#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216590.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_2216590_Fobs loop_ _publ_author_name 'Xie, De-Ming' 'Shu, Zhan' 'Shen, Liang' 'Ding, Zhe-Wu' 'Jin, Zhi-Min' _publ_section_title ; (E)-1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(dimethylamino)methyleneamino]-1H-pyrazole-4-carboxylic acid ; _journal_coeditor_code IS2225 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4562 _journal_volume 63 _journal_year 2007 _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 95.626 _cell_angle_gamma 90.000 _cell_length_a 16.4987 _cell_length_b 17.5642 _cell_length_c 11.8035 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file is2225Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZP93m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 490.43 _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 1259.76 1147.55 23.21 o 4 0 0 27187.70 28375.33 403.34 o 6 0 0 34360.64 38261.52 545.12 o 8 0 0 5599.48 5970.19 103.89 o 10 0 0 7974.53 8193.39 140.18 o 12 0 0 435.88 335.99 23.81 o 14 0 0 91.48 91.21 16.88 o 16 0 0 46.04 101.43 24.80 o 1 1 0 1405.73 1368.00 32.94 o 3 1 0 13603.82 15724.19 159.93 o 5 1 0 5415.85 5598.79 64.32 o 7 1 0 903.09 938.50 19.27 o 9 1 0 8075.33 8498.45 100.51 o 11 1 0 41.38 65.91 9.14 o 13 1 0 524.25 461.95 21.43 o 15 1 0 251.13 316.96 21.38 o 17 1 0 13.05 26.98 21.55 o 0 2 0 10383.30 12104.61 213.68 o 2 2 0 8911.70 9723.21 145.37 o 4 2 0 681.03 550.57 12.56 o 6 2 0 30.75 22.73 4.68 o 8 2 0 1841.61 1778.80 30.40 o 10 2 0 124.74 159.52 11.23 o 12 2 0 432.28 371.45 17.57 o 14 2 0 20.43 17.31 10.21 o 16 2 0 62.55 111.05 52.20 o 18 2 0 30.50 61.17 28.48 o 1 3 0 6714.42 6681.28 77.45 o 3 3 0 42105.33 45290.71 977.87 o 5 3 0 720.38 856.23 22.43 o 7 3 0 17899.31 18504.70 195.26 o 9 3 0 42.85 44.56 6.99 o 11 3 0 320.91 294.26 20.31 o 13 3 0 899.38 1002.22 30.25 o 15 3 0 12.93 15.14 12.77 o 17 3 0 544.37 575.01 79.13 o 19 3 0 8.79 56.30 53.16 o 0 4 0 240525.05 233993.83 5931.24 o 2 4 0 11077.57 11429.02 161.10 o 4 4 0 1233.84 1232.34 26.75 o 6 4 0 436.63 379.06 18.91 o 8 4 0 6380.06 6847.43 106.83 o 10 4 0 199.07 229.89 13.00 o 12 4 0 468.08 385.80 17.86 o 14 4 0 18.83 68.61 25.71 o 16 4 0 9.17 33.19 19.05 o 18 4 0 88.64 117.83 33.08 o 1 5 0 37100.69 40007.01 478.04 o 3 5 0 44350.96 45295.71 490.83 o 5 5 0 8897.04 8728.80 122.73 o 7 5 0 1864.48 1618.99 32.64 o 9 5 0 2043.76 2035.26 40.15 o 11 5 0 2799.20 2820.28 54.59 o 13 5 0 368.37 310.75 29.62 o 15 5 0 98.69 103.85 23.01 o 17 5 0 0.94 25.18 20.63 o 0 6 0 843.64 712.65 26.18 o 2 6 0 11507.61 12666.54 164.33 o 4 6 0 1675.15 1993.35 38.22 o 6 6 0 24.59 20.76 7.10 o 8 6 0 4292.21 4508.95 62.34 o 10 6 0 331.05 332.56 23.20 o 12 6 0 51.68 20.82 15.60 o 14 6 0 90.82 117.36 22.78 o 16 6 0 158.31 152.17 28.13 o 18 6 0 42.19 172.61 37.23 o 1 7 0 0.71 11.62 5.70 o 3 7 0 76.26 55.81 7.63 o 5 7 0 5381.58 6053.44 146.58 o 7 7 0 1870.24 1793.71 41.61 o 9 7 0 73.39 90.28 10.04 o 11 7 0 53.65 50.41 15.74 o 13 7 0 1.11 13.00 16.09 o 15 7 0 399.73 561.23 41.76 o 17 7 0 153.39 150.26 36.21 o 0 8 0 504.49 537.87 25.84 o 2 8 0 7397.02 8953.80 201.97 o 4 8 0 10229.32 9605.09 134.06 o 6 8 0 13819.45 13671.41 164.36 o 8 8 0 5492.76 5822.10 132.26 o 10 8 0 1866.96 1600.38 43.83 o 12 8 0 60.32 119.42 21.94 o 14 8 0 2550.55 3125.17 89.80 o 16 8 0 441.68 362.56 47.76 o 18 8 0 23.55 104.56 42.59 o 1 9 0 1322.29 1281.94 37.74 o 3 9 0 8251.95 8258.59 116.69 o 5 9 0 8579.74 9229.11 129.01 o 7 9 0 1700.65 1602.39 40.99 o 9 9 0 737.53 781.81 29.97 o 11 9 0 1819.99 1931.27 67.83 o 13 9 0 2170.44 1701.98 63.31 o 15 9 0 337.20 421.18 40.29 o 17 9 0 0.12 72.29 49.77 o 0 10 0 3636.71 3944.15 183.65 o 2 10 0 2246.08 2224.29 45.05 o 4 10 0 1475.56 1494.87 34.93 o 6 10 0 1006.14 852.83 62.69 o 8 10 0 275.82 319.79 21.86 o 10 10 0 1200.12 1053.29 46.29 o 12 10 0 186.31 173.13 26.51 o 14 10 0 79.49 77.38 23.50 o 16 10 0 52.65 103.57 35.64 o 1 11 0 1103.23 1299.15 43.36 o 3 11 0 210.70 271.59 17.05 o 5 11 0 19.22 122.55 17.33 o 7 11 0 57.25 31.43 13.28 o 9 11 0 22.40 23.11 19.81 o 11 11 0 2.11 22.38 17.58 o 13 11 0 161.08 243.95 70.59 o 15 11 0 129.16 187.93 39.50 o 0 12 0 523.06 481.26 31.12 o 2 12 0 546.00 449.13 33.40 o 4 12 0 2522.49 2522.29 103.12 o 6 12 0 2524.08 2524.10 66.10 o 8 12 0 1302.96 1332.23 62.89 o 10 12 0 68.45 38.06 24.34 o 12 12 0 72.01 39.75 27.98 o 14 12 0 346.92 491.95 109.06 o 16 12 0 137.67 160.82 39.61 o 1 13 0 8.59 19.91 9.65 o 3 13 0 141.93 241.01 35.75 o 5 13 0 94.16 76.12 23.08 o 7 13 0 67.37 68.25 17.03 o 9 13 0 140.58 131.85 30.75 o 11 13 0 36.90 6.62 24.64 o 13 13 0 50.34 -5.76 26.06 o 15 13 0 566.91 642.87 70.16 o 0 14 0 139.06 206.31 26.07 o 2 14 0 1295.47 1050.44 57.16 o 4 14 0 512.73 493.21 38.03 o 6 14 0 8.71 26.49 15.32 o 8 14 0 46.97 81.36 26.33 o 10 14 0 2.81 -21.79 23.19 o 12 14 0 24.24 37.91 30.48 o 14 14 0 88.93 67.09 36.63 o 1 15 0 75.96 139.77 21.61 o 3 15 0 2087.56 2275.62 115.35 o 5 15 0 296.02 280.74 33.78 o 7 15 0 125.89 130.21 32.08 o 9 15 0 442.07 485.87 50.77 o 11 15 0 581.03 497.77 59.98 o 13 15 0 1.66 -17.27 31.22 o 0 16 0 1769.18 2065.39 115.17 o 2 16 0 1207.25 852.39 41.87 o 4 16 0 27.97 13.83 17.01 o 6 16 0 533.01 572.03 88.83 o 8 16 0 202.46 155.14 35.45 o 10 16 0 62.00 81.31 31.96 o 12 16 0 72.72 175.84 42.46 o 1 17 0 33.15 70.74 25.97 o 3 17 0 1719.56 1962.09 64.77 o 5 17 0 171.55 87.95 28.87 o 7 17 0 215.87 215.99 39.30 o 9 17 0 428.77 443.49 54.10 o 11 17 0 1.84 47.83 33.26 o 0 18 0 22.14 139.83 44.77 o 2 18 0 11.93 13.84 50.16 o 4 18 0 160.76 148.55 36.82 o 6 18 0 67.24 81.05 34.96 o 8 18 0 59.16 131.88 31.93 o 1 19 0 3.49 54.70 30.02 o 3 19 0 75.71 192.39 38.49 o 5 19 0 4.49 47.99 44.66 o 7 19 0 6.23 36.24 26.75 o 0 20 0 48.35 110.86 51.24 o 2 20 0 36.05 91.52 30.30 o 4 20 0 49.02 147.73 50.76 o -19 1 1 582.39 713.29 85.48 o -17 1 1 396.10 471.93 36.80 o -15 1 1 119.98 137.83 18.72 o -13 1 1 442.79 466.20 22.69 o -11 1 1 8647.10 8562.38 103.98 o -9 1 1 10.05 5.66 5.21 o -7 1 1 9021.09 8980.81 100.70 o -5 1 1 8407.65 10171.78 108.86 o -3 1 1 9293.32 10391.88 117.19 o -1 1 1 3704.13 4079.37 62.80 o 1 1 1 36824.04 38698.74 533.72 o 3 1 1 10246.48 9907.25 97.10 o 5 1 1 531.09 517.30 12.61 o 7 1 1 4344.47 4573.11 58.57 o 9 1 1 696.00 546.21 17.39 o 11 1 1 79.69 60.83 9.17 o 13 1 1 957.83 983.51 34.62 o 15 1 1 184.64 149.71 15.69 o 17 1 1 64.02 55.99 25.05 o -18 2 1 370.22 367.80 57.23 o -16 2 1 1009.73 1017.82 46.28 o -14 2 1 344.70 408.06 22.46 o -12 2 1 1064.93 1041.71 25.97 o -10 2 1 11.08 60.15 7.93 o -8 2 1 22.75 78.99 7.42 o -6 2 1 11351.93 10034.23 109.53 o -4 2 1 245.05 486.78 10.85 o -2 2 1 40.33 17.84 13.17 o 0 2 1 8128.81 8940.21 104.63 o 2 2 1 41541.53 44802.64 618.84 o 4 2 1 46258.09 48426.97 449.63 o 6 2 1 2229.90 2154.03 32.36 o 8 2 1 9861.28 11125.42 125.61 o 10 2 1 0.02 10.57 5.86 o 12 2 1 6198.49 5691.08 78.99 o 14 2 1 1.68 2.06 9.16 o 16 2 1 894.88 852.04 88.12 o 18 2 1 99.53 156.89 34.26 o -19 3 1 302.60 506.66 121.16 o -17 3 1 487.17 540.75 141.27 o -15 3 1 206.80 251.42 23.32 o -13 3 1 809.27 718.79 40.09 o -11 3 1 2506.15 2659.68 43.70 o -9 3 1 5176.56 5645.85 71.42 o -7 3 1 2721.20 2202.37 32.99 o -5 3 1 13.37 11.35 3.33 o -3 3 1 19025.20 21494.39 268.57 o -1 3 1 197.93 321.34 10.65 o 1 3 1 611.90 566.45 15.72 o 3 3 1 17592.25 17570.20 290.82 o 5 3 1 1498.64 1149.63 25.92 o 7 3 1 15422.36 16526.69 177.03 o 9 3 1 921.24 877.73 21.49 o 11 3 1 1152.44 1077.53 28.88 o 13 3 1 86.95 136.13 13.31 o 15 3 1 342.55 403.67 32.89 o 17 3 1 0.40 8.70 18.17 o 19 3 1 122.33 194.95 90.27 o -18 4 1 353.18 520.41 128.94 o -16 4 1 0.30 1.34 24.18 o -14 4 1 2773.51 2662.14 64.03 o -12 4 1 1313.78 1224.84 45.79 o -10 4 1 1651.85 1734.03 31.92 o -8 4 1 8438.03 8941.46 103.15 o -6 4 1 4.91 13.89 3.49 o -4 4 1 9004.90 9582.70 151.68 o -2 4 1 4460.43 4354.48 59.65 o 0 4 1 23191.15 24080.81 369.09 o 2 4 1 2688.47 2745.70 80.83 o 4 4 1 5922.91 6175.69 91.93 o 6 4 1 1004.84 1058.62 26.32 o 8 4 1 264.47 264.39 11.55 o 10 4 1 1040.37 947.03 33.72 o 12 4 1 336.71 329.05 20.17 o 14 4 1 11.96 16.69 15.73 o 16 4 1 177.03 249.73 40.46 o 18 4 1 169.55 232.31 39.36 o -19 5 1 37.70 192.87 64.05 o -17 5 1 229.97 258.14 40.80 o -15 5 1 529.67 553.60 38.54 o -13 5 1 9.89 14.15 12.51 o -11 5 1 161.66 137.21 16.12 o -9 5 1 477.78 320.83 14.08 o -7 5 1 162.55 38.32 6.54 o -5 5 1 31.37 182.86 11.00 o -3 5 1 6272.07 5497.12 80.16 o -1 5 1 7818.34 8876.68 104.35 o 1 5 1 44927.15 45358.88 540.40 o 3 5 1 79.53 255.00 15.11 o 5 5 1 4491.23 4808.52 75.94 o 7 5 1 93.19 206.74 13.87 o 9 5 1 1745.25 1652.89 41.94 o 11 5 1 2178.48 2418.93 83.19 o 13 5 1 1150.39 1133.58 47.70 o 15 5 1 1056.55 949.82 47.49 o 17 5 1 42.92 115.34 26.05 o -18 6 1 228.97 314.92 79.25 o -16 6 1 263.20 283.70 32.93 o -14 6 1 158.64 222.33 27.63 o -12 6 1 592.51 519.41 28.06 o -10 6 1 869.66 674.92 27.41 o -8 6 1 4704.43 4078.53 79.79 o -6 6 1 191.04 16.17 6.26 o -4 6 1 554.66 449.83 16.36 o -2 6 1 9273.49 9412.22 112.14 o 0 6 1 560.44 704.19 18.62 o 2 6 1 6642.91 4989.61 72.63 o 4 6 1 468.32 766.94 26.12 o 6 6 1 22.71 3.99 6.89 o 8 6 1 1784.82 2079.41 45.72 o 10 6 1 330.74 395.99 17.75 o 12 6 1 487.82 498.54 27.02 o 14 6 1 12.63 -2.60 15.26 o 16 6 1 12.13 58.88 21.93 o 18 6 1 45.99 57.54 25.47 o -17 7 1 56.41 81.11 23.51 o -15 7 1 1311.50 1123.11 115.67 o -13 7 1 294.69 311.91 30.87 o -11 7 1 378.95 336.16 23.74 o -9 7 1 4936.13 4747.56 219.39 o -7 7 1 90.41 162.39 13.26 o -5 7 1 2618.26 2170.38 64.59 o -3 7 1 2497.40 2856.16 42.88 o -1 7 1 245.65 196.59 11.49 o 1 7 1 3419.30 3298.46 53.77 o 3 7 1 3135.30 2792.71 59.86 o 5 7 1 883.26 655.47 25.80 o 7 7 1 6649.65 7480.02 115.85 o 9 7 1 2484.95 2426.69 53.50 o 11 7 1 201.58 163.47 15.77 o 13 7 1 12.08 29.98 16.52 o 15 7 1 361.94 402.19 37.74 o 17 7 1 295.65 385.46 40.00 o -18 8 1 296.86 390.12 51.05 o -16 8 1 41.15 88.04 23.62 o -14 8 1 1079.50 992.66 66.36 o -12 8 1 27.74 42.03 19.90 o -10 8 1 12.33 8.51 13.49 o -8 8 1 1828.08 1712.78 47.36 o -6 8 1 543.13 612.25 32.00 o -4 8 1 194.76 159.37 9.51 o -2 8 1 2025.42 2167.82 40.43 o 0 8 1 13213.92 14026.55 182.14 o 2 8 1 3156.90 3667.34 60.28 o 4 8 1 5003.84 5263.02 81.84 o 6 8 1 956.75 956.96 33.79 o 8 8 1 1217.30 1090.14 47.66 o 10 8 1 650.63 668.35 37.46 o 12 8 1 2.47 -1.73 14.67 o 14 8 1 703.47 677.70 98.22 o 16 8 1 35.12 56.15 23.05 o -17 9 1 745.10 926.77 111.16 o -15 9 1 2432.16 2190.38 216.60 o -13 9 1 13.70 32.79 18.62 o -11 9 1 3245.86 2976.18 81.07 o -9 9 1 185.03 199.79 24.11 o -7 9 1 325.38 384.87 20.65 o -5 9 1 8218.15 8110.18 104.40 o -3 9 1 5016.21 4975.26 76.41 o -1 9 1 2325.99 2960.01 52.37 o 1 9 1 2759.12 2473.59 47.02 o 3 9 1 176.19 251.69 15.37 o 5 9 1 37.74 102.77 11.37 o 7 9 1 144.50 44.57 18.67 o 9 9 1 508.56 454.30 44.89 o 11 9 1 261.74 294.57 34.27 o 13 9 1 28.16 31.95 18.94 o 15 9 1 225.82 315.13 47.98 o 17 9 1 108.59 245.33 67.53 o -16 10 1 9.79 53.09 24.14 o -14 10 1 938.24 991.34 53.72 o -12 10 1 263.25 254.62 47.78 o -10 10 1 722.79 795.18 62.30 o -8 10 1 1194.58 1025.62 43.11 o -6 10 1 1714.19 1886.15 133.06 o -4 10 1 175.91 268.58 14.58 o -2 10 1 3422.75 3316.66 68.74 o 0 10 1 3411.97 3459.41 88.44 o 2 10 1 7453.47 6489.02 98.36 o 4 10 1 8771.11 9754.39 138.10 o 6 10 1 930.55 1065.61 30.04 o 8 10 1 738.44 634.62 34.96 o 10 10 1 95.60 131.59 27.77 o 12 10 1 928.21 983.33 97.33 o 14 10 1 16.96 35.96 42.26 o 16 10 1 144.44 248.89 44.83 o -15 11 1 405.98 494.93 150.01 o -13 11 1 136.44 163.99 28.13 o -11 11 1 369.60 363.12 35.36 o -9 11 1 10.18 26.93 16.21 o -7 11 1 265.63 264.79 20.73 o -5 11 1 481.69 410.04 26.49 o -3 11 1 2810.99 2577.84 50.20 o -1 11 1 66.90 189.83 15.24 o 1 11 1 535.38 613.09 34.91 o 3 11 1 497.51 505.54 22.02 o 5 11 1 877.72 933.61 32.80 o 7 11 1 72.37 54.84 14.97 o 9 11 1 27.72 3.72 12.91 o 11 11 1 32.54 11.37 21.15 o 13 11 1 0.17 -2.78 40.94 o 15 11 1 24.60 100.29 40.70 o -16 12 1 49.39 76.10 26.98 o -14 12 1 78.81 125.82 27.63 o -12 12 1 743.72 813.03 50.70 o -10 12 1 350.98 402.60 43.03 o -8 12 1 46.50 52.77 17.38 o -6 12 1 5.78 12.38 12.04 o -4 12 1 29.81 76.33 14.53 o -2 12 1 1010.47 1080.27 32.18 o 0 12 1 389.16 460.00 22.66 o 2 12 1 11.84 32.31 9.73 o 4 12 1 562.23 602.59 24.73 o 6 12 1 409.80 358.82 27.81 o 8 12 1 420.15 413.66 30.62 o 10 12 1 63.08 89.42 27.23 o 12 12 1 189.82 164.71 35.72 o 14 12 1 393.83 400.65 51.95 o -15 13 1 415.10 454.46 58.81 o -13 13 1 237.33 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