#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181012 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209293.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_2209293_Fobs loop_ _publ_author_name 'Wen, Li-Rong' 'Qi, Wen-Ying' 'Zuo, Zheng-Quan' 'Li, Ming' _publ_section_title ; 5-Chloro-4-[(2-chlorobenzoylhydrazono)methyl]-3-methyl-1-phenyl-1H-pyrazole ; _journal_coeditor_code RZ2029 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2516 _journal_page_last o2517 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.199 _cell_angle_gamma 90.000 _cell_length_a 28.0114 _cell_length_b 6.1986 _cell_length_c 23.5353 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8399 _cod_data_source_file rz2029Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51115B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.61 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 77581.03 67322.39 1093.48 o 6 0 0 17642.07 17177.08 202.98 o 8 0 0 2333.69 2432.30 45.83 o 10 0 0 1499.53 1471.59 21.32 o 12 0 0 25858.02 27795.38 317.93 o 14 0 0 18212.76 18403.67 176.44 o 16 0 0 7007.80 6677.01 83.93 o 18 0 0 1213.03 1031.07 22.71 o 20 0 0 2721.58 2767.54 50.35 o 22 0 0 3020.30 2647.89 42.97 o 24 0 0 354.62 338.65 27.88 o 26 0 0 87.41 139.72 16.09 o 28 0 0 203.17 236.09 20.37 o 1 1 0 12094.82 11839.50 96.46 o 3 1 0 6057.89 5901.18 50.03 o 5 1 0 272.41 253.62 4.19 o 7 1 0 243.21 344.40 6.79 o 9 1 0 5708.18 5357.87 41.80 o 11 1 0 3000.19 2754.01 44.50 o 13 1 0 2.37 4.21 3.39 o 15 1 0 66.26 88.83 9.52 o 17 1 0 6178.32 6466.67 67.77 o 19 1 0 1796.26 1833.05 26.99 o 21 1 0 101.96 141.13 8.79 o 23 1 0 481.02 489.42 16.56 o 25 1 0 110.00 129.79 13.11 o 27 1 0 127.07 111.32 13.57 o 0 2 0 3773.24 3880.50 44.80 o 2 2 0 5317.81 4996.27 41.84 o 4 2 0 4958.52 4770.52 42.38 o 6 2 0 101.87 85.80 4.16 o 8 2 0 2995.02 3372.88 28.47 o 10 2 0 844.89 826.85 10.04 o 12 2 0 6398.68 6436.65 71.34 o 14 2 0 656.02 651.49 24.81 o 16 2 0 42.20 48.99 6.29 o 18 2 0 3261.96 3201.32 49.28 o 20 2 0 2.79 -11.29 11.36 o 22 2 0 11.71 22.73 27.73 o 24 2 0 82.23 112.52 14.91 o 26 2 0 203.45 171.85 18.72 o 28 2 0 74.51 59.82 19.61 o 1 3 0 4339.92 4138.43 30.38 o 3 3 0 8814.25 8875.57 68.09 o 5 3 0 17735.54 17965.36 151.31 o 7 3 0 267.54 363.86 8.99 o 9 3 0 774.91 681.13 20.71 o 11 3 0 625.98 555.42 11.28 o 13 3 0 704.00 663.04 12.69 o 15 3 0 362.40 299.36 11.62 o 17 3 0 12664.66 12646.32 128.62 o 19 3 0 1349.67 1354.56 30.92 o 21 3 0 157.45 136.18 15.32 o 23 3 0 20.54 29.52 15.79 o 25 3 0 107.06 105.36 18.39 o 0 4 0 3122.90 2665.42 30.82 o 2 4 0 358.65 291.69 10.11 o 4 4 0 173.32 220.31 10.93 o 6 4 0 2224.17 2317.54 29.37 o 8 4 0 349.07 354.18 24.01 o 10 4 0 71.04 79.46 7.98 o 12 4 0 224.38 220.97 11.12 o 14 4 0 246.02 262.01 11.03 o 16 4 0 1856.32 1774.09 29.25 o 18 4 0 754.63 735.72 25.11 o 20 4 0 10.42 8.42 14.45 o 22 4 0 327.24 322.92 24.16 o 24 4 0 1.43 -4.12 16.45 o 1 5 0 1687.53 1678.83 60.74 o 3 5 0 526.09 523.97 14.86 o 5 5 0 3.81 3.88 6.81 o 7 5 0 698.47 723.18 15.24 o 9 5 0 208.23 208.01 10.12 o 11 5 0 69.47 49.96 9.40 o 13 5 0 202.76 236.85 12.37 o 15 5 0 110.43 151.81 13.38 o 17 5 0 3.09 -0.62 12.28 o 19 5 0 15.24 3.87 16.20 o 21 5 0 321.90 379.20 24.55 o 0 6 0 930.72 1124.56 42.76 o 2 6 0 429.93 401.55 40.87 o 4 6 0 458.94 554.40 23.22 o 6 6 0 0.37 11.29 11.02 o 8 6 0 62.75 52.58 12.64 o 10 6 0 479.26 516.49 24.01 o 12 6 0 674.76 676.62 34.98 o 14 6 0 10.17 8.78 13.68 o 16 6 0 61.37 71.39 14.97 o 1 7 0 816.81 785.15 29.57 o 3 7 0 0.92 2.50 18.19 o 5 7 0 41.87 51.21 19.02 o 7 7 0 20.92 18.57 20.68 o 9 7 0 0.16 1.10 20.26 o -29 1 1 585.77 605.01 26.87 o -27 1 1 498.38 578.45 23.73 o -25 1 1 0.89 -8.40 10.88 o -23 1 1 171.58 162.24 9.88 o -21 1 1 3958.26 4134.36 44.83 o -19 1 1 2919.81 2848.74 42.24 o -17 1 1 77.68 89.07 6.16 o -15 1 1 1453.04 1426.68 14.97 o -13 1 1 4041.01 4151.40 34.08 o -11 1 1 12.64 25.77 3.09 o -9 1 1 11237.38 11642.80 87.37 o -7 1 1 36679.55 34971.49 256.82 o -5 1 1 6042.77 6232.10 67.03 o -3 1 1 1609.48 1617.19 15.22 o -1 1 1 5106.39 5232.51 44.30 o 1 1 1 6702.88 6621.46 55.62 o 3 1 1 906.62 1028.66 9.13 o 5 1 1 16766.45 15978.95 118.17 o 7 1 1 37874.06 35956.40 263.82 o 9 1 1 1956.93 1754.06 18.52 o 11 1 1 153.50 183.01 6.80 o 13 1 1 1289.93 1243.50 18.07 o 15 1 1 780.47 621.67 13.59 o 17 1 1 1862.82 1935.82 26.73 o 19 1 1 513.27 550.10 18.40 o 21 1 1 92.36 112.21 8.97 o 23 1 1 281.50 315.36 18.90 o 25 1 1 440.70 430.06 16.92 o 27 1 1 404.47 440.13 18.51 o -28 2 1 115.69 99.44 18.24 o -26 2 1 186.45 166.35 17.80 o -24 2 1 796.37 914.26 28.77 o -22 2 1 583.82 602.29 27.95 o -20 2 1 601.08 606.59 15.86 o -18 2 1 5849.43 5798.36 78.09 o -16 2 1 355.13 331.98 11.37 o -14 2 1 924.35 1007.16 17.46 o -12 2 1 5226.14 5703.03 45.63 o -10 2 1 14732.67 14507.54 109.61 o -8 2 1 88.40 65.66 4.09 o -6 2 1 403.81 484.90 10.63 o -4 2 1 10709.57 10522.92 89.11 o -2 2 1 24600.33 23166.24 154.73 o 0 2 1 197.08 151.50 3.28 o 2 2 1 4.58 16.21 2.66 o 4 2 1 17542.90 16867.49 140.72 o 6 2 1 2.11 18.05 10.89 o 8 2 1 820.05 854.83 11.48 o 10 2 1 5867.87 6100.92 48.15 o 12 2 1 2400.83 2128.69 29.87 o 14 2 1 460.51 423.48 14.64 o 16 2 1 1312.61 1267.48 26.14 o 18 2 1 146.28 159.15 13.55 o 20 2 1 392.32 424.55 18.39 o 22 2 1 2.66 -11.52 12.20 o 24 2 1 131.04 145.47 17.12 o 26 2 1 242.24 235.11 19.04 o -27 3 1 12.63 27.15 18.97 o -25 3 1 158.04 135.19 18.19 o -23 3 1 416.66 377.34 20.49 o -21 3 1 1.76 3.56 12.10 o -19 3 1 48.91 25.82 11.53 o -17 3 1 2665.85 2865.11 37.69 o -15 3 1 417.95 377.69 14.18 o -13 3 1 1428.91 1449.09 19.17 o -11 3 1 141.19 181.46 8.26 o -9 3 1 16.95 10.96 5.11 o -7 3 1 434.46 364.43 8.82 o -5 3 1 186.28 261.21 7.11 o -3 3 1 603.83 560.86 7.94 o -1 3 1 4.18 0.93 2.59 o 1 3 1 1833.18 1610.11 13.87 o 3 3 1 1419.20 1427.39 14.13 o 5 3 1 4250.33 4438.24 46.18 o 7 3 1 5489.20 5481.44 50.30 o 9 3 1 1795.31 1769.45 20.77 o 11 3 1 312.40 315.07 14.83 o 13 3 1 991.09 981.85 25.72 o 15 3 1 0.55 2.01 7.86 o 17 3 1 442.26 453.81 31.09 o 19 3 1 43.70 38.03 23.64 o 21 3 1 745.61 822.58 25.95 o 23 3 1 67.99 52.86 14.50 o 25 3 1 401.81 457.71 23.36 o -24 4 1 395.36 470.74 24.88 o -22 4 1 290.45 305.44 32.04 o -20 4 1 1.38 3.47 13.78 o -18 4 1 56.94 69.38 11.82 o -16 4 1 250.55 253.08 13.18 o -14 4 1 2031.20 2063.18 25.97 o -12 4 1 2720.58 2831.92 43.63 o -10 4 1 1533.18 1540.56 20.56 o -8 4 1 39.86 25.68 5.97 o -6 4 1 100.40 128.76 7.22 o -4 4 1 510.95 520.82 18.20 o -2 4 1 673.49 683.05 9.04 o 0 4 1 2643.99 2569.05 21.16 o 2 4 1 993.71 849.30 14.49 o 4 4 1 0.96 5.54 5.43 o 6 4 1 2897.97 2841.59 30.23 o 8 4 1 2606.96 2622.80 28.94 o 10 4 1 1011.75 1003.24 16.47 o 12 4 1 34.72 27.82 7.35 o 14 4 1 87.86 58.73 10.25 o 16 4 1 9.32 11.51 10.51 o 18 4 1 1384.32 1325.01 31.75 o 20 4 1 785.68 814.69 30.87 o 22 4 1 704.21 738.91 60.57 o -21 5 1 456.66 489.71 24.97 o -19 5 1 345.08 364.78 18.43 o -17 5 1 89.32 92.56 13.57 o -15 5 1 2.66 -5.22 11.11 o -13 5 1 213.90 206.07 12.75 o -11 5 1 662.81 600.12 15.02 o -9 5 1 583.00 548.05 15.69 o -7 5 1 1107.48 1089.31 17.98 o -5 5 1 1512.96 1550.76 21.15 o -3 5 1 77.73 82.90 9.23 o -1 5 1 28.32 19.69 9.77 o 1 5 1 2.18 0.47 8.12 o 3 5 1 827.17 822.39 17.72 o 5 5 1 354.74 382.74 11.28 o 7 5 1 806.48 814.19 18.26 o 9 5 1 1029.94 1016.42 25.72 o 11 5 1 35.80 34.94 9.24 o 13 5 1 8.53 2.68 10.57 o 15 5 1 93.73 97.09 12.97 o 17 5 1 120.98 130.29 14.82 o 19 5 1 72.40 79.71 17.80 o -16 6 1 6.19 12.99 14.54 o -14 6 1 40.10 27.48 12.17 o -12 6 1 50.36 50.31 11.41 o -10 6 1 23.11 19.69 12.26 o -8 6 1 44.31 41.69 12.16 o -6 6 1 0.03 -5.13 10.62 o -4 6 1 6.22 7.48 14.23 o -2 6 1 435.89 462.94 26.05 o 0 6 1 912.99 1051.52 29.71 o 2 6 1 121.90 115.73 15.99 o 4 6 1 786.93 762.67 26.88 o 6 6 1 77.25 87.84 16.74 o 8 6 1 686.12 699.38 20.39 o 10 6 1 1.11 -2.75 10.66 o 12 6 1 166.68 150.62 19.30 o 14 6 1 3.54 10.44 14.15 o 16 6 1 44.91 45.88 15.97 o -9 7 1 549.18 673.47 30.43 o -7 7 1 57.36 63.80 19.69 o -5 7 1 9.33 15.66 18.36 o -3 7 1 4.75 6.66 18.24 o -1 7 1 1.21 11.40 18.17 o 1 7 1 39.43 8.89 17.43 o 3 7 1 50.83 57.50 19.18 o 5 7 1 414.16 477.41 25.18 o 7 7 1 274.66 286.33 36.49 o -30 0 2 448.31 493.17 34.01 o -28 0 2 541.26 630.19 24.56 o -26 0 2 696.89 706.84 24.71 o -24 0 2 2.27 -3.20 11.94 o -22 0 2 739.87 703.78 21.76 o -20 0 2 932.52 1020.94 23.30 o -18 0 2 19.90 20.42 8.12 o -16 0 2 1252.36 1634.33 27.16 o -14 0 2 199.66 136.69 8.34 o -12 0 2 3920.36 4264.96 44.08 o -10 0 2 476.90 493.28 8.47 o -8 0 2 18605.95 18220.30 172.67 o -6 0 2 230.45 230.71 4.75 o -4 0 2 44726.77 38981.30 784.04 o -2 0 2 27.39 18.10 2.34 o 2 0 2 126.94 136.17 5.84 o 4 0 2 37039.05 35566.02 576.80 o 6 0 2 1.89 -5.84 4.67 o 8 0 2 81492.50 75602.13 1224.69 o 10 0 2 9379.58 9485.17 161.28 o 12 0 2 6346.33 7213.85 126.39 o 14 0 2 578.83 657.52 22.62 o 16 0 2 88.66 47.14 11.97 o 18 0 2 1313.41 1173.17 55.10 o 20 0 2 2282.45 2011.11 78.16 o 22 0 2 672.77 631.07 23.11 o 24 0 2 2488.53 2387.75 109.76 o 26 0 2 330.53 289.73 20.13 o -29 1 2 20.96 14.08 17.74 o -27 1 2 54.51 45.38 21.97 o -25 1 2 225.62 238.03 13.46 o -23 1 2 1.09 11.03 7.96 o -21 1 2 103.26 116.75 8.53 o -19 1 2 15.34 3.94 6.17 o -17 1 2 93.27 83.85 5.49 o -15 1 2 101.73 74.28 4.06 o -13 1 2 2593.87 2437.16 19.62 o -11 1 2 19695.39 20391.20 151.42 o -9 1 2 15513.88 15990.70 118.95 o -7 1 2 15.39 3.69 1.98 o -5 1 2 15284.33 14776.81 142.27 o -3 1 2 35.92 63.71 2.98 o -1 1 2 3145.85 3086.82 21.63 o 1 1 2 25325.05 24236.52 247.45 o 3 1 2 14997.18 14751.98 275.03 o 5 1 2 7842.91 7118.37 53.86 o 7 1 2 7972.82 7997.80 60.71 o 9 1 2 3065.09 3253.17 26.65 o 11 1 2 3358.95 3718.84 34.49 o 13 1 2 364.20 406.62 10.49 o 15 1 2 32.45 31.72 6.16 o 17 1 2 57.67 106.93 8.66 o 19 1 2 4.06 2.10 8.23 o 21 1 2 10.77 7.32 7.76 o 23 1 2 33.13 19.29 10.79 o 25 1 2 0.08 7.09 11.26 o 27 1 2 54.80 74.25 18.88 o -28 2 2 521.52 581.36 26.35 o -26 2 2 0.19 -5.54 16.42 o -24 2 2 411.64 370.68 25.54 o -22 2 2 137.08 120.00 22.18 o -20 2 2 291.71 233.27 14.42 o -18 2 2 858.62 788.24 13.98 o -16 2 2 2728.08 2725.68 27.22 o -14 2 2 1253.41 1400.12 16.17 o -12 2 2 37.49 57.63 4.58 o -10 2 2 324.19 374.29 11.35 o -8 2 2 76.01 92.64 7.33 o -6 2 2 2450.80 2457.05 27.60 o -4 2 2 5339.54 5435.71 55.97 o -2 2 2 4639.46 4586.42 35.86 o 0 2 2 1772.23 1655.78 14.52 o 2 2 2 297.78 274.40 4.96 o 4 2 2 85.37 56.32 3.62 o 6 2 2 1111.75 1050.13 10.93 o 8 2 2 3412.66 3523.09 29.28 o 10 2 2 1681.89 1822.26 24.36 o 12 2 2 3322.77 3506.38 29.94 o 14 2 2 1664.29 1637.29 19.77 o 16 2 2 1332.07 1338.64 35.83 o 18 2 2 20.86 32.31 10.20 o 20 2 2 31.75 41.14 11.35 o 22 2 2 125.06 111.67 15.87 o 24 2 2 83.73 108.73 17.55 o 26 2 2 311.06 381.43 47.58 o -27 3 2 282.45 276.85 27.29 o -25 3 2 797.68 781.40 28.36 o -23 3 2 238.04 235.59 18.64 o -21 3 2 717.04 672.57 23.89 o -19 3 2 1258.43 1351.29 23.95 o -17 3 2 319.82 247.82 15.45 o -15 3 2 259.44 302.34 9.51 o -13 3 2 352.11 364.89 15.02 o -11 3 2 3131.41 2984.84 30.80 o -9 3 2 6403.10 6538.37 59.30 o -7 3 2 121.08 166.36 6.37 o -5 3 2 300.37 323.92 8.27 o -3 3 2 3448.85 3729.85 27.72 o -1 3 2 620.82 628.91 7.56 o 1 3 2 421.31 421.81 7.12 o 3 3 2 1824.92 2201.43 19.88 o 5 3 2 1894.64 1888.88 20.80 o 7 3 2 4958.67 5044.50 40.96 o 9 3 2 535.58 483.21 10.48 o 11 3 2 620.54 658.63 12.76 o 13 3 2 1460.60 1367.77 21.98 o 15 3 2 1354.61 1274.21 22.35 o 17 3 2 1558.35 1464.95 31.18 o 19 3 2 313.17 347.36 17.52 o 21 3 2 6.67 -2.01 12.53 o 23 3 2 274.63 252.72 19.62 o 25 3 2 356.83 421.09 23.16 o -24 4 2 395.20 373.43 22.50 o -22 4 2 12.65 9.70 15.06 o -20 4 2 8.11 -7.41 12.25 o -18 4 2 775.30 748.10 32.08 o -16 4 2 39.84 28.72 8.10 o -14 4 2 1642.30 1599.14 43.73 o -12 4 2 2799.94 2823.64 31.39 o -10 4 2 0.69 6.34 5.89 o -8 4 2 130.94 134.01 8.20 o -6 4 2 334.63 288.21 16.68 o -4 4 2 56.85 57.36 5.64 o -2 4 2 2228.46 2357.89 19.78 o 0 4 2 26.04 17.46 4.17 o 2 4 2 2591.70 2589.46 27.36 o 4 4 2 603.09 593.56 11.90 o 6 4 2 68.20 75.56 6.71 o 8 4 2 1304.89 1271.48 18.08 o 10 4 2 14.96 12.17 6.89 o 12 4 2 657.98 690.41 14.83 o 14 4 2 134.80 136.69 11.33 o 16 4 2 408.46 397.17 24.43 o 18 4 2 18.87 -2.56 12.82 o 20 4 2 40.97 27.98 15.36 o 22 4 2 2.28 -12.70 16.62 o -21 5 2 92.13 113.20 17.87 o -19 5 2 128.51 127.17 17.42 o -17 5 2 86.45 79.37 12.10 o -15 5 2 391.45 398.39 13.83 o -13 5 2 444.32 454.58 15.74 o -11 5 2 239.89 223.17 10.56 o -9 5 2 870.90 875.50 19.91 o -7 5 2 18.28 12.00 7.45 o -5 5 2 1606.73 1688.53 22.26 o -3 5 2 330.73 332.77 12.09 o -1 5 2 465.26 488.70 14.43 o 1 5 2 547.26 559.75 15.18 o 3 5 2 14.51 15.56 7.33 o 5 5 2 477.95 455.07 16.65 o 7 5 2 379.90 405.90 12.11 o 9 5 2 1538.97 1532.23 52.98 o 11 5 2 123.22 133.59 10.43 o 13 5 2 21.03 2.13 10.63 o 15 5 2 135.43 168.90 14.89 o 17 5 2 242.99 205.24 20.94 o 19 5 2 61.33 34.95 17.18 o -16 6 2 4.21 4.03 13.28 o -14 6 2 6.45 5.03 11.24 o -12 6 2 668.73 612.67 31.76 o -10 6 2 539.57 525.15 18.27 o -8 6 2 61.17 53.92 12.37 o -6 6 2 210.78 201.45 19.27 o -4 6 2 146.41 136.96 16.10 o -2 6 2 4.61 5.95 14.52 o 0 6 2 286.30 282.11 36.56 o 2 6 2 99.92 96.39 16.35 o 4 6 2 0.40 -7.99 15.82 o 6 6 2 122.86 128.63 18.46 o 8 6 2 24.02 12.76 11.83 o 10 6 2 30.47 19.57 11.35 o 12 6 2 0.32 -7.78 13.64 o 14 6 2 78.37 77.49 15.45 o -9 7 2 93.62 76.15 21.05 o -7 7 2 8.52 8.63 18.99 o -5 7 2 10.82 5.97 17.91 o -3 7 2 198.25 204.76 21.20 o -1 7 2 110.37 139.01 20.72 o 1 7 2 284.36 304.02 36.71 o 3 7 2 0.30 -10.52 17.78 o 5 7 2 52.26 71.22 21.09 o 7 7 2 39.53 41.65 19.95 o -29 1 3 136.84 97.44 18.88 o -27 1 3 80.08 98.21 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