#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181295 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237308.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_2237308_Fobs loop_ _publ_author_name 'Elgemeie, Galal H.' 'Sayed, Shahinaz H.' 'Jones, Peter G.' _publ_section_title ; (E)-3-Amino-4-(2-phenylhydrazinylidene)-1H-pyrazol-5(4H)-one ; _journal_coeditor_code GG2105 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o187 _journal_volume 69 _journal_year 2013 _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 103.094 _cell_angle_gamma 90.000 _cell_length_a 6.7380 _cell_length_b 13.4310 _cell_length_c 10.4563 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7952 _cod_data_source_file gg2105Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' elgh in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.80 _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 2978.66 2826.62 12.31 o 2 0 0 3668.80 3460.95 10.83 o 3 0 0 135.87 123.01 2.34 o 4 0 0 648.66 674.64 14.01 o 5 0 0 6.93 7.38 0.88 o 6 0 0 264.50 272.02 3.84 o 7 0 0 88.54 91.02 2.01 o 8 0 0 26.56 25.05 1.31 o 1 1 0 337.88 313.15 2.31 o 2 1 0 10295.64 9510.41 31.88 o 3 1 0 85.33 82.90 1.57 o 4 1 0 221.05 222.26 2.33 o 5 1 0 3.10 2.52 0.42 o 6 1 0 59.38 59.41 1.30 o 7 1 0 31.56 30.64 0.85 o 8 1 0 15.45 11.89 0.51 o 0 2 0 2852.71 2666.10 18.92 o 1 2 0 22.30 21.79 0.43 o 2 2 0 5.55 7.62 0.44 o 3 2 0 45.43 40.95 1.27 o 4 2 0 10.38 9.59 0.59 o 5 2 0 1.56 1.57 0.39 o 6 2 0 223.54 238.89 2.64 o 7 2 0 19.65 18.73 0.73 o 8 2 0 10.88 11.08 0.57 o 1 3 0 552.87 517.60 4.13 o 2 3 0 26.57 22.10 0.73 o 3 3 0 54.75 59.09 1.53 o 4 3 0 25.47 20.27 0.80 o 5 3 0 30.99 34.08 0.77 o 6 3 0 82.45 84.06 1.25 o 7 3 0 59.44 57.77 1.19 o 8 3 0 29.66 21.39 0.82 o 0 4 0 1463.08 1407.65 13.13 o 1 4 0 10.88 7.32 0.38 o 2 4 0 558.27 510.81 6.54 o 3 4 0 32.11 28.13 1.22 o 4 4 0 83.90 89.67 1.81 o 5 4 0 0.11 1.12 0.51 o 6 4 0 1.20 1.56 0.29 o 7 4 0 135.57 131.76 1.71 o 1 5 0 73.05 69.80 1.19 o 2 5 0 1.67 0.90 0.44 o 3 5 0 77.32 67.33 1.23 o 4 5 0 156.17 149.29 2.33 o 5 5 0 11.11 11.55 0.48 o 6 5 0 3.47 2.96 0.34 o 7 5 0 0.21 0.73 0.28 o 0 6 0 174.65 222.30 2.85 o 1 6 0 1421.83 1541.88 7.12 o 2 6 0 16.88 15.09 1.06 o 3 6 0 341.17 365.72 3.04 o 4 6 0 55.20 58.16 1.07 o 5 6 0 7.78 8.04 0.44 o 6 6 0 3.90 3.22 0.32 o 7 6 0 13.19 12.25 0.50 o 1 7 0 1464.39 1602.71 11.51 o 2 7 0 0.04 0.80 0.30 o 3 7 0 16.76 18.79 0.80 o 4 7 0 10.71 10.78 0.48 o 5 7 0 108.09 111.42 1.38 o 6 7 0 64.75 61.66 1.06 o 7 7 0 16.67 14.20 0.68 o 0 8 0 1148.88 1224.43 6.13 o 1 8 0 334.31 343.40 2.41 o 2 8 0 300.13 300.95 2.66 o 3 8 0 58.86 63.36 1.03 o 4 8 0 0.63 0.88 0.29 o 5 8 0 224.74 240.89 2.42 o 6 8 0 32.29 34.85 0.77 o 7 8 0 4.37 4.25 0.42 o 1 9 0 596.19 633.24 3.45 o 2 9 0 169.89 175.40 2.35 o 3 9 0 10.79 12.66 0.47 o 4 9 0 360.22 365.58 2.68 o 5 9 0 55.67 58.91 1.04 o 6 9 0 47.60 47.59 0.91 o 0 10 0 38.83 35.99 1.22 o 1 10 0 52.32 49.64 0.78 o 2 10 0 2.51 4.34 0.60 o 3 10 0 0.01 0.94 0.27 o 4 10 0 97.81 99.97 1.36 o 5 10 0 20.75 20.47 0.68 o 6 10 0 321.00 325.58 3.46 o 1 11 0 107.77 86.18 1.03 o 2 11 0 493.85 489.74 2.83 o 3 11 0 262.10 263.58 2.07 o 4 11 0 292.97 308.47 2.21 o 5 11 0 0.43 0.66 0.29 o 6 11 0 198.20 194.85 2.82 o 0 12 0 589.56 567.35 4.06 o 1 12 0 214.78 210.96 1.74 o 2 12 0 107.97 106.35 1.34 o 3 12 0 62.74 62.54 0.97 o 4 12 0 175.98 179.71 1.83 o 5 12 0 1.73 1.54 0.30 o 1 13 0 8.67 8.54 0.42 o 2 13 0 37.28 33.28 0.73 o 3 13 0 151.19 144.75 1.59 o 4 13 0 52.96 54.36 1.01 o 5 13 0 34.53 34.22 0.88 o 0 14 0 34.08 34.52 1.07 o 1 14 0 39.39 34.92 0.73 o 2 14 0 84.66 83.20 1.31 o 3 14 0 5.35 3.67 0.33 o 4 14 0 0.00 0.27 0.37 o 1 15 0 38.79 52.81 0.87 o 2 15 0 26.63 34.54 0.81 o 3 15 0 2.18 0.71 0.22 o 0 16 0 30.38 34.22 1.08 o 1 16 0 26.59 27.05 0.87 o 2 16 0 2.56 2.17 0.27 o -8 1 1 108.12 109.20 1.86 o -7 1 1 7.69 7.93 0.48 o -6 1 1 79.24 80.99 1.39 o -5 1 1 3.79 4.46 0.40 o -4 1 1 554.05 571.28 4.11 o -3 1 1 212.94 212.89 2.36 o -2 1 1 37558.63 30845.63 181.65 o -1 1 1 1003.44 956.27 6.54 o 0 1 1 609.23 569.16 5.22 o 1 1 1 197.37 195.99 1.25 o 2 1 1 566.25 608.21 3.54 o 3 1 1 60.07 69.94 1.60 o 4 1 1 914.50 894.47 5.10 o 5 1 1 145.61 138.02 1.55 o 6 1 1 15.61 14.30 0.64 o 7 1 1 8.94 8.77 0.49 o 8 1 1 27.43 23.24 1.07 o -8 2 1 20.99 19.25 0.73 o -7 2 1 15.76 13.39 0.59 o -6 2 1 15.19 15.80 0.63 o -5 2 1 36.93 36.27 0.72 o -4 2 1 1321.60 1375.48 8.34 o -3 2 1 65.60 57.64 1.38 o -2 2 1 329.81 295.98 2.85 o -1 2 1 606.30 549.44 3.19 o 0 2 1 8754.05 7594.33 24.98 o 1 2 1 248.23 208.98 1.82 o 2 2 1 23.15 14.31 0.54 o 3 2 1 8.98 13.80 0.72 o 4 2 1 195.51 183.62 2.24 o 5 2 1 110.04 111.16 1.32 o 6 2 1 33.48 33.17 0.95 o 7 2 1 82.25 77.94 1.87 o 8 2 1 0.22 0.03 0.30 o -8 3 1 18.93 15.01 0.55 o -7 3 1 15.37 15.20 0.69 o -6 3 1 12.68 12.45 0.57 o -5 3 1 9.51 8.10 0.37 o -4 3 1 40.44 35.09 1.23 o -3 3 1 24.03 25.03 1.05 o -2 3 1 156.21 130.12 1.69 o -1 3 1 19.82 20.45 0.60 o 0 3 1 1377.24 1247.88 5.29 o 1 3 1 498.21 432.28 3.82 o 2 3 1 43.22 47.05 1.12 o 3 3 1 182.82 178.25 2.91 o 4 3 1 55.66 59.11 1.20 o 5 3 1 290.18 305.00 2.89 o 6 3 1 14.74 17.16 0.67 o 7 3 1 229.56 223.84 3.81 o -8 4 1 54.41 49.68 1.11 o -7 4 1 0.75 0.68 0.34 o -6 4 1 7.68 7.62 0.45 o -5 4 1 228.30 228.67 1.85 o -4 4 1 144.58 134.76 1.90 o -3 4 1 81.57 79.75 2.19 o -2 4 1 8.59 6.98 0.51 o -1 4 1 171.45 161.95 1.81 o 0 4 1 372.56 380.15 2.39 o 1 4 1 906.92 924.39 5.37 o 2 4 1 511.66 529.22 4.73 o 3 4 1 175.22 170.93 1.99 o 4 4 1 322.42 317.67 3.46 o 5 4 1 216.92 220.33 2.71 o 6 4 1 31.52 32.09 0.87 o 7 4 1 14.71 13.00 0.52 o -7 5 1 67.25 66.59 1.60 o -6 5 1 170.41 176.49 1.73 o -5 5 1 64.93 67.39 1.12 o -4 5 1 2.64 2.77 0.39 o -3 5 1 101.90 100.53 1.50 o -2 5 1 170.44 163.93 2.40 o -1 5 1 782.66 809.88 5.68 o 0 5 1 0.06 0.53 0.15 o 1 5 1 871.48 907.94 5.53 o 2 5 1 719.05 753.57 6.95 o 3 5 1 511.71 507.30 3.87 o 4 5 1 12.75 9.92 0.66 o 5 5 1 28.81 32.93 0.88 o 6 5 1 157.31 154.69 1.90 o 7 5 1 103.58 100.42 2.10 o -7 6 1 35.50 34.96 0.93 o -6 6 1 17.36 18.11 0.58 o -5 6 1 92.06 92.83 1.56 o -4 6 1 32.55 38.33 0.99 o -3 6 1 351.59 349.86 3.08 o -2 6 1 2.29 2.14 0.40 o -1 6 1 829.69 916.01 6.80 o 0 6 1 47.55 47.68 1.03 o 1 6 1 263.24 292.45 3.28 o 2 6 1 0.20 0.32 0.29 o 3 6 1 30.03 31.63 0.93 o 4 6 1 311.31 331.17 2.72 o 5 6 1 87.71 91.32 1.44 o 6 6 1 0.46 0.33 0.26 o 7 6 1 1.69 1.90 0.28 o -7 7 1 123.83 123.58 2.03 o -6 7 1 19.36 20.01 0.62 o -5 7 1 71.92 81.26 1.33 o -4 7 1 26.23 28.80 0.62 o -3 7 1 605.90 607.90 5.84 o -2 7 1 608.23 638.28 6.24 o -1 7 1 1330.26 1427.68 8.67 o 0 7 1 1.70 2.74 0.31 o 1 7 1 25.04 32.54 0.82 o 2 7 1 71.36 70.96 1.21 o 3 7 1 603.08 598.59 4.75 o 4 7 1 90.72 91.26 1.25 o 5 7 1 18.49 18.45 0.60 o 6 7 1 17.51 17.44 0.61 o 7 7 1 0.17 -0.21 0.24 o -7 8 1 43.30 45.20 1.71 o -6 8 1 9.73 9.42 0.45 o -5 8 1 47.47 47.65 0.95 o -4 8 1 101.96 98.20 1.18 o -3 8 1 633.64 670.02 7.00 o -2 8 1 2.04 1.91 0.41 o -1 8 1 682.47 762.85 3.78 o 0 8 1 88.60 82.75 1.23 o 1 8 1 258.10 270.98 2.44 o 2 8 1 25.59 31.06 0.95 o 3 8 1 315.21 311.39 2.56 o 4 8 1 0.00 0.12 0.23 o 5 8 1 22.66 23.58 0.65 o 6 8 1 130.76 136.93 1.92 o 7 8 1 16.97 16.74 0.55 o -7 9 1 8.16 7.35 0.44 o -6 9 1 137.68 140.59 1.52 o -5 9 1 13.51 15.72 0.56 o -4 9 1 248.29 259.70 2.64 o -3 9 1 0.14 0.56 0.35 o -2 9 1 201.12 220.25 2.74 o -1 9 1 0.33 0.62 0.48 o 0 9 1 593.40 600.66 4.96 o 1 9 1 171.08 173.34 1.92 o 2 9 1 113.95 109.75 1.32 o 3 9 1 25.07 27.20 0.61 o 4 9 1 152.76 166.01 1.79 o 5 9 1 24.31 23.69 0.70 o 6 9 1 0.31 0.70 0.38 o -6 10 1 358.28 363.27 2.85 o -5 10 1 88.66 86.91 1.20 o -4 10 1 48.50 50.50 0.88 o -3 10 1 52.85 60.56 0.92 o -2 10 1 2.42 2.61 0.39 o -1 10 1 135.77 158.53 1.54 o 0 10 1 0.01 0.81 0.47 o 1 10 1 240.47 250.32 1.82 o 2 10 1 1605.00 1620.73 9.33 o 3 10 1 0.46 0.88 0.27 o 4 10 1 431.51 453.52 2.66 o 5 10 1 2.59 2.28 0.28 o 6 10 1 18.81 18.30 0.60 o -6 11 1 22.60 24.51 0.71 o -5 11 1 0.07 0.31 0.28 o -4 11 1 135.65 136.79 1.51 o -3 11 1 11.63 11.75 0.46 o -2 11 1 2.67 2.03 0.29 o -1 11 1 0.05 0.35 0.23 o 0 11 1 183.59 183.83 1.49 o 1 11 1 5.18 3.28 0.36 o 2 11 1 6.14 5.91 0.39 o 3 11 1 82.16 89.08 1.20 o 4 11 1 710.97 736.45 3.67 o 5 11 1 0.30 0.07 0.23 o 6 11 1 11.64 11.53 0.55 o -5 12 1 75.83 75.96 1.68 o -4 12 1 118.39 120.51 1.58 o -3 12 1 143.00 139.81 1.52 o -2 12 1 14.36 13.99 0.52 o -1 12 1 73.29 64.19 1.03 o 0 12 1 242.47 254.53 1.92 o 1 12 1 308.10 289.96 2.08 o 2 12 1 96.82 88.92 1.28 o 3 12 1 20.58 18.96 0.58 o 4 12 1 102.81 94.77 1.15 o 5 12 1 53.69 55.84 1.09 o -5 13 1 65.39 59.42 2.04 o -4 13 1 13.78 12.28 0.46 o -3 13 1 117.62 119.02 1.49 o -2 13 1 277.74 281.52 2.32 o -1 13 1 263.90 254.95 2.11 o 0 13 1 120.61 108.54 1.27 o 1 13 1 90.65 82.54 1.07 o 2 13 1 131.16 115.34 1.32 o 3 13 1 4.15 3.59 0.29 o 4 13 1 40.09 45.28 1.17 o 5 13 1 20.26 19.31 0.63 o -4 14 1 43.27 38.33 1.13 o -3 14 1 10.78 9.11 0.47 o -2 14 1 2.52 2.56 0.33 o -1 14 1 10.54 8.79 0.41 o 0 14 1 65.89 59.86 0.97 o 1 14 1 76.10 63.42 0.99 o 2 14 1 31.37 32.16 0.79 o 3 14 1 20.21 19.48 0.71 o 4 14 1 0.52 0.54 0.26 o -3 15 1 15.81 13.34 0.82 o -2 15 1 55.53 57.48 1.03 o -1 15 1 7.96 6.05 0.35 o 0 15 1 12.07 11.24 0.44 o 1 15 1 3.63 1.69 0.24 o 2 15 1 42.52 48.54 0.87 o 3 15 1 0.01 0.55 0.29 o -2 16 1 1.67 1.38 0.27 o -1 16 1 22.29 29.97 0.73 o 0 16 1 44.36 50.32 0.86 o 1 16 1 2.33 6.15 0.35 o 2 16 1 0.80 1.27 0.20 o -8 0 2 40.92 34.23 1.11 o -7 0 2 33.60 34.31 1.82 o -6 0 2 1115.85 1167.07 8.76 o -5 0 2 75.18 69.80 1.66 o -4 0 2 21730.14 20691.54 119.83 o -3 0 2 1976.70 1882.45 13.08 o -2 0 2 30.05 26.74 1.36 o -1 0 2 22.40 33.35 0.91 o 0 0 2 4899.26 4483.11 26.71 o 1 0 2 2.09 0.20 0.19 o 2 0 2 1471.60 1461.54 7.42 o 3 0 2 982.92 944.56 9.83 o 4 0 2 494.62 478.85 6.32 o 5 0 2 0.40 1.53 0.52 o 6 0 2 83.26 84.80 1.64 o 7 0 2 0.03 0.41 0.95 o -8 1 2 58.92 52.07 1.02 o -7 1 2 3.07 2.50 0.41 o -6 1 2 541.85 566.40 3.34 o -5 1 2 77.59 76.70 1.38 o -4 1 2 756.63 744.34 6.67 o -3 1 2 1.40 0.56 0.37 o -2 1 2 10506.56 9647.82 35.85 o -1 1 2 328.28 317.81 2.44 o 0 1 2 338.89 315.06 2.04 o 1 1 2 55.29 43.96 0.72 o 2 1 2 445.41 434.41 2.83 o 3 1 2 523.11 533.37 4.56 o 4 1 2 9.09 6.96 0.57 o 5 1 2 0.01 0.22 0.41 o 6 1 2 16.61 18.45 0.58 o 7 1 2 48.94 45.86 1.06 o -8 2 2 0.68 0.47 0.28 o -7 2 2 1.55 1.11 0.37 o -6 2 2 2.17 1.55 0.30 o -5 2 2 0.71 0.89 0.29 o -4 2 2 691.76 705.33 7.07 o -3 2 2 0.13 0.09 0.35 o -2 2 2 478.74 488.30 4.01 o -1 2 2 153.84 144.58 1.37 o 0 2 2 392.84 357.03 2.06 o 1 2 2 14.38 17.51 0.47 o 2 2 2 1762.28 1779.79 11.67 o 3 2 2 241.12 236.00 2.25 o 4 2 2 31.68 31.45 1.11 o 5 2 2 320.36 328.34 2.51 o 6 2 2 71.58 74.03 1.38 o 7 2 2 31.75 31.47 1.04 o -8 3 2 2.10 1.87 0.26 o -7 3 2 3.23 2.76 0.39 o -6 3 2 6.86 6.37 0.37 o -5 3 2 50.87 48.21 0.87 o -4 3 2 3.67 2.40 0.47 o -3 3 2 169.47 160.00 2.51 o -2 3 2 40.58 33.25 1.03 o -1 3 2 196.21 227.54 2.19 o 0 3 2 16.05 5.62 0.34 o 1 3 2 225.10 235.54 2.14 o 2 3 2 658.69 668.48 5.95 o 3 3 2 249.22 247.86 2.24 o 4 3 2 42.89 54.76 1.26 o 5 3 2 540.66 547.76 3.92 o 6 3 2 21.09 22.47 0.79 o 7 3 2 36.68 32.56 1.16 o -8 4 2 9.86 7.91 0.43 o -7 4 2 0.14 0.25 0.32 o -6 4 2 42.30 42.72 0.88 o -5 4 2 15.82 14.19 0.63 o -4 4 2 247.21 234.93 2.72 o -3 4 2 14.90 13.94 0.75 o -2 4 2 374.33 346.36 3.38 o -1 4 2 45.19 34.76 0.93 o 0 4 2 635.52 644.31 3.88 o 1 4 2 0.01 0.15 0.27 o 2 4 2 18.17 15.30 0.88 o 3 4 2 1036.36 1070.42 5.76 o 4 4 2 70.57 73.41 1.32 o 5 4 2 380.95 395.19 4.08 o 6 4 2 11.33 11.34 0.59 o 7 4 2 47.75 45.86 1.31 o -8 5 2 15.34 13.67 0.61 o -7 5 2 13.67 15.07 0.63 o -6 5 2 0.54 0.68 0.27 o -5 5 2 30.83 32.35 0.93 o -4 5 2 8.74 7.21 0.56 o -3 5 2 0.14 0.63 0.25 o -2 5 2 14.14 13.43 0.77 o -1 5 2 6.91 3.67 0.41 o 0 5 2 503.27 499.49 3.27 o 1 5 2 142.54 147.01 2.27 o 2 5 2 0.99 1.32 0.35 o 3 5 2 155.57 152.98 1.77 o 4 5 2 4.68 5.23 0.55 o 5 5 2 22.79 23.93 0.83 o 6 5 2 5.54 6.20 0.48 o 7 5 2 8.14 7.77 0.42 o -7 6 2 55.00 52.99 1.05 o -6 6 2 9.76 9.05 0.49 o -5 6 2 81.21 82.75 1.24 o -4 6 2 32.31 29.84 0.80 o -3 6 2 1175.08 1195.72 5.92 o -2 6 2 0.90 0.95 0.42 o -1 6 2 579.30 633.39 4.71 o 0 6 2 131.47 143.36 2.02 o 1 6 2 71.32 70.54 1.78 o 2 6 2 0.16 0.74 0.38 o 3 6 2 68.64 57.55 1.26 o 4 6 2 93.49 94.45 1.23 o 5 6 2 51.78 52.37 1.01 o 6 6 2 4.31 3.68 0.38 o 7 6 2 6.98 6.06 0.31 o -7 7 2 20.80 19.48 0.60 o -6 7 2 0.01 0.35 0.28 o -5 7 2 368.88 383.49 3.37 o -4 7 2 1.00 1.89 0.29 o -3 7 2 555.83 585.47 6.28 o -2 7 2 14.63 19.22 0.65 o -1 7 2 0.58 0.90 0.26 o 0 7 2 13.84 19.51 0.62 o 1 7 2 210.57 207.29 1.90 o 2 7 2 286.68 319.91 2.50 o 3 7 2 72.79 79.33 1.17 o 4 7 2 91.03 99.42 1.32 o 5 7 2 28.42 28.99 0.84 o 6 7 2 32.88 30.17 0.94 o 7 7 2 1.59 1.27 0.26 o -7 8 2 23.11 22.90 0.61 o -6 8 2 160.01 159.10 1.73 o -5 8 2 71.12 76.50 1.31 o -4 8 2 391.85 415.99 3.91 o -3 8 2 208.55 220.89 2.62 o -2 8 2 85.09 85.43 1.44 o -1 8 2 33.37 33.10 0.82 o 0 8 2 49.66 61.48 0.94 o 1 8 2 651.17 681.60 4.02 o 2 8 2 209.26 216.59 2.21 o 3 8 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