#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205239.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_2205239_Fobs loop_ _publ_author_name 'Pan, Fu-You' 'Yang, Jian-Guo' _publ_section_title ; 3-[(4-Fluorophenyl)methylenehydrazinocarbonyl]-1H-1,2,4-triazole monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o712 _journal_page_last o713 _journal_volume 61 _journal_year 2005 _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 93.700 _cell_angle_gamma 90.000 _cell_length_a 21.3940 _cell_length_b 7.7960 _cell_length_c 6.9180 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8354 _[local]_cod_data_source_file ci6525Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.28 _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 3 0 0 18.54 8.08 9.71 o 5 0 0 0.06 12.27 11.82 o 6 0 0 2417.16 1943.82 66.91 o 7 0 0 35.16 28.99 5.36 o 8 0 0 270.31 222.74 5.26 o 9 0 0 6005.88 5117.21 60.22 o 10 0 0 896.68 844.70 34.34 o 11 0 0 337.11 331.17 7.60 o 12 0 0 1520.53 1323.09 27.84 o 13 0 0 205.52 215.43 7.03 o 14 0 0 144.97 173.64 15.52 o 15 0 0 81.44 84.34 6.71 o 16 0 0 122.33 107.99 10.10 o 17 0 0 3.80 11.98 8.92 o 18 0 0 29.10 33.38 22.57 o 19 0 0 204.80 183.16 9.48 o 20 0 0 153.54 160.26 20.61 o 21 0 0 7.85 -5.13 24.05 o 22 0 0 51.31 16.72 27.03 o 23 0 0 0.76 -32.57 32.57 o 24 0 0 32.94 -24.40 24.40 o 25 0 0 10.55 34.25 40.97 o 1 1 0 1547.57 1281.74 55.47 o 2 1 0 507.29 416.63 27.53 o 3 1 0 3602.79 2879.34 134.35 o 4 1 0 45.07 27.40 4.80 o 5 1 0 1906.98 1560.71 86.15 o 6 1 0 71.00 43.83 7.47 o 7 1 0 1930.83 1559.45 60.58 o 8 1 0 191.53 168.94 8.79 o 9 1 0 403.53 393.59 22.67 o 10 1 0 51.86 47.66 4.48 o 11 1 0 660.07 602.95 19.32 o 12 1 0 0.58 6.55 9.81 o 13 1 0 35.87 32.10 6.55 o 14 1 0 101.70 95.93 13.06 o 15 1 0 144.85 130.96 10.87 o 16 1 0 130.81 113.28 10.59 o 17 1 0 32.26 30.00 13.23 o 18 1 0 168.19 154.18 7.10 o 19 1 0 111.61 96.92 6.89 o 20 1 0 132.46 128.76 6.42 o 21 1 0 8.01 27.94 17.66 o 22 1 0 208.23 210.13 8.08 o 23 1 0 43.67 56.94 11.65 o 24 1 0 11.54 13.11 21.30 o 25 1 0 12.49 13.67 12.35 o 0 2 0 5424.27 4654.57 62.55 o 1 2 0 0.07 7.95 12.80 o 2 2 0 29.76 31.07 4.06 o 3 2 0 556.30 522.71 50.18 o 4 2 0 284.39 272.12 33.45 o 5 2 0 183.06 177.49 11.88 o 6 2 0 127.20 145.42 18.67 o 7 2 0 1.27 26.11 11.59 o 8 2 0 616.48 575.83 86.38 o 9 2 0 266.83 221.34 26.75 o 10 2 0 94.37 84.86 15.76 o 11 2 0 561.17 490.57 67.31 o 12 2 0 180.49 159.48 6.45 o 13 2 0 91.38 87.92 7.19 o 14 2 0 26.11 1.91 22.22 o 15 2 0 383.20 365.16 33.70 o 16 2 0 4.40 -170.13 277.17 o 17 2 0 54.12 26.32 23.56 o 18 2 0 206.22 232.39 16.57 o 19 2 0 317.89 303.86 32.73 o 20 2 0 73.15 62.72 8.06 o 21 2 0 46.33 48.92 11.26 o 22 2 0 0.02 -27.87 27.87 o 23 2 0 59.34 119.65 83.88 o 24 2 0 5.29 5.17 27.37 o 1 3 0 1380.11 1278.20 27.43 o 2 3 0 221.91 200.18 12.85 o 3 3 0 2829.55 2552.22 116.28 o 4 3 0 31.73 30.66 13.03 o 5 3 0 0.08 -11.39 13.70 o 6 3 0 179.46 154.03 20.12 o 7 3 0 2227.28 2168.16 80.40 o 8 3 0 46.66 57.35 18.18 o 9 3 0 16.93 -2.69 15.65 o 10 3 0 413.89 368.81 30.71 o 11 3 0 832.91 745.98 68.69 o 12 3 0 207.48 171.60 25.29 o 13 3 0 19.08 8.32 17.92 o 14 3 0 0.52 -12.35 19.40 o 15 3 0 314.03 284.61 21.17 o 16 3 0 357.93 358.73 73.78 o 17 3 0 141.70 148.23 10.51 o 18 3 0 5.94 9.53 22.67 o 19 3 0 13.61 30.72 23.60 o 20 3 0 59.36 27.73 25.20 o 21 3 0 11.56 13.13 25.94 o 22 3 0 0.29 26.40 33.62 o 23 3 0 21.12 -22.68 27.52 o 24 3 0 12.67 61.86 39.60 o 0 4 0 1.33 -1.62 19.72 o 1 4 0 45.90 61.63 12.53 o 2 4 0 778.01 703.45 27.80 o 3 4 0 58.58 44.49 6.77 o 4 4 0 570.12 533.01 30.95 o 5 4 0 891.21 851.01 65.13 o 6 4 0 1137.78 1126.95 78.87 o 7 4 0 3.75 20.76 14.10 o 8 4 0 310.57 292.70 19.31 o 9 4 0 26.92 21.29 12.69 o 10 4 0 151.99 153.48 10.42 o 11 4 0 366.75 345.65 47.92 o 12 4 0 10.52 11.10 20.61 o 13 4 0 79.48 71.10 8.16 o 14 4 0 15.43 20.06 21.24 o 15 4 0 378.92 318.05 44.28 o 16 4 0 107.16 99.99 8.57 o 17 4 0 47.18 37.13 17.54 o 18 4 0 30.87 37.27 24.91 o 19 4 0 7.66 -7.72 25.10 o 20 4 0 31.41 59.41 12.43 o 21 4 0 13.34 11.38 34.02 o 22 4 0 0.98 -28.39 28.39 o 23 4 0 0.86 -9.34 28.29 o 1 5 0 49.41 50.06 15.11 o 2 5 0 7.51 20.71 16.36 o 3 5 0 1.28 -18.02 18.02 o 4 5 0 38.96 32.95 7.85 o 5 5 0 63.18 53.41 6.28 o 6 5 0 27.95 -24.40 58.59 o 7 5 0 161.87 136.86 16.40 o 8 5 0 139.80 124.09 8.00 o 9 5 0 472.12 428.40 39.19 o 10 5 0 216.49 189.79 14.06 o 11 5 0 15.57 9.43 23.08 o 12 5 0 150.89 145.04 16.81 o 13 5 0 3.73 12.79 39.76 o 14 5 0 15.12 12.65 22.97 o 15 5 0 319.82 294.90 32.81 o 16 5 0 106.43 98.59 19.07 o 17 5 0 70.09 9.52 26.47 o 18 5 0 1.55 -26.36 26.36 o 19 5 0 17.40 5.62 27.85 o 20 5 0 6.86 -15.65 37.17 o 21 5 0 0.37 8.56 45.58 o 0 6 0 531.85 470.79 15.68 o 1 6 0 689.89 651.25 14.87 o 2 6 0 283.43 280.26 16.89 o 3 6 0 10.44 -62.92 83.39 o 4 6 0 655.83 637.89 13.07 o 5 6 0 0.76 6.05 24.81 o 6 6 0 288.21 298.14 9.59 o 7 6 0 23.60 13.18 21.78 o 8 6 0 338.65 315.80 24.89 o 9 6 0 14.76 42.72 10.03 o 10 6 0 19.05 4.62 34.75 o 11 6 0 7.36 38.88 9.64 o 12 6 0 89.45 83.54 31.92 o 13 6 0 384.35 366.84 41.37 o 14 6 0 377.00 348.32 28.61 o 15 6 0 5.08 -11.72 16.81 o 16 6 0 4.50 3.54 11.93 o 17 6 0 1.98 11.87 12.27 o 18 6 0 58.43 58.48 14.42 o 19 6 0 16.32 6.32 29.94 o 1 7 0 14.92 18.54 23.29 o 2 7 0 197.39 181.29 9.48 o 3 7 0 250.19 275.63 15.11 o 4 7 0 208.79 211.64 66.10 o 5 7 0 44.83 57.99 22.79 o 6 7 0 10.74 3.73 22.38 o 7 7 0 211.99 197.19 9.77 o 8 7 0 77.65 69.46 12.13 o 9 7 0 30.36 23.83 11.22 o 10 7 0 0.45 -19.52 28.20 o 11 7 0 2.92 -1.90 41.78 o 12 7 0 8.98 17.32 12.29 o 13 7 0 16.77 17.59 24.67 o 14 7 0 2.15 -20.70 48.16 o 15 7 0 1.03 -20.72 27.54 o 16 7 0 0.01 -18.81 28.67 o 0 8 0 87.47 39.43 13.41 o 1 8 0 10.76 -8.68 27.19 o 2 8 0 0.77 -18.33 24.07 o 3 8 0 15.40 -1.70 26.62 o 4 8 0 18.93 -5.64 26.76 o 5 8 0 0.04 -0.56 31.60 o 6 8 0 13.86 6.01 26.73 o 7 8 0 15.13 42.18 27.70 o 8 8 0 99.46 91.78 14.13 o 9 8 0 37.91 50.17 24.83 o 10 8 0 0.06 26.76 27.54 o 11 8 0 11.03 -34.34 34.34 o 12 8 0 13.41 30.58 53.98 o 13 8 0 0.07 -24.79 28.23 o 1 9 0 4.13 40.54 26.42 o 2 9 0 22.16 17.91 42.51 o 3 9 0 111.87 91.10 15.85 o 4 9 0 26.98 -0.55 39.03 o 5 9 0 1.61 19.63 30.91 o 6 9 0 27.81 17.36 15.03 o -25 1 1 0.03 8.73 27.93 o -24 1 1 0.75 4.04 27.27 o -23 1 1 3.65 -28.00 28.00 o -22 1 1 21.19 44.56 28.32 o -21 1 1 46.73 39.75 11.62 o -20 1 1 55.60 62.89 25.36 o -19 1 1 15.69 -21.06 21.06 o -18 1 1 14.07 17.48 21.22 o -17 1 1 36.13 7.80 9.56 o -16 1 1 11.83 29.10 9.15 o -15 1 1 113.43 60.75 9.46 o -14 1 1 0.77 -17.67 17.67 o -13 1 1 1040.15 1065.09 22.64 o -12 1 1 302.39 283.59 7.26 o -11 1 1 0.69 0.82 14.28 o -10 1 1 383.14 393.72 8.00 o -9 1 1 39.28 29.01 6.52 o -8 1 1 1560.75 1432.18 27.80 o -7 1 1 239.64 260.13 5.25 o -6 1 1 307.97 339.56 6.16 o -5 1 1 16.88 25.62 5.25 o -4 1 1 3570.35 3845.40 38.08 o -3 1 1 11695.26 12507.79 62.47 o -2 1 1 3601.85 3706.52 33.25 o -1 1 1 1223.09 1008.49 18.63 o 0 1 1 1516.11 1307.32 19.25 o 1 1 1 6332.76 5434.86 37.87 o 2 1 1 271.72 262.14 4.74 o 3 1 1 3022.30 3010.76 31.45 o 4 1 1 466.60 525.09 8.00 o 5 1 1 72.31 84.36 4.28 o 6 1 1 212.22 210.43 4.90 o 7 1 1 1302.78 1481.22 25.20 o 8 1 1 1226.40 1253.99 20.84 o 9 1 1 0.89 32.65 12.97 o 10 1 1 631.16 705.62 12.59 o 11 1 1 241.77 271.52 6.65 o 12 1 1 29.06 26.02 16.51 o 13 1 1 2.23 -8.08 16.06 o 14 1 1 45.92 42.99 7.83 o 15 1 1 9.87 0.00 19.14 o 16 1 1 0.18 6.14 25.86 o 17 1 1 82.03 62.38 10.89 o 18 1 1 173.62 164.85 9.02 o 19 1 1 180.62 165.82 9.26 o 20 1 1 15.97 -22.35 59.96 o 21 1 1 0.00 28.12 25.19 o 22 1 1 1.78 11.15 26.21 o 23 1 1 0.85 35.72 26.27 o 24 1 1 7.21 12.61 24.68 o 25 1 1 1.43 -8.89 26.01 o -24 2 1 14.63 -4.20 41.21 o -23 2 1 58.45 11.96 47.35 o -22 2 1 22.90 45.25 44.28 o -21 2 1 114.66 89.21 13.58 o -20 2 1 269.28 226.10 14.55 o -19 2 1 16.61 15.68 29.58 o -18 2 1 123.29 130.75 12.28 o -17 2 1 6.14 0.00 28.77 o -16 2 1 100.75 101.66 11.47 o -15 2 1 13.24 9.70 30.55 o -14 2 1 22.22 15.68 24.08 o -13 2 1 148.31 148.53 9.37 o -12 2 1 48.97 45.25 7.92 o -11 2 1 266.35 251.48 9.54 o -10 2 1 531.30 476.61 13.90 o -9 2 1 186.34 159.03 8.24 o -8 2 1 52.34 55.11 6.79 o -7 2 1 103.76 94.87 7.11 o -6 2 1 21.70 2.42 20.53 o -5 2 1 481.60 569.54 16.32 o -4 2 1 56.65 25.37 19.39 o -3 2 1 2782.60 2790.64 55.76 o -2 2 1 427.30 539.15 14.22 o -1 2 1 393.03 469.82 14.22 o 0 2 1 63.03 65.45 6.14 o 1 2 1 508.38 521.86 15.52 o 2 2 1 2939.24 2962.44 55.76 o 3 2 1 0.49 8.73 17.29 o 4 2 1 1203.86 1462.47 43.15 o 5 2 1 696.33 740.04 22.30 o 6 2 1 461.67 526.39 16.81 o 7 2 1 2471.65 2850.60 65.94 o 8 2 1 821.78 929.62 29.90 o 9 2 1 276.97 358.47 11.80 o 10 2 1 140.39 166.47 9.05 o 11 2 1 78.76 44.44 27.31 o 12 2 1 43.23 17.94 26.99 o 13 2 1 728.14 795.16 23.27 o 14 2 1 163.92 204.28 11.31 o 15 2 1 15.37 5.01 30.55 o 16 2 1 15.74 -31.52 31.52 o 17 2 1 665.18 631.60 18.42 o 18 2 1 107.83 113.13 11.64 o 19 2 1 41.59 50.75 11.64 o 20 2 1 0.00 -36.53 36.53 o 21 2 1 112.81 123.31 15.19 o 22 2 1 7.60 -38.79 38.79 o 23 2 1 7.59 -12.28 40.57 o 24 2 1 5.16 12.93 34.26 o -24 3 1 14.41 0.00 38.95 o -23 3 1 6.28 -37.66 44.12 o -22 3 1 20.89 -27.64 39.76 o -21 3 1 1.33 -45.09 45.09 o -20 3 1 1.04 24.73 28.93 o -19 3 1 297.26 246.47 15.68 o -18 3 1 884.97 733.74 20.53 o -17 3 1 1.29 -14.87 34.10 o -16 3 1 42.27 53.01 36.20 o -15 3 1 261.52 200.57 12.61 o -14 3 1 202.65 211.07 11.80 o -13 3 1 63.87 37.01 28.12 o -12 3 1 2.32 8.73 24.08 o -11 3 1 0.50 38.63 19.39 o -10 3 1 66.96 60.61 8.08 o -9 3 1 1489.07 1437.74 43.80 o -8 3 1 115.57 118.14 8.40 o -7 3 1 283.72 282.51 9.70 o -6 3 1 151.52 148.69 8.24 o -5 3 1 1717.14 1886.39 56.40 o -4 3 1 44.84 54.46 6.79 o -3 3 1 507.43 535.60 15.84 o -2 3 1 580.44 607.20 19.07 o -1 3 1 168.92 180.04 7.76 o 0 3 1 78.63 95.68 6.79 o 1 3 1 53.97 57.05 6.46 o 2 3 1 1104.19 1170.92 36.69 o 3 3 1 302.68 385.94 13.90 o 4 3 1 468.43 566.95 15.19 o 5 3 1 755.51 875.64 25.70 o 6 3 1 1423.96 1628.94 49.62 o 7 3 1 537.51 627.07 19.56 o 8 3 1 44.28 40.73 7.11 o 9 3 1 326.28 413.42 15.03 o 10 3 1 1.83 -25.05 25.05 o 11 3 1 33.78 14.55 23.43 o 12 3 1 419.15 394.99 13.74 o 13 3 1 58.72 59.80 9.70 o 14 3 1 93.23 106.34 10.51 o 15 3 1 367.30 354.10 14.71 o 16 3 1 1034.44 1031.44 31.35 o 17 3 1 195.81 181.98 12.93 o 18 3 1 43.49 54.79 34.26 o 19 3 1 24.24 32.97 11.15 o 20 3 1 6.18 18.10 34.10 o 21 3 1 44.64 30.55 34.26 o 22 3 1 1.78 -16.16 38.79 o 23 3 1 0.40 -12.77 43.80 o -23 4 1 16.36 -31.03 50.91 o -22 4 1 24.23 33.78 34.75 o -21 4 1 3.67 16.00 36.36 o -20 4 1 11.94 53.17 38.79 o -19 4 1 24.33 18.10 38.30 o -18 4 1 20.15 13.74 32.00 o -17 4 1 65.91 25.86 38.30 o -16 4 1 325.50 297.38 14.87 o -15 4 1 41.02 52.36 34.10 o -14 4 1 27.65 -2.75 35.56 o -13 4 1 192.40 167.44 12.28 o -12 4 1 15.93 17.29 29.09 o -11 4 1 189.20 197.82 11.64 o -10 4 1 73.61 83.56 8.89 o -9 4 1 1063.46 995.56 30.06 o -8 4 1 52.60 22.14 29.58 o -7 4 1 237.89 239.03 10.34 o -6 4 1 39.63 29.90 7.27 o -5 4 1 184.62 181.01 9.21 o -4 4 1 29.95 36.04 21.17 o -3 4 1 0.02 8.40 20.36 o -2 4 1 419.92 456.41 12.77 o -1 4 1 1190.54 1330.75 42.18 o 0 4 1 1066.90 1130.51 34.59 o 1 4 1 7.69 3.23 21.17 o 2 4 1 195.71 193.13 9.05 o 3 4 1 85.69 81.78 7.76 o 4 4 1 1.10 -21.50 21.50 o 5 4 1 113.11 116.85 8.40 o 6 4 1 0.02 -16.81 21.33 o 7 4 1 21.12 15.68 22.63 o 8 4 1 691.33 714.99 20.85 o 9 4 1 438.50 486.79 15.03 o 10 4 1 183.79 192.32 10.67 o 11 4 1 31.20 -16.81 28.61 o 12 4 1 0.51 2.26 9.70 o 13 4 1 259.01 283.48 13.25 o 14 4 1 132.80 165.82 11.96 o 15 4 1 44.52 29.74 34.59 o 16 4 1 37.49 15.68 33.29 o 17 4 1 135.22 152.57 12.77 o 18 4 1 26.07 59.64 11.47 o 19 4 1 5.40 -29.41 37.82 o 20 4 1 54.49 65.94 41.21 o 21 4 1 17.74 20.53 38.63 o 22 4 1 8.87 -12.93 45.41 o -21 5 1 26.60 56.57 38.63 o -20 5 1 52.72 62.71 14.38 o -19 5 1 2.73 15.84 37.01 o -18 5 1 3.22 45.09 36.85 o -17 5 1 0.03 -25.05 38.14 o -16 5 1 0.54 -38.46 38.46 o -15 5 1 0.10 19.56 32.97 o -14 5 1 124.31 101.66 11.64 o -13 5 1 36.24 32.65 29.90 o -12 5 1 0.11 -19.88 33.29 o -11 5 1 27.98 24.40 30.22 o -10 5 1 150.65 147.88 11.47 o -9 5 1 274.56 250.02 12.93 o -8 5 1 0.05 0.00 27.64 o -7 5 1 13.53 27.96 24.89 o -6 5 1 154.58 165.50 10.34 o -5 5 1 508.84 506.02 16.81 o -4 5 1 2.41 -19.23 24.24 o -3 5 1 63.76 55.76 8.73 o -2 5 1 0.65 6.14 22.46 o -1 5 1 121.12 117.33 8.89 o 0 5 1 0.63 -14.38 22.95 o 1 5 1 146.39 142.38 9.37 o 2 5 1 329.76 372.37 12.77 o 3 5 1 2.79 27.47 25.54 o 4 5 1 0.96 -23.76 24.89 o 5 5 1 48.49 71.76 8.89 o 6 5 1 756.05 787.56 23.11 o 7 5 1 182.16 191.35 11.64 o 8 5 1 19.96 26.34 9.70 o 9 5 1 126.41 138.99 11.47 o 10 5 1 0.04 -31.03 31.03 o 11 5 1 106.00 113.94 11.15 o 12 5 1 30.34 57.86 33.45 o 13 5 1 47.54 47.35 11.31 o 14 5 1 17.79 28.44 34.26 o 15 5 1 77.16 69.82 12.44 o 16 5 1 0.27 -37.01 37.01 o 17 5 1 103.35 136.40 14.06 o 18 5 1 29.27 -43.47 43.47 o 19 5 1 19.97 -4.04 39.27 o 20 5 1 21.21 46.38 46.06 o 21 5 1 9.94 -46.87 46.87 o -19 6 1 11.33 -4.36 42.51 o -18 6 1 33.98 45.90 46.71 o -17 6 1 19.27 -32.00 36.20 o -16 6 1 5.98 34.59 34.59 o -15 6 1 1.48 44.28 28.61 o -14 6 1 19.42 -14.22 37.17 o -13 6 1 18.49 13.58 37.01 o -12 6 1 0.06 9.86 34.42 o -11 6 1 12.04 28.44 29.41 o -10 6 1 18.37 48.81 33.94 o -9 6 1 44.66 44.28 32.65 o -8 6 1 181.78 163.07 12.28 o -7 6 1 22.27 19.56 31.35 o -6 6 1 164.20 161.78 12.44 o -5 6 1 44.96 47.19 10.02 o -4 6 1 91.08 84.36 10.83 o -3 6 1 16.70 25.70 24.89 o -2 6 1 0.90 5.17 26.02 o -1 6 1 74.44 60.77 33.94 o 0 6 1 53.55 59.80 10.34 o 1 6 1 37.45 42.34 9.86 o 2 6 1 418.73 403.72 14.55 o 3 6 1 77.29 59.48 31.52 o 4 6 1 152.22 153.21 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