 1011.59 9.70 o 1 3 1 719.69 757.00 6.60 o 3 3 1 3299.69 3403.35 23.82 o 5 3 1 3705.47 4168.19 32.72 o 7 3 1 455.23 442.05 5.67 o 9 3 1 212.69 220.51 5.69 o 11 3 1 413.78 393.73 9.46 o 13 3 1 454.07 445.57 9.91 o 15 3 1 254.42 281.67 8.36 o 17 3 1 46.97 64.28 6.78 o -16 4 1 44.25 48.73 4.56 o -14 4 1 98.28 116.35 4.85 o -12 4 1 99.52 97.03 4.17 o -10 4 1 611.38 618.52 9.38 o -8 4 1 861.80 945.54 13.36 o -6 4 1 186.69 201.84 4.42 o -4 4 1 497.43 473.97 5.11 o -2 4 1 613.87 620.84 6.32 o 0 4 1 1846.04 1823.23 14.18 o 2 4 1 422.24 474.35 5.11 o 4 4 1 97.53 101.10 2.81 o 6 4 1 2252.99 2325.69 24.58 o 8 4 1 202.93 181.77 5.11 o 10 4 1 139.94 169.30 13.87 o 12 4 1 51.90 43.31 3.62 o 14 4 1 46.52 49.43 4.14 o 16 4 1 98.10 97.57 5.88 o -15 5 1 118.46 139.42 6.69 o -13 5 1 20.71 22.78 2.56 o -11 5 1 12.96 11.04 1.96 o -9 5 1 236.04 237.96 6.35 o -7 5 1 5.13 6.62 1.72 o -5 5 1 152.26 191.51 3.29 o -3 5 1 4073.72 4417.35 31.84 o -1 5 1 663.40 703.71 7.28 o 1 5 1 123.21 111.62 2.47 o 3 5 1 580.31 558.68 7.53 o 5 5 1 107.54 117.45 3.09 o 7 5 1 91.33 86.18 3.75 o 9 5 1 699.30 703.52 13.79 o 11 5 1 41.46 34.86 3.24 o 13 5 1 71.29 69.75 4.67 o 15 5 1 7.49 8.36 2.14 o -14 6 1 18.53 15.62 2.40 o -12 6 1 192.14 180.57 5.56 o -10 6 1 46.68 53.24 3.42 o -8 6 1 103.62 93.19 3.79 o -6 6 1 204.11 187.98 5.14 o -4 6 1 574.44 606.89 6.48 o -2 6 1 515.66 506.14 6.31 o 0 6 1 16.15 16.69 1.53 o 2 6 1 177.14 169.97 3.34 o 4 6 1 471.08 456.48 6.71 o 6 6 1 100.22 104.00 4.01 o 8 6 1 411.61 356.48 7.91 o 10 6 1 728.64 632.09 11.73 o 12 6 1 2.36 0.76 1.71 o 14 6 1 0.17 3.86 2.28 o -13 7 1 57.41 57.24 4.03 o -11 7 1 35.03 39.93 3.26 o -9 7 1 117.56 104.63 4.44 o -7 7 1 41.69 37.52 2.86 o -5 7 1 168.07 160.04 4.45 o -3 7 1 717.24 735.34 7.76 o -1 7 1 144.63 146.19 3.40 o 1 7 1 108.74 108.39 3.05 o 3 7 1 93.86 86.02 3.10 o 5 7 1 89.65 91.59 3.27 o 7 7 1 83.64 84.52 5.62 o 9 7 1 192.05 169.71 7.46 o 11 7 1 189.90 186.78 8.47 o 13 7 1 0.77 -2.02 2.02 o -12 8 1 164.39 166.18 7.22 o -10 8 1 42.22 38.56 3.80 o -8 8 1 402.28 385.74 9.17 o -6 8 1 185.69 184.92 5.16 o -4 8 1 0.11 0.83 1.19 o -2 8 1 312.16 313.88 6.70 o 0 8 1 324.96 329.92 5.71 o 2 8 1 187.02 176.31 7.44 o 4 8 1 47.91 50.70 4.78 o 6 8 1 183.06 179.38 7.43 o 8 8 1 162.02 146.56 10.08 o 10 8 1 43.29 46.62 6.35 o 12 8 1 44.74 47.25 4.50 o -9 9 1 63.37 46.94 5.45 o -7 9 1 23.94 26.11 4.01 o -5 9 1 22.59 16.70 3.22 o -3 9 1 23.46 28.91 3.08 o -1 9 1 261.48 276.57 7.39 o 1 9 1 210.15 218.73 10.67 o 3 9 1 405.52 414.19 9.07 o 5 9 1 257.30 248.88 7.35 o 7 9 1 22.39 25.76 3.16 o 9 9 1 0.04 0.94 2.13 o -6 10 1 11.72 10.50 4.41 o -4 10 1 1.83 -0.34 1.95 o -2 10 1 153.88 169.58 6.12 o 0 10 1 540.91 580.02 14.40 o 2 10 1 760.75 809.82 19.13 o 4 10 1 5.89 11.28 3.20 o 6 10 1 19.66 21.70 4.01 o -1 11 1 112.92 121.30 10.94 o 1 11 1 349.95 364.34 22.28 o -16 0 2 2.31 5.76 3.99 o -14 0 2 275.12 296.57 14.24 o -12 0 2 1771.69 1743.32 62.72 o -10 0 2 872.10 803.57 18.52 o -8 0 2 73.55 83.39 3.61 o -6 0 2 2191.98 2235.98 21.36 o -4 0 2 314.38 289.56 6.09 o -2 0 2 11227.54 11248.31 94.46 o 0 0 2 2772.61 2839.84 30.85 o 2 0 2 14110.56 13686.90 134.47 o 4 0 2 530.76 492.24 6.20 o 6 0 2 319.45 306.30 5.03 o 8 0 2 173.91 156.34 3.80 o 10 0 2 32.02 33.99 3.09 o 12 0 2 14.60 18.33 2.93 o 14 0 2 92.07 94.62 9.10 o 16 0 2 6.82 3.57 3.49 o -17 1 2 103.90 116.46 19.69 o -15 1 2 269.16 263.72 9.80 o -13 1 2 780.41 757.53 13.14 o -11 1 2 2203.15 2179.55 35.96 o -9 1 2 271.15 235.49 5.31 o -7 1 2 944.71 1005.97 7.93 o -5 1 2 1480.84 1595.43 12.02 o -3 1 2 436.65 420.68 6.78 o -1 1 2 1224.33 1243.20 9.17 o 1 1 2 6505.83 6663.41 44.06 o 3 1 2 6538.85 6525.46 39.53 o 5 1 2 3960.30 4316.55 27.17 o 7 1 2 752.09 852.23 7.29 o 9 1 2 438.11 459.03 7.34 o 11 1 2 67.72 64.01 3.64 o 13 1 2 181.71 172.95 5.72 o 15 1 2 291.99 286.02 12.19 o 17 1 2 290.94 320.94 14.91 o -16 2 2 53.08 52.23 6.89 o -14 2 2 326.96 305.12 10.31 o -12 2 2 531.65 509.97 8.24 o -10 2 2 5131.08 5173.19 37.53 o -8 2 2 1237.10 1311.61 11.68 o -6 2 2 2305.59 2459.93 18.65 o -4 2 2 89.53 95.64 1.65 o -2 2 2 531.57 491.54 4.24 o 0 2 2 14677.48 15013.85 97.31 o 2 2 2 39487.39 37831.23 224.84 o 4 2 2 2666.43 3016.35 19.54 o 6 2 2 1627.71 1810.81 12.88 o 8 2 2 1212.67 1193.77 10.45 o 10 2 2 58.24 53.85 3.63 o 12 2 2 227.17 223.44 6.38 o 14 2 2 764.65 711.42 13.06 o 16 2 2 65.68 76.10 6.60 o -17 3 2 52.60 59.27 6.27 o -15 3 2 205.86 205.83 13.38 o -13 3 2 105.85 113.00 4.35 o -11 3 2 441.87 421.87 7.85 o -9 3 2 156.25 160.65 4.18 o -7 3 2 1646.81 1737.76 14.46 o -5 3 2 332.15 340.26 4.32 o -3 3 2 756.00 732.09 6.88 o -1 3 2 598.10 606.81 5.24 o 1 3 2 1606.68 1678.08 11.69 o 3 3 2 1578.81 1543.49 11.04 o 5 3 2 283.48 319.23 4.65 o 7 3 2 222.23 201.76 4.86 o 9 3 2 166.92 169.83 5.03 o 11 3 2 75.95 73.51 4.09 o 13 3 2 472.28 453.07 9.96 o 15 3 2 50.33 48.96 5.68 o -16 4 2 18.28 20.89 3.60 o -14 4 2 52.79 58.18 3.72 o -12 4 2 136.51 137.17 4.85 o -10 4 2 2.88 3.12 1.30 o -8 4 2 421.46 431.83 7.16 o -6 4 2 33.94 29.64 1.20 o -4 4 2 591.34 635.61 6.70 o -2 4 2 2489.04 2663.46 19.92 o 0 4 2 314.36 268.35 3.58 o 2 4 2 3432.24 3657.96 26.07 o 4 4 2 2952.68 3213.58 23.27 o 6 4 2 49.12 49.49 2.17 o 8 4 2 17.99 13.46 1.81 o 10 4 2 588.49 499.51 9.64 o 12 4 2 528.57 468.19 10.05 o 14 4 2 562.24 548.59 11.72 o 16 4 2 518.88 551.61 12.65 o -15 5 2 546.23 546.88 18.38 o -13 5 2 0.85 2.83 1.46 o -11 5 2 57.21 56.71 3.48 o -9 5 2 30.88 36.60 2.66 o -7 5 2 43.94 45.05 2.70 o -5 5 2 260.99 251.95 4.09 o -3 5 2 2262.10 2485.30 19.45 o -1 5 2 1061.24 1087.64 9.94 o 1 5 2 180.72 175.18 3.46 o 3 5 2 276.95 270.86 5.93 o 5 5 2 36.70 37.68 1.99 o 7 5 2 4.26 3.58 1.32 o 9 5 2 280.39 242.10 6.41 o 11 5 2 317.59 276.20 7.47 o 13 5 2 40.18 36.76 5.55 o 15 5 2 115.34 131.24 8.52 o -14 6 2 20.01 25.87 3.50 o -12 6 2 96.38 95.73 6.28 o -10 6 2 160.39 154.40 4.92 o -8 6 2 99.44 84.07 4.26 o -6 6 2 275.27 275.79 5.72 o -4 6 2 264.37 264.91 4.48 o -2 6 2 40.01 41.90 1.96 o 0 6 2 13.58 13.57 1.36 o 2 6 2 668.55 596.87 13.54 o 4 6 2 771.75 793.01 9.56 o 6 6 2 94.46 100.46 3.24 o 8 6 2 259.49 249.55 8.05 o 10 6 2 156.43 134.76 7.13 o 12 6 2 55.34 64.13 6.01 o 14 6 2 64.10 58.80 6.22 o -13 7 2 48.84 51.84 3.97 o -11 7 2 137.17 136.89 6.29 o -9 7 2 4.75 5.84 1.60 o -7 7 2 149.48 149.53 5.92 o -5 7 2 110.49 102.01 3.77 o -3 7 2 534.73 585.19 7.46 o -1 7 2 684.68 731.41 9.83 o 1 7 2 359.33 348.72 7.38 o 3 7 2 54.25 52.43 3.27 o 5 7 2 19.86 17.18 2.24 o 7 7 2 179.09 173.59 9.37 o 9 7 2 26.55 20.48 3.38 o 11 7 2 153.27 148.32 7.99 o 13 7 2 203.72 209.83 27.54 o -12 8 2 39.60 40.68 5.72 o -10 8 2 3.03 3.05 2.85 o -8 8 2 124.53 125.22 6.62 o -6 8 2 37.19 37.74 5.42 o -4 8 2 10.87 9.61 1.98 o -2 8 2 15.23 14.33 1.88 o 0 8 2 38.72 42.78 2.75 o 2 8 2 797.06 793.54 12.61 o 4 8 2 610.17 558.63 10.33 o 6 8 2 8.78 9.86 2.58 o 8 8 2 13.74 7.63 2.72 o 10 8 2 25.36 24.99 4.26 o 12 8 2 18.70 15.31 3.82 o -9 9 2 25.40 24.58 4.25 o -7 9 2 67.11 71.11 6.30 o -5 9 2 42.95 48.96 3.96 o -3 9 2 15.87 18.78 2.55 o -1 9 2 125.74 124.78 4.34 o 1 9 2 255.52 255.90 7.09 o 3 9 2 345.52 368.31 8.62 o 5 9 2 34.62 38.12 4.44 o 7 9 2 0.74 0.84 4.68 o 9 9 2 34.37 34.55 4.69 o -6 10 2 259.53 259.70 10.53 o -4 10 2 138.72 150.79 10.82 o -2 10 2 47.27 48.67 5.07 o 0 10 2 521.65 522.07 13.76 o 2 10 2 596.87 590.87 12.04 o 4 10 2 102.29 95.39 7.00 o 6 10 2 160.93 142.87 8.70 o -1 11 2 16.64 18.77 5.14 o 1 11 2 30.46 44.02 4.82 o -16 0 3 16.93 21.30 5.18 o -14 0 3 60.28 53.66 6.99 o -12 0 3 741.98 744.27 18.37 o -10 0 3 502.73 534.20 8.14 o -8 0 3 62.19 49.26 2.22 o -6 0 3 4733.77 5206.67 55.57 o -4 0 3 10.41 13.96 1.22 o -2 0 3 12.01 5.33 0.87 o 0 0 3 1183.99 1192.11 11.88 o 2 0 3 206.86 277.51 4.18 o 4 0 3 846.34 786.27 9.19 o 6 0 3 1684.07 1828.19 18.66 o 8 0 3 59.79 55.23 2.58 o 10 0 3 126.03 132.65 4.20 o 12 0 3 52.70 54.51 4.20 o 14 0 3 38.40 36.01 6.06 o 16 0 3 42.47 49.33 7.79 o -17 1 3 77.96 77.48 9.06 o -15 1 3 154.56 133.37 12.44 o -13 1 3 14.60 20.58 2.75 o -11 1 3 122.65 116.21 3.16 o -9 1 3 106.57 99.12 2.23 o -7 1 3 1168.20 1301.88 10.02 o -5 1 3 2077.52 2164.86 14.76 o -3 1 3 1201.67 1134.65 8.34 o -1 1 3 3016.36 3055.04 25.86 o 1 1 3 617.23 675.37 5.40 o 3 1 3 3055.06 3022.64 19.51 o 5 1 3 199.96 212.47 2.94 o 7 1 3 3442.21 3838.02 25.24 o 9 1 3 245.39 246.01 3.73 o 11 1 3 42.69 40.98 2.59 o 13 1 3 152.88 155.68 5.57 o 15 1 3 49.82 53.82 14.30 o 17 1 3 21.28 19.51 4.10 o -16 2 3 0.96 -1.89 1.89 o -14 2 3 137.49 121.42 8.44 o -12 2 3 309.34 314.25 6.48 o -10 2 3 2012.07 1955.92 16.90 o -8 2 3 496.03 514.10 6.30 o -6 2 3 1378.07 1559.64 14.77 o -4 2 3 1791.71 1771.49 12.45 o -2 2 3 1597.34 1701.99 11.78 o 0 2 3 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