#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/42/2224274.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_2224274_Fobs loop_ _publ_author_name 'Cong, Yunbo' 'Yang, Huibin' 'Yu, Haibo' 'Li, Bin' _publ_section_title ; (E)-2-[(4-Chloro-1,3-dimethyl-1H-pyrazol-5-yl)methyleneamino]benzamide ; _journal_coeditor_code HB5252 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3263 _journal_volume 65 _journal_year 2009 _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 96.005 _cell_angle_gamma 90.000 _cell_length_a 22.0459 _cell_length_b 8.6785 _cell_length_c 14.1137 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file hb5252Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091011B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.92 _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 2 0 0 24.90 27.83 1.75 o 4 0 0 29371.41 33835.09 666.21 o 6 0 0 41.76 80.29 5.79 o 8 0 0 16944.93 18192.50 204.52 o 10 0 0 15902.55 17556.21 197.83 o 12 0 0 2076.87 2011.24 25.21 o 14 0 0 1615.29 1653.75 21.67 o 16 0 0 259.39 295.95 6.40 o 18 0 0 573.56 579.03 10.34 o 20 0 0 6.64 16.54 3.55 o 22 0 0 308.20 309.65 10.17 o 24 0 0 0.59 3.79 4.95 o 26 0 0 0.34 -1.26 4.76 o 1 1 0 74.21 89.95 3.49 o 3 1 0 170.25 198.37 3.10 o 5 1 0 919.73 1006.00 10.94 o 7 1 0 3128.80 2978.49 27.21 o 9 1 0 3453.05 3446.41 31.64 o 11 1 0 5.53 25.50 1.79 o 13 1 0 2012.18 1961.75 19.51 o 15 1 0 65.73 70.24 2.52 o 17 1 0 71.41 83.01 3.53 o 19 1 0 1202.71 1137.40 13.56 o 21 1 0 254.90 245.93 7.78 o 23 1 0 596.81 678.88 12.83 o 25 1 0 19.15 24.43 6.56 o 0 2 0 38.77 59.71 2.82 o 2 2 0 4038.33 4095.06 40.22 o 4 2 0 12799.29 12554.30 191.26 o 6 2 0 1682.17 1595.80 16.91 o 8 2 0 7733.41 8036.32 79.02 o 10 2 0 860.29 800.67 9.75 o 12 2 0 8411.88 8937.72 88.36 o 14 2 0 367.50 330.43 5.67 o 16 2 0 177.77 171.63 4.96 o 18 2 0 1934.42 1932.51 25.89 o 20 2 0 1790.25 1654.21 23.38 o 22 2 0 212.42 265.87 11.63 o 24 2 0 130.94 118.45 6.63 o 1 3 0 7392.41 7306.27 71.21 o 3 3 0 802.81 804.31 9.48 o 5 3 0 145.98 149.12 4.25 o 7 3 0 761.19 826.33 9.90 o 9 3 0 4185.58 4009.67 40.92 o 11 3 0 3211.56 2972.51 31.23 o 13 3 0 423.45 383.51 6.15 o 15 3 0 2391.39 2420.32 30.73 o 17 3 0 11.81 16.38 3.14 o 19 3 0 2001.01 1865.57 45.19 o 21 3 0 13.53 21.01 7.97 o 23 3 0 28.86 11.23 3.84 o 0 4 0 1.79 0.62 1.10 o 2 4 0 9241.43 9221.10 89.93 o 4 4 0 434.55 396.33 5.95 o 6 4 0 762.19 764.62 9.72 o 8 4 0 218.86 245.39 4.49 o 10 4 0 6653.10 6865.45 68.62 o 12 4 0 1544.14 1424.99 16.74 o 14 4 0 444.34 478.82 8.95 o 16 4 0 63.54 43.46 4.51 o 18 4 0 320.68 350.71 10.46 o 20 4 0 121.41 117.11 7.05 o 22 4 0 510.88 508.98 13.84 o 24 4 0 24.54 31.51 13.77 o 1 5 0 15702.66 16084.58 174.03 o 3 5 0 1077.65 1096.16 13.39 o 5 5 0 2931.89 3073.47 32.39 o 7 5 0 1279.31 1325.84 15.74 o 9 5 0 3900.13 3546.22 37.11 o 11 5 0 1616.83 1531.55 20.93 o 13 5 0 1150.96 1080.99 21.13 o 15 5 0 1312.26 1244.57 24.08 o 17 5 0 283.35 287.24 37.55 o 19 5 0 215.51 248.12 12.21 o 21 5 0 199.10 219.01 9.15 o 0 6 0 868.58 795.27 15.48 o 2 6 0 759.27 696.25 9.97 o 4 6 0 395.01 393.43 6.82 o 6 6 0 1232.69 1240.89 15.43 o 8 6 0 802.55 758.52 10.72 o 10 6 0 3028.29 2796.92 44.87 o 12 6 0 86.64 89.03 5.74 o 14 6 0 146.01 183.99 8.13 o 16 6 0 122.42 125.11 7.16 o 18 6 0 152.84 139.75 12.98 o 20 6 0 237.09 231.53 9.51 o 1 7 0 2231.06 2044.42 23.76 o 3 7 0 4708.73 4564.39 47.84 o 5 7 0 159.61 160.13 4.61 o 7 7 0 229.22 206.88 8.02 o 9 7 0 1372.09 1387.60 26.18 o 11 7 0 594.87 586.38 16.46 o 13 7 0 1104.33 1029.20 21.84 o 15 7 0 22.06 18.25 3.98 o 17 7 0 88.03 90.90 6.77 o 19 7 0 26.73 33.06 5.10 o 0 8 0 639.24 651.46 15.30 o 2 8 0 18.82 24.71 2.58 o 4 8 0 331.91 315.72 8.16 o 6 8 0 13.15 17.78 3.55 o 8 8 0 376.74 398.77 11.96 o 10 8 0 417.83 465.57 25.55 o 12 8 0 361.42 369.60 23.03 o 14 8 0 95.45 75.83 8.33 o 16 8 0 121.20 141.51 11.01 o 1 9 0 842.74 901.91 15.90 o 3 9 0 266.06 303.34 10.46 o 5 9 0 90.40 75.84 6.00 o 7 9 0 17.07 20.60 4.36 o 9 9 0 894.42 866.69 30.63 o 11 9 0 828.48 889.45 21.11 o 0 10 0 1179.99 1297.66 36.90 o 2 10 0 627.68 650.78 23.60 o 4 10 0 27.33 20.65 6.46 o 6 10 0 21.74 21.38 5.73 o -25 1 1 7.51 9.79 3.94 o -23 1 1 0.01 -0.75 2.30 o -21 1 1 913.42 841.34 14.29 o -19 1 1 502.40 492.84 8.36 o -17 1 1 1146.13 1088.82 13.94 o -15 1 1 816.09 824.76 10.85 o -13 1 1 14.24 14.40 1.42 o -11 1 1 3677.30 4469.48 45.16 o -9 1 1 5325.85 5706.82 56.67 o -7 1 1 417.85 416.31 6.32 o -5 1 1 2814.73 2714.34 31.20 o -3 1 1 4807.49 5126.80 61.81 o -1 1 1 33143.46 31417.18 431.40 o 1 1 1 505.26 543.66 8.43 o 3 1 1 10071.03 10268.40 100.46 o 5 1 1 3381.24 3252.51 29.35 o 7 1 1 55.59 57.17 1.73 o 9 1 1 3979.64 4311.94 39.19 o 11 1 1 5658.87 6424.23 57.77 o 13 1 1 10.58 8.45 1.43 o 15 1 1 711.49 603.77 7.91 o 17 1 1 91.27 119.49 3.41 o 19 1 1 1295.08 1270.60 14.78 o 21 1 1 26.09 28.60 3.58 o 23 1 1 6.74 6.94 3.27 o 25 1 1 40.41 50.72 8.16 o -24 2 1 0.88 1.56 3.33 o -22 2 1 706.72 669.27 12.60 o -20 2 1 339.82 298.39 7.55 o -18 2 1 4085.04 3962.89 48.23 o -16 2 1 1356.63 1363.34 28.51 o -14 2 1 3.34 7.87 1.35 o -12 2 1 4073.87 4378.80 44.65 o -10 2 1 98.50 112.76 3.24 o -8 2 1 156.56 258.20 4.03 o -6 2 1 414.34 542.72 7.86 o -4 2 1 1722.67 1845.34 19.07 o -2 2 1 6.94 19.51 0.92 o 0 2 1 1597.44 1436.21 14.89 o 2 2 1 2911.74 2561.15 29.68 o 4 2 1 1638.45 1546.90 16.46 o 6 2 1 5177.20 5338.21 47.90 o 8 2 1 4285.46 4568.15 41.47 o 10 2 1 17.66 13.69 1.42 o 12 2 1 1770.74 1886.43 18.83 o 14 2 1 682.79 623.88 8.00 o 16 2 1 77.43 78.02 3.08 o 18 2 1 15.25 29.27 2.44 o 20 2 1 26.00 25.47 3.86 o 22 2 1 417.91 360.29 17.88 o 24 2 1 123.25 137.52 7.22 o -25 3 1 0.00 1.17 3.47 o -23 3 1 34.15 14.75 3.74 o -21 3 1 9.18 9.49 3.30 o -19 3 1 36.80 43.03 3.40 o -17 3 1 2053.26 2197.16 28.78 o -15 3 1 170.12 146.68 4.58 o -13 3 1 0.73 1.28 1.66 o -11 3 1 229.28 221.68 4.75 o -9 3 1 2004.41 1840.71 19.92 o -7 3 1 799.98 842.30 8.98 o -5 3 1 1703.40 1751.24 18.76 o -3 3 1 4635.90 4450.70 44.25 o -1 3 1 13467.71 13567.32 130.50 o 1 3 1 4617.90 4458.69 44.22 o 3 3 1 255.18 269.01 5.46 o 5 3 1 308.22 315.72 4.77 o 7 3 1 4646.52 4595.04 45.71 o 9 3 1 541.85 672.77 7.63 o 11 3 1 1.23 4.31 1.77 o 13 3 1 394.38 356.06 5.92 o 15 3 1 23.98 36.63 2.21 o 17 3 1 73.63 62.14 4.72 o 19 3 1 1.80 5.32 3.07 o 21 3 1 361.59 363.37 10.77 o 23 3 1 36.24 38.81 4.73 o -24 4 1 74.24 74.88 6.02 o -22 4 1 190.67 192.43 8.37 o -20 4 1 31.12 28.32 4.13 o -18 4 1 332.92 294.56 9.60 o -16 4 1 2188.20 2097.10 27.81 o -14 4 1 1538.24 1518.19 20.96 o -12 4 1 107.35 112.00 3.39 o -10 4 1 1183.52 1258.13 14.95 o -8 4 1 4.09 12.14 1.91 o -6 4 1 4632.84 5330.85 53.36 o -4 4 1 144.64 136.52 3.26 o -2 4 1 187.10 207.67 5.35 o 0 4 1 2303.25 2438.47 25.61 o 2 4 1 556.87 632.34 8.26 o 4 4 1 4802.20 5214.79 51.97 o 6 4 1 79.42 73.16 2.45 o 8 4 1 1106.82 1120.42 13.14 o 10 4 1 338.26 425.44 5.76 o 12 4 1 272.11 273.41 6.01 o 14 4 1 573.55 668.78 19.82 o 16 4 1 17.50 34.05 6.39 o 18 4 1 671.15 609.58 14.80 o 20 4 1 145.76 123.86 6.69 o 22 4 1 239.21 272.53 9.93 o -21 5 1 81.04 85.40 7.17 o -19 5 1 242.29 210.75 11.24 o -17 5 1 236.80 236.70 11.92 o -15 5 1 2293.94 2268.98 52.31 o -13 5 1 91.06 103.04 4.28 o -11 5 1 65.45 64.74 3.11 o -9 5 1 197.53 197.54 10.28 o -7 5 1 25.38 30.46 2.02 o -5 5 1 1556.66 1689.57 19.23 o -3 5 1 1621.35 1828.00 20.49 o -1 5 1 154.31 103.23 3.19 o 1 5 1 2112.62 2411.42 25.98 o 3 5 1 135.94 138.68 3.46 o 5 5 1 2345.23 2404.29 25.92 o 7 5 1 113.19 152.60 3.67 o 9 5 1 154.11 123.19 11.11 o 11 5 1 23.59 43.49 9.25 o 13 5 1 1.14 3.92 2.69 o 15 5 1 217.75 266.21 9.35 o 17 5 1 271.18 279.21 9.69 o 19 5 1 23.95 33.45 4.55 o 21 5 1 27.51 28.74 4.57 o -20 6 1 4.96 2.13 3.59 o -18 6 1 0.19 0.84 3.55 o -16 6 1 207.66 175.77 7.90 o -14 6 1 105.41 95.25 6.12 o -12 6 1 12.86 21.23 4.98 o -10 6 1 926.88 917.57 12.57 o -8 6 1 20.05 26.45 2.17 o -6 6 1 1.09 2.21 1.34 o -4 6 1 65.63 65.14 2.91 o -2 6 1 912.37 980.52 12.81 o 0 6 1 41.73 42.50 2.78 o 2 6 1 119.77 85.18 3.03 o 4 6 1 842.30 926.25 12.23 o 6 6 1 490.02 440.60 7.28 o 8 6 1 33.29 52.06 7.72 o 10 6 1 17.24 21.07 5.22 o 12 6 1 854.14 863.58 22.49 o 14 6 1 3730.16 3552.81 56.44 o 16 6 1 1093.03 1090.37 22.81 o 18 6 1 194.70 175.03 8.11 o 20 6 1 46.56 57.03 5.84 o -19 7 1 66.16 80.61 10.40 o -17 7 1 153.11 151.33 8.99 o -15 7 1 0.39 -3.96 2.64 o -13 7 1 113.97 113.05 6.80 o -11 7 1 0.00 5.51 4.44 o -9 7 1 138.58 136.71 6.62 o -7 7 1 820.07 762.31 11.38 o -5 7 1 51.42 73.39 3.42 o -3 7 1 298.59 289.68 6.21 o -1 7 1 979.07 971.97 13.30 o 1 7 1 430.72 459.62 8.05 o 3 7 1 2556.63 2634.72 34.71 o 5 7 1 157.31 166.45 9.48 o 7 7 1 2783.59 2652.99 69.93 o 9 7 1 270.68 233.52 10.63 o 11 7 1 408.08 375.46 13.25 o 13 7 1 33.14 39.81 4.89 o 15 7 1 197.47 178.92 8.46 o 17 7 1 258.91 253.22 10.33 o -16 8 1 168.02 179.78 8.87 o -14 8 1 98.53 84.35 6.64 o -12 8 1 124.49 126.08 7.29 o -10 8 1 427.79 451.95 14.52 o -8 8 1 404.94 366.56 11.22 o -6 8 1 73.77 92.86 4.76 o -4 8 1 252.79 242.96 6.07 o -2 8 1 6.45 9.13 2.15 o 0 8 1 356.15 363.96 7.43 o 2 8 1 1463.71 1434.49 21.57 o 4 8 1 55.37 65.72 5.36 o 6 8 1 539.10 546.23 14.43 o 8 8 1 417.68 381.11 12.23 o 10 8 1 59.92 48.37 5.22 o 12 8 1 13.74 11.99 3.79 o 14 8 1 64.04 62.28 22.16 o 16 8 1 26.12 22.70 4.62 o -11 9 1 1.23 7.82 3.81 o -9 9 1 8.77 6.85 3.84 o -7 9 1 51.92 48.44 5.22 o -5 9 1 100.30 116.78 7.02 o -3 9 1 35.72 35.73 3.83 o -1 9 1 433.08 462.49 10.54 o 1 9 1 196.17 204.62 8.60 o 3 9 1 170.30 157.70 7.84 o 5 9 1 9.55 12.16 5.32 o 7 9 1 33.12 47.00 5.41 o 9 9 1 294.67 249.12 11.44 o 11 9 1 40.31 47.78 5.67 o -6 10 1 3.92 8.45 5.54 o -4 10 1 2.69 -2.19 4.81 o -2 10 1 81.60 110.40 9.91 o 0 10 1 103.01 110.81 10.40 o 2 10 1 310.66 305.08 15.96 o 4 10 1 49.11 63.03 9.74 o 6 10 1 85.40 82.23 7.05 o -26 0 2 32.34 25.50 6.90 o -24 0 2 96.12 111.97 9.48 o -22 0 2 0.13 -1.75 4.18 o -20 0 2 238.10 212.01 11.09 o -18 0 2 909.35 1089.97 28.93 o -16 0 2 4060.41 4138.15 85.91 o -14 0 2 13989.76 15887.06 305.53 o -12 0 2 583.11 626.75 88.03 o -10 0 2 8224.21 8810.47 242.18 o -8 0 2 18306.49 19624.41 926.86 o -6 0 2 22204.88 24762.03 468.67 o -4 0 2 17533.98 19088.83 362.92 o -2 0 2 18865.57 18686.55 355.25 o 0 0 2 2623.61 2597.16 52.35 o 2 0 2 1690.82 1616.84 23.60 o 4 0 2 45316.82 44095.98 719.18 o 6 0 2 24993.49 25187.17 419.90 o 8 0 2 1491.86 1435.04 17.99 o 10 0 2 516.22 500.14 7.75 o 12 0 2 10840.80 11581.51 131.86 o 14 0 2 5933.24 5960.75 77.01 o 16 0 2 5145.04 5490.68 65.10 o 18 0 2 931.72 980.59 21.72 o 20 0 2 58.35 48.15 4.74 o 22 0 2 138.58 111.67 6.47 o 24 0 2 100.15 105.12 10.01 o -25 1 2 176.11 152.73 9.19 o -23 1 2 0.10 0.10 2.78 o -21 1 2 745.96 712.43 12.90 o -19 1 2 104.22 96.10 4.89 o -17 1 2 321.07 289.49 6.63 o -15 1 2 636.71 580.47 8.43 o -13 1 2 317.09 243.56 4.54 o -11 1 2 1554.45 1685.07 18.43 o -9 1 2 1403.86 1387.47 15.19 o -7 1 2 6327.88 6693.61 75.10 o -5 1 2 10269.93 10828.84 119.86 o -3 1 2 8542.43 9059.38 100.29 o -1 1 2 11421.35 11639.02 205.26 o 1 1 2 2249.10 2348.65 27.68 o 3 1 2 3.93 8.21 0.89 o 5 1 2 1073.77 942.18 9.41 o 7 1 2 8007.00 8241.38 72.91 o 9 1 2 2690.75 2860.18 24.15 o 11 1 2 228.32 276.11 3.71 o 13 1 2 102.53 90.50 2.39 o 15 1 2 0.51 3.96 1.29 o 17 1 2 3110.75 2995.78 29.43 o 19 1 2 1142.17 1160.54 13.77 o 21 1 2 91.27 95.13 4.02 o 23 1 2 361.14 342.84 9.29 o 25 1 2 65.13 64.00 7.09 o -24 2 2 322.25 351.23 9.79 o -22 2 2 31.48 35.12 3.38 o -20 2 2 19.03 12.43 2.74 o -18 2 2 2312.11 2381.41 30.97 o -16 2 2 272.47 259.91 6.13 o -14 2 2 4430.50 4284.25 44.19 o -12 2 2 51.72 32.37 2.20 o -10 2 2 258.08 321.79 4.92 o -8 2 2 2927.28 2731.55 27.98 o -6 2 2 7584.44 7205.95 94.59 o -4 2 2 11929.07 11579.56 111.49 o -2 2 2 18031.83 17650.61 168.97 o 0 2 2 9387.50 9321.28 81.32 o 2 2 2 21.88 31.94 1.94 o 4 2 2 25675.77 25133.83 348.88 o 6 2 2 3041.30 2712.17 27.98 o 8 2 2 5483.94 5881.62 52.90 o 10 2 2 31.47 24.70 2.01 o 12 2 2 89.59 62.44 2.82 o 14 2 2 3429.77 3313.34 31.68 o 16 2 2 155.41 155.85 3.73 o 18 2 2 3322.48 3345.48 37.17 o 20 2 2 5.90 2.17 2.05 o 22 2 2 72.46 81.00 4.98 o 24 2 2 194.41 240.76 14.59 o -25 3 2 200.40 230.56 9.43 o -23 3 2 441.17 502.51 15.76 o -21 3 2 15.90 23.99 3.02 o -19 3 2 504.56 496.57 11.09 o -17 3 2 384.82 359.10 11.22 o -15 3 2 1138.51 1176.14 16.99 o -13 3 2 1683.20 1636.44 21.74 o -11 3 2 4055.59 4011.29 47.47 o -9 3 2 3.45 5.84 1.21 o -7 3 2 123.32 192.16 3.74 o -5 3 2 3630.15 3378.37 34.35 o -3 3 2 25307.75 26091.18 249.29 o -1 3 2 497.05 403.59 5.54 o 1 3 2 4369.08 4089.85 40.69 o 3 3 2 4679.28 4924.19 55.70 o 5 3 2 15058.61 15479.51 134.61 o 7 3 2 1165.09 1611.11 15.70 o 9 3 2 206.16 229.07 3.29 o 11 3 2 562.36 571.39 7.30 o 13 3 2 4516.86 4366.03 46.52 o 15 3 2 261.02 261.91 5.65 o 17 3 2 183.36 179.05 4.93 o 19 3 2 614.76 609.17 17.20 o 21 3 2 72.92 67.51 10.59 o 23 3 2 328.89 358.72 11.05 o -24 4 2 39.20 45.24 5.81 o -22 4 2 0.29 4.83 3.74 o -20 4 2 10.75 27.00 5.22 o -18 4 2 268.38 252.39 6.82 o -16 4 2 2919.54 2904.35 36.85 o -14 4 2 28.99 48.67 4.53 o -12 4 2 1034.99 1024.48 13.13 o -10 4 2 171.54 174.64 4.07 o -8 4 2 6.24 1.69 1.04 o -6 4 2 13657.66 14029.52 135.83 o -4 4 2 78.18 178.55 3.73 o -2 4 2 2860.80 2740.45 28.57 o 0 4 2 219.09 216.91 4.00 o 2 4 2 3131.42 2946.87 41.72 o 4 4 2 678.32 533.03 7.19 o 6 4 2 4321.48 4557.97 52.33 o 8 4 2 1845.52 1708.96 18.73 o 10 4 2 561.32 613.74 10.54 o 12 4 2 24.38 35.53 2.65 o 14 4 2 407.19 470.04 9.85 o 16 4 2 2111.60 1977.80 33.86 o 18 4 2 52.38 49.94 4.68 o 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