#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181264 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234285.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_2234285_Fobs loop_ _publ_author_name 'Duan, Zhong-Yu' 'Ma, Guo-Li' 'Yang, Li-Ping' _publ_section_title ; (E)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)iminomethyl]-2-methoxyphenyl 4-bromobenzenesulfonate ; _journal_coeditor_code IS5089 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1039 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.252 _cell_angle_beta 85.695 _cell_angle_gamma 73.623 _cell_length_a 7.2705 _cell_length_b 12.6542 _cell_length_c 13.6454 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file is5089Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m111029d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.54 _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' 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 2242.71 2108.34 80.85 o 2 0 0 851.16 844.00 31.56 o 3 0 0 53.77 41.65 5.30 o 4 0 0 6017.59 6154.17 84.58 o 5 0 0 897.12 862.96 29.23 o 6 0 0 13.13 18.39 18.45 o 7 0 0 122.37 109.67 16.28 o 8 0 0 182.99 186.49 40.17 o -8 1 0 305.37 311.43 53.01 o -7 1 0 576.31 573.92 45.14 o -6 1 0 52.94 43.53 11.90 o -5 1 0 771.31 806.51 24.18 o -4 1 0 2456.94 2725.57 45.61 o -3 1 0 699.80 673.73 17.18 o -2 1 0 602.80 585.40 11.00 o -1 1 0 1684.49 1582.72 26.44 o 0 1 0 254.81 243.99 11.38 o 1 1 0 3616.83 3394.45 18.55 o 2 1 0 1461.72 1418.80 31.33 o 3 1 0 20.13 14.10 6.43 o 4 1 0 980.50 1013.92 22.90 o 5 1 0 458.43 442.69 28.70 o 6 1 0 449.30 426.75 33.07 o 7 1 0 666.88 699.84 40.11 o 8 1 0 193.34 199.73 22.79 o -7 2 0 28.78 26.32 41.07 o -6 2 0 9.42 11.30 9.40 o -5 2 0 2822.39 2847.31 61.59 o -4 2 0 5356.72 5531.65 66.34 o -3 2 0 3491.54 3521.09 119.00 o -2 2 0 101.98 95.03 4.64 o -1 2 0 7111.13 6616.76 52.15 o 0 2 0 14398.17 13200.34 179.54 o 1 2 0 2057.01 1961.05 83.36 o 2 2 0 906.74 936.07 14.43 o 3 2 0 1360.06 1377.31 24.00 o 4 2 0 2503.36 2227.50 344.23 o 5 2 0 424.51 380.83 34.26 o 6 2 0 107.90 87.09 15.17 o 7 2 0 1220.39 1125.58 58.76 o 8 2 0 3.48 8.32 10.85 o -7 3 0 21.41 20.58 55.53 o -6 3 0 127.83 109.94 12.36 o -5 3 0 1.02 3.03 4.34 o -4 3 0 180.76 177.87 14.27 o -3 3 0 106.16 89.12 7.97 o -2 3 0 1255.55 1407.89 23.04 o -1 3 0 262.76 224.60 5.67 o 0 3 0 640.14 653.15 8.25 o 1 3 0 39.51 30.63 4.00 o 2 3 0 771.56 812.01 34.05 o 3 3 0 453.67 402.99 13.66 o 4 3 0 1844.98 1818.77 212.68 o 5 3 0 365.27 408.48 30.74 o 6 3 0 7.56 9.40 6.99 o 7 3 0 1943.57 1933.17 102.47 o 8 3 0 638.22 660.42 48.84 o -7 4 0 28.38 36.00 66.40 o -6 4 0 271.87 277.51 43.74 o -5 4 0 1178.74 1147.31 57.06 o -4 4 0 4495.43 4621.06 55.76 o -3 4 0 1062.62 1101.62 22.43 o -2 4 0 863.64 947.32 17.46 o -1 4 0 2349.73 2299.79 18.03 o 0 4 0 1370.81 1274.41 17.49 o 1 4 0 5732.28 5234.68 77.53 o 2 4 0 12.93 17.50 10.26 o 3 4 0 1283.71 1336.15 51.85 o 4 4 0 3050.41 3107.72 93.33 o 5 4 0 280.46 254.99 27.61 o 6 4 0 5.12 7.06 8.27 o 7 4 0 47.43 47.63 40.65 o 8 4 0 336.11 278.69 28.81 o -7 5 0 110.79 99.10 31.17 o -6 5 0 2.47 -0.25 23.75 o -5 5 0 9.93 6.72 30.29 o -4 5 0 98.49 96.18 7.60 o -3 5 0 1.00 0.72 3.08 o -2 5 0 265.77 291.57 12.92 o -1 5 0 18.97 9.59 5.78 o 0 5 0 668.20 657.65 12.44 o 1 5 0 372.97 393.20 9.40 o 2 5 0 487.16 536.02 15.28 o 3 5 0 4047.08 4272.87 89.24 o 4 5 0 548.15 472.56 45.99 o 5 5 0 1227.23 1316.98 80.88 o 6 5 0 18.49 22.51 28.01 o 7 5 0 1037.40 956.50 58.56 o 8 5 0 932.71 893.50 64.00 o -6 6 0 116.44 155.97 39.41 o -5 6 0 617.55 578.80 57.39 o -4 6 0 2435.60 2168.63 191.62 o -3 6 0 175.82 169.26 7.55 o -2 6 0 1318.54 1445.61 24.50 o -1 6 0 464.93 410.80 12.08 o 0 6 0 3347.90 3436.19 79.29 o 1 6 0 1290.28 1262.47 24.83 o 2 6 0 1196.06 1378.07 25.95 o 3 6 0 962.46 1001.29 29.49 o 4 6 0 633.15 631.63 52.26 o 5 6 0 2223.20 2242.70 81.82 o 6 6 0 126.98 116.61 27.64 o 7 6 0 45.88 43.82 65.65 o 8 6 0 10.71 11.99 15.32 o -6 7 0 198.55 167.83 37.04 o -5 7 0 733.30 749.67 81.58 o -4 7 0 0.52 3.67 20.66 o -3 7 0 282.81 257.41 9.18 o -2 7 0 6.65 13.05 7.61 o -1 7 0 2086.05 2166.33 34.94 o 0 7 0 216.77 190.28 11.84 o 1 7 0 722.68 774.34 17.40 o 2 7 0 256.56 285.03 15.24 o 3 7 0 3141.08 3185.95 53.20 o 4 7 0 3682.32 3988.07 97.54 o 5 7 0 796.91 788.38 56.31 o 6 7 0 111.31 107.21 33.31 o 7 7 0 335.34 326.91 50.29 o 8 7 0 539.45 596.38 74.59 o -5 8 0 678.37 678.17 71.04 o -4 8 0 955.34 1081.49 81.08 o -3 8 0 43.35 51.02 8.56 o -2 8 0 117.54 113.93 8.13 o -1 8 0 197.91 176.76 15.20 o 0 8 0 2610.81 2624.86 60.05 o 1 8 0 214.33 234.91 16.04 o 2 8 0 83.19 68.01 12.25 o 3 8 0 973.46 1023.48 39.34 o 4 8 0 11.61 8.89 8.61 o 5 8 0 838.53 846.99 42.75 o 6 8 0 50.63 40.56 33.62 o 7 8 0 62.04 44.05 80.48 o 8 8 0 212.67 222.78 40.15 o -5 9 0 0.84 -3.96 28.81 o -4 9 0 12.28 14.89 30.48 o -3 9 0 48.65 42.54 79.75 o -2 9 0 432.81 399.04 32.65 o -1 9 0 510.71 435.90 43.81 o 0 9 0 2590.69 2659.48 43.84 o 1 9 0 20.47 23.82 15.75 o 2 9 0 1275.09 1302.49 38.11 o 3 9 0 543.40 614.29 26.69 o 4 9 0 2861.67 3000.77 78.93 o 5 9 0 485.02 503.10 45.06 o 6 9 0 195.20 205.52 22.52 o 7 9 0 186.33 181.64 31.91 o 8 9 0 645.50 682.98 90.63 o -4 10 0 394.61 419.79 59.30 o -3 10 0 12.12 6.11 27.43 o -2 10 0 6.28 4.53 6.43 o -1 10 0 303.41 299.13 27.46 o 0 10 0 1330.02 1295.31 41.59 o 1 10 0 335.71 328.43 20.86 o 2 10 0 356.62 331.32 21.02 o 3 10 0 175.83 176.51 20.13 o 4 10 0 7.29 10.73 8.80 o 5 10 0 20.36 24.69 13.68 o 6 10 0 18.17 16.52 16.94 o 7 10 0 6.56 5.60 12.40 o -3 11 0 107.52 99.76 32.74 o -2 11 0 15.39 12.30 16.24 o -1 11 0 1473.86 1540.15 63.43 o 0 11 0 2380.23 2477.89 71.85 o 1 11 0 41.80 49.95 14.46 o 2 11 0 10.11 13.35 12.15 o 3 11 0 663.19 719.57 34.66 o 4 11 0 838.99 874.61 37.56 o 5 11 0 1013.20 1027.72 41.99 o 6 11 0 426.46 412.26 24.32 o 7 11 0 444.00 414.66 39.26 o -3 12 0 56.58 47.50 114.59 o -2 12 0 2.55 -1.11 17.92 o -1 12 0 3.51 0.90 12.72 o 0 12 0 440.11 450.44 28.19 o 1 12 0 28.87 33.01 26.65 o 2 12 0 48.44 41.14 29.27 o 3 12 0 61.14 49.50 15.03 o 4 12 0 558.11 525.40 32.54 o 5 12 0 5.74 11.39 10.22 o 6 12 0 16.03 6.78 11.85 o -2 13 0 3.36 4.31 16.42 o -1 13 0 224.40 237.59 26.02 o 0 13 0 2369.23 2347.07 58.12 o 1 13 0 24.98 20.68 13.62 o 2 13 0 79.77 80.23 15.32 o 3 13 0 660.32 687.50 43.51 o 4 13 0 658.37 639.69 29.40 o 5 13 0 296.73 310.80 23.49 o 6 13 0 45.05 34.41 17.30 o 0 14 0 21.52 15.60 19.07 o 1 14 0 156.06 142.06 17.78 o 2 14 0 35.73 26.30 33.71 o 3 14 0 12.58 11.28 12.74 o 4 14 0 6.27 4.29 5.29 o 5 14 0 1.20 4.05 5.08 o 2 15 0 85.40 74.75 15.45 o 3 15 0 405.34 376.79 33.85 o -5 -14 1 1047.23 1086.95 72.43 o -4 -14 1 100.49 92.92 15.86 o -3 -14 1 16.57 14.38 12.13 o -2 -14 1 130.27 133.13 19.00 o -1 -14 1 166.19 171.43 19.41 o 0 -14 1 331.59 327.69 30.45 o -6 -13 1 195.57 161.26 24.20 o -5 -13 1 151.60 123.45 18.26 o -4 -13 1 958.28 934.33 34.84 o -3 -13 1 64.36 51.07 41.74 o -2 -13 1 18.28 18.55 17.86 o -1 -13 1 5.10 6.15 9.71 o 0 -13 1 0.98 2.88 6.68 o 1 -13 1 250.57 222.94 28.15 o 2 -13 1 86.81 93.57 19.36 o -6 -12 1 512.15 506.24 34.14 o -5 -12 1 32.81 25.15 16.20 o -4 -12 1 1483.34 1531.54 65.02 o -3 -12 1 42.89 43.11 14.79 o -2 -12 1 1623.01 1596.09 73.04 o -1 -12 1 412.18 417.35 27.82 o 0 -12 1 647.17 654.70 32.29 o 1 -12 1 72.34 70.23 25.99 o 2 -12 1 454.09 503.48 54.27 o 3 -12 1 151.10 157.75 34.34 o -7 -11 1 147.39 157.13 34.48 o -6 -11 1 29.99 17.06 17.61 o -5 -11 1 20.96 25.08 14.32 o -4 -11 1 1.90 3.92 5.71 o -3 -11 1 485.12 444.05 34.35 o -2 -11 1 49.33 52.66 30.10 o -1 -11 1 749.16 734.65 31.36 o 0 -11 1 644.80 634.82 31.00 o 1 -11 1 15.66 14.21 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18.08 21.74 13.12 o -2 -8 1 332.90 277.76 22.10 o -1 -8 1 5407.33 5618.16 84.84 o 0 -8 1 2004.63 2004.46 49.91 o 1 -8 1 207.95 201.79 12.37 o 2 -8 1 15.81 21.25 9.95 o 3 -8 1 218.68 233.63 36.53 o 4 -8 1 369.19 355.66 51.60 o 5 -8 1 9.34 9.83 16.13 o -8 -7 1 263.20 274.22 51.54 o -7 -7 1 548.00 495.24 52.28 o -6 -7 1 36.57 38.22 51.29 o -5 -7 1 52.71 55.83 43.23 o -4 -7 1 1.04 1.25 8.87 o -3 -7 1 16.50 21.24 12.38 o -2 -7 1 533.34 520.52 26.26 o -1 -7 1 3178.29 3344.81 73.39 o 0 -7 1 182.16 172.38 9.20 o 1 -7 1 24.15 30.76 14.01 o 2 -7 1 150.67 149.33 8.55 o 3 -7 1 2336.62 2419.63 156.67 o 4 -7 1 107.53 116.60 32.68 o 5 -7 1 98.69 107.38 29.55 o 6 -7 1 447.62 396.72 65.50 o -8 -6 1 472.83 527.23 64.28 o -7 -6 1 21.42 23.21 35.71 o -6 -6 1 444.49 421.59 58.21 o -5 -6 1 6347.25 6402.52 137.74 o -4 -6 1 1812.59 1784.26 79.25 o -3 -6 1 313.02 297.94 22.14 o -2 -6 1 1176.66 1252.41 38.75 o -1 -6 1 2206.07 2220.46 47.81 o 0 -6 1 635.07 622.98 13.72 o 1 -6 1 672.11 668.88 14.32 o 2 -6 1 8.38 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1 137.22 128.64 18.55 o -6 1 1 494.46 524.42 46.15 o -5 1 1 975.08 971.45 39.20 o -4 1 1 2090.96 2079.07 85.65 o -3 1 1 50.78 48.46 6.62 o -2 1 1 6097.93 6083.77 42.00 o -1 1 1 10562.34 9891.56 101.81 o 0 1 1 251.94 227.07 4.60 o 1 1 1 1282.86 1221.25 17.89 o 2 1 1 5190.40 4918.84 49.62 o 3 1 1 5414.09 5408.88 74.75 o 4 1 1 1817.33 1791.70 32.15 o 5 1 1 1094.90 1069.55 50.23 o 6 1 1 979.97 960.61 50.44 o 7 1 1 159.78 178.60 20.64 o 8 1 1 110.37 96.51 18.58 o -7 2 1 3.63 5.46 12.19 o -6 2 1 292.50 275.40 25.06 o -5 2 1 503.82 520.09 23.36 o -4 2 1 478.53 489.76 21.88 o -3 2 1 172.53 174.54 11.44 o -2 2 1 87.76 76.02 5.76 o -1 2 1 174.27 173.39 6.14 o 0 2 1 4119.33 3764.84 66.98 o 1 2 1 938.88 836.23 49.85 o 2 2 1 1612.58 1506.96 40.79 o 3 2 1 1701.17 1748.24 42.81 o 4 2 1 179.39 183.17 13.29 o 5 2 1 380.39 368.63 30.53 o 6 2 1 61.66 57.44 17.74 o 7 2 1 837.54 826.39 48.79 o 8 2 1 38.20 37.12 53.31 o -7 3 1 34.56 37.03 46.28 o -6 3 1 399.66 405.66 28.63 o -5 3 1 3128.99 3001.96 87.19 o 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