#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234870.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_2234870_Fobs loop_ _publ_author_name 'Idemudia, Omoruyi G.' 'Sadimenko, Alexander P.' 'Afolayan, Anthony J.' 'Hosten, Eric C.' _publ_section_title ; 3-Methyl-1-phenyl-4-[(phenyl)(2-phenylhydrazin-1-yl)methylidene]-1H-pyrazol-5(4H)-one ; _journal_coeditor_code ZJ2068 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1280 _journal_page_last o1281 _journal_volume 68 _journal_year 2012 _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 99.713 _cell_angle_gamma 90.000 _cell_length_a 8.6806 _cell_length_b 20.4319 _cell_length_c 10.6100 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file zj2068Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ca013_s in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.67 _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 1595.21 1293.46 58.14 o 3 0 0 82.93 96.36 0.84 o 4 0 0 101.28 143.60 1.21 o 5 0 0 0.53 -0.34 0.34 o 6 0 0 8.26 8.88 0.57 o 7 0 0 38.26 29.73 1.03 o 8 0 0 264.90 287.84 3.53 o 9 0 0 22.40 21.24 1.38 o 10 0 0 36.61 38.27 2.61 o 11 0 0 45.12 41.33 2.88 o 1 1 0 759.33 691.92 4.23 o 2 1 0 194.48 170.36 1.19 o 3 1 0 1.41 2.75 0.20 o 4 1 0 29.92 31.40 0.41 o 5 1 0 161.80 182.00 1.29 o 6 1 0 135.61 136.32 1.20 o 7 1 0 172.58 185.55 1.55 o 8 1 0 53.92 55.88 1.04 o 9 1 0 14.45 10.57 0.72 o 10 1 0 5.73 5.94 1.21 o 11 1 0 6.17 3.55 1.30 o 1 2 0 873.11 843.84 4.20 o 2 2 0 2472.61 2452.50 11.42 o 3 2 0 216.82 238.30 1.19 o 4 2 0 6.48 6.90 0.22 o 5 2 0 128.02 120.03 0.98 o 6 2 0 936.47 976.99 5.92 o 7 2 0 518.44 519.59 3.42 o 8 2 0 290.47 298.41 2.28 o 9 2 0 18.65 15.77 0.96 o 10 2 0 18.36 17.08 1.37 o 11 2 0 58.84 58.96 2.30 o 1 3 0 1530.16 1466.24 7.63 o 2 3 0 9344.57 8910.40 87.59 o 3 3 0 12.05 15.66 0.34 o 4 3 0 191.53 206.07 1.23 o 5 3 0 269.54 309.00 2.33 o 6 3 0 10.95 10.75 0.49 o 7 3 0 176.83 174.81 1.66 o 8 3 0 3.03 1.24 0.51 o 9 3 0 15.12 14.53 1.18 o 10 3 0 8.85 7.73 1.35 o 11 3 0 53.18 64.11 2.32 o 0 4 0 1063.71 1056.98 7.51 o 1 4 0 2636.52 2679.91 14.95 o 2 4 0 6205.16 6138.47 36.28 o 3 4 0 673.87 637.56 3.01 o 4 4 0 406.38 408.06 2.18 o 5 4 0 611.39 669.29 4.02 o 6 4 0 226.36 222.63 1.84 o 7 4 0 4.06 2.36 0.49 o 8 4 0 4.36 2.17 0.67 o 9 4 0 2.54 1.88 0.79 o 10 4 0 1.43 -0.91 1.01 o 11 4 0 84.09 94.65 2.61 o 1 5 0 3738.67 3737.22 19.37 o 2 5 0 0.41 -0.05 0.22 o 3 5 0 22.50 24.31 0.39 o 4 5 0 141.30 143.84 1.04 o 5 5 0 0.01 -0.35 0.35 o 6 5 0 1.50 0.36 0.34 o 7 5 0 62.49 56.26 0.98 o 8 5 0 2.49 1.32 0.62 o 9 5 0 50.43 44.39 1.51 o 10 5 0 12.70 14.32 1.37 o 11 5 0 1.51 0.72 1.94 o 1 6 0 6920.51 7033.55 42.31 o 2 6 0 1095.13 1125.04 6.97 o 3 6 0 523.03 563.91 3.03 o 4 6 0 255.16 263.60 1.63 o 5 6 0 213.28 207.34 1.55 o 6 6 0 6.89 6.25 0.44 o 7 6 0 1.30 -0.54 0.54 o 8 6 0 180.48 181.53 2.02 o 9 6 0 45.94 48.11 1.57 o 10 6 0 12.85 14.96 1.37 o 11 6 0 20.13 20.22 1.62 o 1 7 0 1947.13 2055.71 10.77 o 2 7 0 67.77 55.31 0.70 o 3 7 0 662.09 742.66 5.20 o 4 7 0 6.81 8.18 0.33 o 5 7 0 23.14 26.59 1.26 o 6 7 0 111.19 104.88 1.29 o 7 7 0 5.86 4.06 0.58 o 8 7 0 124.02 129.56 3.29 o 9 7 0 112.22 122.36 2.14 o 10 7 0 1.69 0.05 1.08 o 11 7 0 0.84 1.24 1.30 o 0 8 0 2862.45 2926.81 20.50 o 1 8 0 1456.80 1542.68 10.41 o 2 8 0 391.30 404.16 2.26 o 3 8 0 1198.79 1224.02 8.36 o 4 8 0 225.72 241.06 1.87 o 5 8 0 182.60 160.29 1.61 o 6 8 0 161.86 157.64 1.65 o 7 8 0 0.42 0.07 0.60 o 8 8 0 0.40 0.46 0.81 o 9 8 0 82.92 77.86 1.87 o 10 8 0 1.50 -0.24 1.18 o 1 9 0 335.08 386.22 2.20 o 2 9 0 689.80 752.91 4.74 o 3 9 0 381.44 383.07 2.99 o 4 9 0 31.25 31.10 0.68 o 5 9 0 66.06 76.49 1.08 o 6 9 0 236.42 239.52 2.23 o 7 9 0 0.03 -0.39 0.59 o 8 9 0 213.15 222.23 4.16 o 9 9 0 18.96 18.30 1.16 o 10 9 0 16.06 14.29 1.43 o 0 10 0 4519.58 5055.65 40.41 o 1 10 0 99.33 97.62 0.89 o 2 10 0 8111.27 8398.87 46.99 o 3 10 0 1047.92 1070.49 7.43 o 4 10 0 62.90 52.23 1.47 o 5 10 0 57.37 57.34 1.11 o 6 10 0 181.01 178.41 2.08 o 7 10 0 0.01 0.52 0.62 o 8 10 0 154.09 147.84 2.34 o 9 10 0 2.51 0.92 1.29 o 10 10 0 134.65 157.57 3.18 o 1 11 0 133.03 141.91 1.25 o 2 11 0 9.47 7.40 0.48 o 3 11 0 25.40 24.40 0.72 o 4 11 0 77.83 83.84 1.27 o 5 11 0 41.79 41.41 1.04 o 6 11 0 167.42 164.26 2.02 o 7 11 0 17.49 13.64 1.11 o 8 11 0 37.82 42.92 1.77 o 9 11 0 13.32 8.15 1.01 o 10 11 0 24.93 22.88 2.48 o 0 12 0 560.69 587.30 6.14 o 1 12 0 658.52 652.44 4.79 o 2 12 0 762.59 785.21 5.08 o 3 12 0 134.03 117.36 1.19 o 4 12 0 6.67 8.46 0.60 o 5 12 0 41.37 43.93 1.13 o 6 12 0 209.00 203.25 2.33 o 7 12 0 312.83 323.14 4.26 o 8 12 0 4.75 6.14 1.14 o 9 12 0 33.04 32.67 1.65 o 10 12 0 19.41 24.10 1.65 o 1 13 0 131.88 138.98 1.44 o 2 13 0 624.48 632.28 4.20 o 3 13 0 37.83 32.15 0.76 o 4 13 0 1197.05 1224.86 8.61 o 5 13 0 57.50 63.02 1.66 o 6 13 0 0.64 0.06 0.62 o 7 13 0 29.24 26.64 1.62 o 8 13 0 56.24 63.41 2.39 o 9 13 0 43.48 43.58 1.77 o 10 13 0 30.82 27.87 1.84 o 0 14 0 419.88 404.89 4.55 o 1 14 0 3.01 5.77 0.80 o 2 14 0 9.12 9.53 0.48 o 3 14 0 16.44 12.65 0.72 o 4 14 0 85.97 85.61 1.16 o 5 14 0 1179.91 1171.81 12.85 o 6 14 0 13.62 8.53 1.08 o 7 14 0 77.16 74.50 2.79 o 8 14 0 0.02 -0.34 1.05 o 9 14 0 0.00 -0.97 0.97 o 1 15 0 10.71 11.70 0.77 o 2 15 0 91.39 87.42 1.09 o 3 15 0 20.13 18.09 0.75 o 4 15 0 142.74 150.21 1.56 o 5 15 0 191.63 186.77 2.59 o 6 15 0 2.93 -0.08 0.97 o 7 15 0 0.83 1.29 1.08 o 8 15 0 1.60 -0.10 1.53 o 9 15 0 36.64 43.19 3.72 o 0 16 0 0.02 -0.40 0.67 o 1 16 0 26.76 23.48 1.11 o 2 16 0 952.70 910.99 5.96 o 3 16 0 409.01 416.47 3.06 o 4 16 0 93.66 83.78 1.68 o 5 16 0 12.30 9.17 0.70 o 6 16 0 25.84 25.72 1.39 o 7 16 0 9.65 6.85 1.03 o 8 16 0 0.42 -0.41 1.03 o 9 16 0 38.05 37.88 1.99 o 1 17 0 320.88 320.75 3.22 o 2 17 0 16.75 22.35 1.02 o 3 17 0 0.04 0.55 0.58 o 4 17 0 20.47 22.26 0.96 o 5 17 0 39.72 36.45 1.37 o 6 17 0 153.26 158.27 2.40 o 7 17 0 6.57 7.24 1.01 o 8 17 0 57.50 61.59 1.99 o 0 18 0 458.67 428.64 5.40 o 1 18 0 138.22 136.36 1.64 o 2 18 0 6.21 10.64 0.70 o 3 18 0 154.21 159.52 2.26 o 4 18 0 85.24 79.99 1.37 o 5 18 0 0.21 -0.43 0.84 o 6 18 0 160.39 166.59 2.55 o 7 18 0 14.77 13.80 1.47 o 8 18 0 23.94 21.54 1.42 o 1 19 0 11.76 10.59 0.81 o 2 19 0 34.00 29.98 1.02 o 3 19 0 52.04 47.26 1.15 o 4 19 0 11.16 10.53 0.93 o 5 19 0 38.59 35.00 1.41 o 6 19 0 47.50 53.53 2.17 o 7 19 0 39.31 46.35 1.66 o 8 19 0 60.13 67.57 2.08 o 0 20 0 62.65 52.89 1.76 o 1 20 0 126.41 121.33 1.64 o 2 20 0 33.65 25.63 0.98 o 3 20 0 0.04 -0.51 0.78 o 4 20 0 75.33 79.22 1.76 o 5 20 0 22.84 19.56 1.30 o 6 20 0 6.93 4.41 1.02 o 7 20 0 13.93 14.38 1.23 o 1 21 0 34.55 27.59 1.06 o 2 21 0 41.65 40.42 1.13 o 3 21 0 17.62 14.86 0.99 o 4 21 0 106.82 115.96 2.09 o 5 21 0 9.87 7.73 1.02 o 6 21 0 0.17 0.02 0.96 o 7 21 0 0.84 0.83 1.06 o 0 22 0 72.99 59.70 2.52 o 1 22 0 66.91 63.94 1.33 o 2 22 0 2.36 3.41 0.88 o 3 22 0 1.41 1.38 0.88 o 4 22 0 92.52 90.31 1.90 o 5 22 0 1.70 -0.01 0.96 o 6 22 0 12.41 11.89 1.17 o 1 23 0 45.22 36.39 1.32 o 2 23 0 13.48 15.02 1.04 o 3 23 0 34.08 29.55 1.44 o 4 23 0 0.04 -0.65 0.91 o 5 23 0 1.08 0.90 1.00 o 6 23 0 19.15 27.56 1.62 o 0 24 0 0.12 0.36 1.35 o 1 24 0 1.85 0.28 0.81 o 2 24 0 1.84 0.45 0.90 o 3 24 0 18.34 19.89 1.19 o 4 24 0 44.28 43.06 1.63 o 5 24 0 0.01 0.22 1.00 o 1 25 0 3.19 1.08 1.62 o 2 25 0 37.20 36.77 2.39 o 3 25 0 50.12 61.21 1.78 o 4 25 0 0.26 -0.30 1.01 o 0 26 0 69.91 85.90 3.24 o 1 26 0 3.51 1.01 1.24 o 2 26 0 0.06 -1.08 1.62 o 3 26 0 6.13 6.34 1.37 o 1 27 0 2.59 1.07 1.24 o -11 1 1 6.34 6.21 1.34 o -10 1 1 27.06 27.08 1.65 o -9 1 1 183.94 183.63 2.12 o -8 1 1 198.68 204.51 1.89 o -7 1 1 75.13 71.89 0.88 o -6 1 1 48.94 59.74 0.77 o -5 1 1 72.88 81.72 0.81 o -4 1 1 411.99 398.40 2.11 o -3 1 1 2545.72 2404.48 11.78 o -1 1 1 541.84 506.80 2.66 o 1 1 1 6218.94 6079.78 99.14 o 2 1 1 350.04 327.53 1.60 o 3 1 1 616.10 595.70 3.03 o 4 1 1 4.02 6.60 0.30 o 5 1 1 1.53 2.97 0.27 o 6 1 1 37.41 45.45 1.08 o 7 1 1 5.20 6.44 0.51 o 8 1 1 369.12 366.09 3.85 o 9 1 1 0.15 -1.08 1.08 o 10 1 1 9.89 10.87 1.27 o 11 1 1 97.07 104.99 2.67 o -11 2 1 1.57 1.40 1.27 o -10 2 1 7.43 5.57 1.26 o -9 2 1 31.02 30.42 1.05 o -8 2 1 126.76 127.40 1.44 o -7 2 1 6.39 5.45 0.46 o -6 2 1 38.16 30.57 0.88 o -5 2 1 228.07 238.37 2.05 o -4 2 1 270.49 280.81 1.57 o -3 2 1 1406.74 1363.15 6.56 o -1 2 1 105.52 120.61 0.68 o 1 2 1 269.37 241.20 1.68 o 2 2 1 609.62 598.30 2.90 o 3 2 1 2758.71 2858.48 13.03 o 4 2 1 165.84 155.12 0.91 o 5 2 1 306.00 329.75 1.81 o 6 2 1 670.17 655.67 4.57 o 7 2 1 108.16 100.79 1.68 o 8 2 1 79.47 76.31 1.39 o 9 2 1 2.03 -0.03 0.81 o 10 2 1 19.87 20.79 1.43 o 11 2 1 10.28 10.63 1.40 o -11 3 1 38.53 37.98 4.01 o -10 3 1 42.83 45.05 1.77 o -9 3 1 1.18 -0.44 0.63 o -8 3 1 15.06 13.44 1.03 o -7 3 1 1.03 0.07 0.43 o -6 3 1 71.28 71.13 1.01 o -5 3 1 1.75 1.43 0.39 o -4 3 1 519.64 553.35 3.02 o -3 3 1 4341.41 4512.56 20.95 o -2 3 1 12.11 5.53 0.51 o -1 3 1 1522.07 1505.02 7.41 o 0 3 1 6.03 8.09 0.21 o 1 3 1 19.49 25.22 1.06 o 2 3 1 5013.94 4856.15 25.98 o 3 3 1 52.91 49.42 1.07 o 4 3 1 71.15 70.59 0.57 o 5 3 1 433.96 445.99 2.49 o 6 3 1 40.12 39.84 1.58 o 7 3 1 422.55 425.66 4.33 o 8 3 1 59.30 54.94 1.50 o 9 3 1 16.10 14.13 1.42 o 10 3 1 45.46 44.49 1.97 o 11 3 1 19.32 22.74 1.59 o -11 4 1 0.29 -1.21 1.21 o -10 4 1 7.70 6.52 0.93 o -9 4 1 0.01 -0.62 0.62 o -8 4 1 10.87 9.17 0.59 o -7 4 1 26.68 23.83 0.80 o -6 4 1 453.71 498.92 3.84 o -5 4 1 10.65 13.36 0.82 o -4 4 1 62.39 53.25 0.58 o -3 4 1 4.57 2.93 0.20 o -2 4 1 514.53 523.31 3.34 o -1 4 1 2409.35 2630.34 12.76 o 0 4 1 768.57 856.06 4.22 o 2 4 1 82.39 109.31 0.82 o 3 4 1 43.76 39.85 0.43 o 4 4 1 224.24 241.00 1.42 o 5 4 1 34.27 33.55 0.59 o 6 4 1 923.49 899.50 6.09 o 7 4 1 73.72 70.15 1.15 o 8 4 1 334.89 340.59 4.98 o 9 4 1 27.81 23.51 2.72 o 10 4 1 38.45 41.10 2.00 o 11 4 1 18.61 19.49 1.56 o -11 5 1 17.62 17.85 1.59 o -10 5 1 27.42 25.97 1.69 o -9 5 1 35.09 33.95 1.09 o -8 5 1 0.02 -0.50 0.50 o -7 5 1 56.34 60.07 1.01 o -6 5 1 50.77 54.92 1.02 o -5 5 1 1926.21 1943.83 12.14 o -4 5 1 142.10 138.48 1.11 o -3 5 1 820.19 897.66 4.38 o -2 5 1 2897.61 2868.28 13.97 o -1 5 1 6851.16 6851.87 32.69 o 0 5 1 1665.55 1708.07 8.40 o 1 5 1 366.78 314.97 1.71 o 2 5 1 128.77 117.61 0.80 o 3 5 1 574.22 606.60 3.30 o 4 5 1 46.50 56.84 0.60 o 5 5 1 469.66 512.62 2.97 o 6 5 1 8.95 9.97 0.48 o 7 5 1 28.03 25.84 0.96 o 8 5 1 6.35 3.74 0.80 o 9 5 1 119.87 112.78 3.26 o 10 5 1 32.79 29.55 1.81 o 11 5 1 50.11 59.96 2.26 o -11 6 1 0.69 -0.08 1.24 o -10 6 1 6.40 3.96 2.16 o -9 6 1 5.31 4.23 0.74 o -8 6 1 0.29 -0.22 0.51 o -7 6 1 56.99 57.14 1.11 o -6 6 1 96.17 101.15 1.73 o -5 6 1 19.23 21.82 0.99 o -4 6 1 1.98 -0.25 0.27 o -3 6 1 85.53 85.44 0.70 o -2 6 1 358.40 329.99 1.75 o -1 6 1 2693.96 2668.16 12.99 o 0 6 1 96.85 100.83 0.66 o 1 6 1 2129.69 2004.69 11.31 o 2 6 1 709.66 785.42 4.40 o 3 6 1 883.58 991.70 5.25 o 4 6 1 38.01 38.27 0.64 o 5 6 1 255.78 266.42 1.81 o 6 6 1 27.83 26.95 0.83 o 7 6 1 29.26 29.86 1.01 o 8 6 1 28.86 21.59 1.24 o 9 6 1 183.00 186.74 3.19 o 10 6 1 42.91 42.51 1.97 o -11 7 1 21.64 25.67 2.57 o -10 7 1 0.22 -0.73 1.14 o -9 7 1 14.25 15.16 1.04 o -8 7 1 30.44 31.40 0.98 o -7 7 1 6.21 5.49 0.58 o -6 7 1 5.95 4.88 0.41 o -5 7 1 5.38 3.11 0.36 o -4 7 1 173.05 196.92 1.58 o -3 7 1 2970.39 3101.42 16.23 o -2 7 1 17.07 17.59 0.41 o -1 7 1 594.78 599.26 3.19 o 0 7 1 745.20 818.63 4.00 o 1 7 1 140.77 149.62 1.04 o 2 7 1 130.69 118.02 0.86 o 3 7 1 28.17 26.72 0.53 o 4 7 1 414.13 434.06 2.97 o 5 7 1 100.92 99.07 1.29 o 6 7 1 236.04 240.07 2.24 o 7 7 1 445.24 442.32 3.64 o 8 7 1 35.54 31.02 1.39 o 9 7 1 25.04 20.55 1.32 o 10 7 1 5.60 7.10 1.27 o -11 8 1 0.20 -1.24 1.24 o -10 8 1 62.02 60.31 2.10 o -9 8 1 2.83 1.28 1.11 o -8 8 1 217.30 222.71 2.61 o -7 8 1 46.74 45.48 1.06 o -6 8 1 25.39 24.53 0.70 o -5 8 1 56.07 59.23 0.88 o -4 8 1 775.77 902.77 6.36 o -3 8 1 200.62 211.13 1.63 o -2 8 1 15.53 10.96 0.32 o -1 8 1 239.66 210.29 1.31 o 0 8 1 472.79 515.05 2.63 o 1 8 1 1301.86 1425.69 7.38 o 2 8 1 59.98 77.84 0.64 o 3 8 1 438.67 444.09 3.96 o 4 8 1 65.95 76.98 1.30 o 5 8 1 412.72 415.13 3.18 o 6 8 1 903.23 920.24 7.53 o 7 8 1 0.08 -0.44 0.73 o 8 8 1 0.82 0.65 0.81 o 9 8 1 101.62 102.49 2.09 o 10 8 1 35.65 38.72 2.61 o -10 9 1 3.98 3.01 1.27 o -9 9 1 3.60 1.71 0.92 o -8 9 1 22.84 21.73 1.50 o -7 9 1 31.27 31.08 1.07 o -6 9 1 347.95 353.00 2.68 o -5 9 1 22.51 21.94 0.67 o -4 9 1 0.42 -0.40 0.40 o -3 9 1 105.73 117.97 1.14 o -2 9 1 3.55 7.99 0.35 o -1 9 1 29.93 24.46 0.45 o 0 9 1 3121.44 3264.75 16.12 o 1 9 1 1078.83 1141.79 5.95 o 2 9 1 195.42 197.08 1.35 o 3 9 1 43.00 42.22 0.67 o 4 9 1 23.39 21.01 0.62 o 5 9 1 1.54 1.81 0.42 o 6 9 1 59.88 57.16 1.13 o 7 9 1 0.08 -0.60 0.74 o 8 9 1 12.52 10.66 0.95 o 9 9 1 112.77 118.13 2.22 o 10 9 1 85.85 95.73 2.51 o -10 10 1 23.51 24.47 3.11 o -9 10 1 41.16 41.76 3.26 o -8 10 1 215.71 215.85 3.40 o -7 10 1 53.37 56.25 1.31 o -6 10 1 66.31 66.36 1.33 o -5 10 1 43.44 39.99 0.90 o -4 10 1 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