#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229579.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_2229579_Fobs loop_ _publ_author_name 'Dong, Su-Lan' 'Cheng, Xiao-Chun' _publ_section_title ; Methyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate ; _journal_coeditor_code BQ2275 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o769 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.280 _cell_angle_gamma 90.000 _cell_length_a 8.4570 _cell_length_b 5.4140 _cell_length_c 12.1250 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.8285 _[local]_cod_data_source_file bq2275Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 65.63 _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' 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 0 890.07 881.34 13.51 o 2 0 0 1248.38 1222.02 21.96 o 3 0 0 948.28 972.70 23.44 o 4 0 0 334.95 355.05 3.91 o 5 0 0 3.20 2.04 0.60 o 6 0 0 61.42 64.53 2.21 o 7 0 0 10.54 9.53 1.09 o 8 0 0 70.90 63.33 2.63 o 9 0 0 21.58 17.53 1.64 o 10 0 0 6.37 7.64 1.58 o 1 1 0 1363.54 1461.21 27.76 o 2 1 0 2976.25 3325.26 151.62 o 3 1 0 1105.43 1163.52 60.84 o 4 1 0 293.61 308.96 2.99 o 5 1 0 140.50 134.28 2.01 o 6 1 0 33.60 35.22 1.23 o 7 1 0 33.71 29.66 1.24 o 8 1 0 44.25 41.56 1.63 o 9 1 0 4.64 4.35 0.83 o 10 1 0 6.36 8.18 1.11 o 0 2 0 138.20 129.00 3.49 o 1 2 0 206.48 213.46 5.77 o 2 2 0 279.12 275.62 7.71 o 3 2 0 644.08 739.08 20.61 o 4 2 0 38.30 39.27 2.20 o 5 2 0 287.74 283.55 3.16 o 6 2 0 106.51 107.58 2.98 o 7 2 0 90.38 83.51 2.12 o 8 2 0 74.53 71.24 3.15 o 9 2 0 13.67 15.14 1.92 o 1 3 0 268.32 257.22 2.64 o 2 3 0 640.25 704.32 26.79 o 3 3 0 34.28 33.23 1.09 o 4 3 0 35.91 37.68 1.24 o 5 3 0 130.52 129.03 3.52 o 6 3 0 499.59 517.83 5.08 o 7 3 0 15.32 16.88 1.07 o 8 3 0 3.98 3.37 0.85 o 9 3 0 10.58 8.91 1.25 o 0 4 0 127.10 121.07 4.23 o 1 4 0 51.92 48.32 1.38 o 2 4 0 41.45 37.72 4.47 o 3 4 0 18.91 19.96 1.15 o 4 4 0 34.20 34.28 1.38 o 5 4 0 42.63 39.60 1.57 o 6 4 0 11.24 13.19 1.06 o 7 4 0 29.85 25.32 1.48 o 8 4 0 23.08 25.23 1.58 o 1 5 0 35.54 31.95 1.48 o 2 5 0 46.77 42.40 2.73 o 3 5 0 86.64 82.83 8.62 o 4 5 0 20.28 19.15 1.24 o 5 5 0 15.23 13.05 1.16 o 6 5 0 5.34 4.10 1.98 o 0 6 0 156.35 134.95 3.14 o 1 6 0 16.23 14.78 1.24 o 2 6 0 2.63 2.63 1.56 o 3 6 0 0.43 -0.15 0.90 o 4 6 0 24.35 23.24 2.04 o -10 0 1 8.75 11.46 1.58 o -9 0 1 20.05 16.04 1.77 o -8 0 1 6.25 7.70 1.09 o -7 0 1 4.11 6.41 0.82 o -6 0 1 13.41 11.60 1.06 o -5 0 1 8.50 11.20 0.92 o -4 0 1 963.07 978.43 6.53 o -3 0 1 486.65 485.09 3.96 o -2 0 1 2542.27 2476.77 34.00 o -1 0 1 206.63 186.65 1.51 o 0 0 1 167.50 152.80 0.85 o 1 0 1 1.30 0.99 0.19 o 2 0 1 106.66 106.99 1.53 o 3 0 1 328.98 317.87 3.20 o 4 0 1 99.61 93.07 2.06 o 5 0 1 8.17 9.15 0.89 o 6 0 1 63.04 64.58 2.27 o 7 0 1 8.61 8.32 1.16 o 8 0 1 7.74 10.69 1.27 o 9 0 1 0.30 -0.96 0.96 o 10 0 1 0.29 0.62 0.85 o -10 1 1 10.07 10.76 1.65 o -9 1 1 0.31 0.00 0.67 o -8 1 1 4.60 3.45 1.34 o -7 1 1 21.25 23.09 1.12 o -6 1 1 14.63 16.70 0.87 o -5 1 1 56.76 54.83 3.03 o -4 1 1 681.06 707.82 10.14 o -3 1 1 958.91 975.85 16.61 o -2 1 1 1392.30 1437.62 19.20 o -1 1 1 1176.86 1221.42 21.90 o 0 1 1 114.96 100.35 1.21 o 1 1 1 422.94 424.26 30.55 o 2 1 1 1832.93 1881.46 66.70 o 3 1 1 261.40 262.14 13.10 o 4 1 1 51.85 55.37 1.19 o 5 1 1 155.05 158.06 5.87 o 6 1 1 53.10 52.62 4.39 o 7 1 1 54.73 51.77 1.61 o 8 1 1 2.80 1.96 1.21 o 9 1 1 6.66 6.36 0.93 o 10 1 1 12.84 12.12 1.26 o -9 2 1 3.92 3.53 0.86 o -8 2 1 11.47 11.17 0.98 o -7 2 1 12.66 13.84 1.07 o -6 2 1 250.96 251.44 3.25 o -5 2 1 273.07 289.97 3.19 o -4 2 1 194.02 198.14 4.01 o -3 2 1 50.22 56.70 1.16 o -2 2 1 77.85 85.26 3.41 o -1 2 1 198.06 197.44 8.51 o 0 2 1 7.03 7.59 0.29 o 1 2 1 163.75 157.60 2.46 o 2 2 1 586.53 646.64 18.85 o 3 2 1 184.17 177.04 6.85 o 4 2 1 950.43 1014.35 38.38 o 5 2 1 256.85 257.01 3.04 o 6 2 1 86.15 85.10 1.95 o 7 2 1 22.02 22.89 1.24 o 8 2 1 19.79 17.69 1.17 o 9 2 1 1.07 1.59 1.10 o -9 3 1 13.01 16.15 1.75 o -8 3 1 79.12 76.50 2.33 o -7 3 1 30.82 26.85 1.40 o -6 3 1 112.38 122.82 4.51 o -5 3 1 55.81 66.72 2.35 o -4 3 1 9.98 9.75 0.71 o -3 3 1 229.15 260.15 6.96 o -2 3 1 1.11 0.07 0.64 o -1 3 1 120.75 131.83 6.83 o 0 3 1 8.48 9.89 0.78 o 1 3 1 143.12 133.05 7.11 o 2 3 1 125.15 138.39 4.80 o 3 3 1 7.03 7.18 0.63 o 4 3 1 28.28 27.24 1.10 o 5 3 1 10.04 10.40 0.81 o 6 3 1 0.07 1.24 1.37 o 7 3 1 47.44 47.60 1.74 o 8 3 1 4.11 4.45 1.33 o 9 3 1 0.35 0.50 1.01 o -8 4 1 13.81 14.35 1.90 o -7 4 1 12.65 12.77 1.10 o -6 4 1 18.63 15.52 1.32 o -5 4 1 36.86 37.91 1.52 o -4 4 1 66.83 67.34 1.87 o -3 4 1 58.08 63.02 3.77 o -2 4 1 50.12 52.58 5.59 o -1 4 1 44.35 38.32 1.71 o 0 4 1 24.16 21.05 1.07 o 1 4 1 86.42 83.25 1.83 o 2 4 1 53.55 57.92 1.55 o 3 4 1 22.80 20.74 1.15 o 4 4 1 34.83 36.77 1.42 o 5 4 1 55.75 58.38 1.85 o 6 4 1 4.90 4.50 1.08 o 7 4 1 7.09 6.83 0.95 o 8 4 1 14.52 19.45 1.82 o -6 5 1 1.42 -0.31 0.75 o -5 5 1 3.27 3.74 0.82 o -4 5 1 1.84 2.60 0.75 o -3 5 1 3.81 2.98 1.02 o -2 5 1 24.20 23.08 2.93 o -1 5 1 28.83 24.38 1.32 o 0 5 1 134.08 121.22 2.98 o 1 5 1 3.01 2.71 0.70 o 2 5 1 23.66 23.73 1.27 o 3 5 1 14.25 12.31 1.11 o 4 5 1 1.83 2.22 0.78 o 5 5 1 18.07 18.17 1.28 o 6 5 1 2.70 2.24 1.50 o -4 6 1 4.35 5.56 1.36 o -3 6 1 5.31 6.29 0.91 o -2 6 1 10.06 8.37 1.07 o -1 6 1 20.95 20.92 1.83 o 0 6 1 19.75 18.81 1.02 o 1 6 1 21.07 19.30 1.35 o 2 6 1 8.02 8.06 1.70 o 3 6 1 5.42 6.17 1.02 o -10 0 2 4.07 4.84 1.24 o -9 0 2 30.81 29.35 2.15 o -8 0 2 30.31 30.32 1.91 o -7 0 2 3.73 3.33 0.74 o -6 0 2 20.15 19.23 1.35 o -5 0 2 435.73 414.51 4.95 o -4 0 2 6.24 7.80 0.79 o -3 0 2 1802.65 1691.61 33.23 o -2 0 2 555.60 514.29 3.61 o -1 0 2 2466.79 2407.87 30.54 o 0 0 2 498.57 438.62 7.70 o 1 0 2 516.51 467.14 12.24 o 2 0 2 961.81 843.10 19.89 o 3 0 2 0.58 0.95 0.31 o 4 0 2 47.99 39.31 1.40 o 5 0 2 8.64 7.98 0.91 o 6 0 2 1.07 1.51 0.48 o 7 0 2 43.44 39.97 1.97 o 8 0 2 76.73 78.18 2.98 o 9 0 2 3.17 3.48 0.98 o 10 0 2 0.93 1.63 0.93 o -10 1 2 1.92 2.21 0.81 o -9 1 2 1.02 0.18 0.55 o -8 1 2 37.67 32.28 1.82 o -7 1 2 29.19 29.92 1.27 o -6 1 2 37.00 35.80 1.25 o -5 1 2 21.19 23.04 0.91 o -4 1 2 303.08 314.58 2.79 o -3 1 2 203.77 198.13 2.15 o -2 1 2 217.48 219.18 3.29 o -1 1 2 2145.03 2159.79 30.17 o 0 1 2 1934.54 1945.34 14.71 o 1 1 2 2802.00 2889.71 53.32 o 2 1 2 34.77 34.03 1.95 o 3 1 2 129.78 135.02 5.85 o 4 1 2 123.53 124.24 1.80 o 5 1 2 381.18 376.69 6.99 o 6 1 2 31.85 30.82 1.17 o 7 1 2 49.98 52.82 1.66 o 8 1 2 26.38 24.69 1.35 o 9 1 2 1.13 0.44 0.78 o -9 2 2 8.39 7.63 0.99 o -8 2 2 27.02 25.96 1.39 o -7 2 2 8.23 7.24 0.87 o -6 2 2 268.63 270.72 3.43 o -5 2 2 21.43 21.60 1.00 o -4 2 2 26.32 24.50 0.93 o -3 2 2 10.47 11.06 0.63 o -2 2 2 106.72 117.22 1.59 o -1 2 2 679.21 716.08 24.54 o 0 2 2 479.98 487.66 6.03 o 1 2 2 205.11 213.98 6.09 o 2 2 2 706.41 770.71 40.51 o 3 2 2 174.48 197.94 3.24 o 4 2 2 53.63 55.73 1.36 o 5 2 2 82.80 81.23 4.39 o 6 2 2 114.41 109.11 2.21 o 7 2 2 66.57 62.40 1.89 o 8 2 2 0.46 1.30 0.77 o 9 2 2 5.90 4.00 0.93 o -9 3 2 26.33 29.33 2.46 o -8 3 2 0.90 0.15 0.78 o -7 3 2 85.45 84.40 5.54 o -6 3 2 55.01 56.54 1.84 o -5 3 2 138.10 145.28 2.58 o -4 3 2 27.72 30.13 2.06 o -3 3 2 168.73 183.09 7.13 o -2 3 2 108.82 132.15 9.55 o -1 3 2 74.48 75.55 3.24 o 0 3 2 1.80 1.91 0.27 o 1 3 2 132.21 134.85 3.80 o 2 3 2 197.14 197.13 10.03 o 3 3 2 37.17 43.35 1.37 o 4 3 2 3.76 4.03 0.56 o 5 3 2 17.39 17.25 1.01 o 6 3 2 39.60 42.14 1.57 o 7 3 2 2.13 2.09 1.00 o 8 3 2 10.11 12.13 1.11 o -8 4 2 2.83 3.67 1.27 o -7 4 2 6.26 6.96 0.92 o -6 4 2 9.93 11.09 1.08 o -5 4 2 2.20 2.57 0.66 o -4 4 2 13.70 13.46 0.96 o -3 4 2 5.93 6.49 0.98 o -2 4 2 26.69 30.87 1.17 o -1 4 2 90.97 86.80 4.75 o 0 4 2 6.74 6.28 0.46 o 1 4 2 35.29 35.12 1.23 o 2 4 2 78.96 75.85 2.96 o 3 4 2 3.33 3.31 0.70 o 4 4 2 9.52 9.58 0.90 o 5 4 2 7.50 5.32 0.89 o 6 4 2 48.28 46.29 3.56 o 7 4 2 38.92 41.49 1.90 o -6 5 2 0.75 0.79 0.80 o -5 5 2 2.60 2.85 0.73 o -4 5 2 66.30 65.28 2.15 o -3 5 2 15.57 14.83 1.75 o -2 5 2 3.84 3.98 0.80 o -1 5 2 46.84 42.77 1.61 o 0 5 2 154.09 143.05 3.96 o 1 5 2 70.71 59.26 5.38 o 2 5 2 17.94 18.30 1.19 o 3 5 2 3.08 3.75 0.85 o 4 5 2 0.52 -0.67 0.67 o 5 5 2 9.98 9.25 1.08 o 6 5 2 3.01 3.15 0.99 o -3 6 2 9.87 7.68 1.10 o -2 6 2 4.15 5.86 0.90 o -1 6 2 32.22 28.44 1.98 o 0 6 2 10.78 11.44 0.87 o 1 6 2 3.97 2.01 0.90 o 2 6 2 17.74 16.67 2.56 o 3 6 2 3.71 4.51 0.90 o -10 0 3 6.86 4.90 1.43 o -9 0 3 15.64 14.80 1.71 o -8 0 3 50.80 43.38 2.29 o -7 0 3 25.81 23.03 1.57 o -6 0 3 179.78 175.99 3.66 o -5 0 3 26.81 26.67 1.34 o -4 0 3 169.24 187.94 3.01 o -3 0 3 11.43 12.44 0.78 o -2 0 3 23.38 26.66 0.91 o -1 0 3 3.98 3.10 0.39 o 0 0 3 4306.72 4409.15 56.38 o 1 0 3 62.41 64.03 1.26 o 2 0 3 1.97 1.04 0.33 o 3 0 3 200.16 198.68 2.81 o 4 0 3 105.02 104.60 2.29 o 5 0 3 86.85 83.20 2.37 o 6 0 3 0.10 -0.07 0.65 o 7 0 3 11.13 12.81 1.24 o 8 0 3 0.04 0.48 0.84 o 9 0 3 1.83 0.44 1.01 o -9 1 3 16.06 15.38 2.37 o -8 1 3 10.92 10.80 0.99 o -7 1 3 2.21 4.24 0.66 o -6 1 3 45.15 44.10 1.40 o -5 1 3 81.67 77.79 3.24 o -4 1 3 2.38 2.71 0.62 o -3 1 3 179.57 190.36 5.35 o -2 1 3 237.71 245.52 3.56 o -1 1 3 286.84 285.01 6.20 o 0 1 3 976.71 915.73 15.48 o 1 1 3 2113.53 2128.81 25.04 o 2 1 3 741.71 729.10 25.71 o 3 1 3 336.73 323.66 6.18 o 4 1 3 58.49 51.44 1.22 o 5 1 3 83.63 84.51 1.72 o 6 1 3 133.98 128.53 4.13 o 7 1 3 58.74 59.51 1.79 o 8 1 3 13.11 11.73 1.05 o 9 1 3 2.15 1.69 1.53 o -9 2 3 4.78 5.33 0.88 o -8 2 3 6.72 4.09 1.00 o -7 2 3 22.30 22.70 1.20 o -6 2 3 15.50 14.91 0.95 o -5 2 3 109.30 106.46 4.77 o -4 2 3 275.34 283.40 8.44 o -3 2 3 503.30 568.32 4.09 o -2 2 3 115.33 121.68 4.65 o -1 2 3 541.41 562.40 25.33 o 0 2 3 145.87 149.34 2.33 o 1 2 3 87.23 83.67 3.58 o 2 2 3 33.98 35.30 1.48 o 3 2 3 163.27 178.17 6.84 o 4 2 3 66.96 73.47 1.54 o 5 2 3 20.34 18.71 0.96 o 6 2 3 6.20 5.81 0.73 o 7 2 3 30.97 31.34 2.20 o 8 2 3 10.94 11.83 1.05 o 9 2 3 2.54 1.78 0.80 o -8 3 3 1.82 1.48 0.80 o -7 3 3 17.20 18.41 1.41 o -6 3 3 310.09 327.15 8.98 o -5 3 3 12.60 12.51 0.91 o -4 3 3 45.92 50.87 1.44 o -3 3 3 70.94 68.63 2.03 o -2 3 3 61.51 71.18 3.78 o -1 3 3 223.20 224.43 8.75 o 0 3 3 165.24 177.85 2.25 o 1 3 3 0.25 -0.19 0.36 o 2 3 3 95.22 93.25 3.47 o 3 3 3 89.47 93.13 1.85 o 4 3 3 52.39 54.75 1.55 o 5 3 3 21.32 23.69 1.61 o 6 3 3 7.86 8.44 0.85 o 7 3 3 16.29 17.23 1.12 o 8 3 3 3.57 4.24 0.79 o -7 4 3 0.92 2.71 0.81 o -6 4 3 9.41 9.54 1.44 o -5 4 3 19.24 18.84 1.23 o -4 4 3 17.73 15.48 1.06 o -3 4 3 20.07 22.94 1.40 o -2 4 3 4.73 4.92 1.12 o -1 4 3 1.04 2.49 0.51 o 0 4 3 38.60 33.87 1.77 o 1 4 3 3.44 2.47 0.62 o 2 4 3 50.68 51.22 1.53 o 3 4 3 54.48 58.50 1.70 o 4 4 3 53.03 51.90 1.71 o 5 4 3 58.11 56.78 1.97 o 6 4 3 6.70 7.27 1.01 o 7 4 3 28.10 30.38 3.49 o -6 5 3 0.05 0.25 0.70 o -5 5 3 1.07 1.35 0.77 o -4 5 3 5.64 6.47 0.95 o -3 5 3 14.18 13.10 1.11 o -2 5 3 8.69 8.94 0.97 o -1 5 3 14.18 16.14 1.14 o 0 5 3 42.31 37.40 1.13 o 1 5 3 28.64 27.62 2.57 o 2 5 3 30.31 29.87 1.49 o 3 5 3 10.79 9.12 1.00 o 4 5 3 2.52 3.53 0.87 o 5 5 3 12.57 10.28 2.10 o 6 5 3 8.78 11.15 1.21 o -3 6 3 0.84 -0.22 1.30 o -2 6 3 4.04 4.42 1.68 o -1 6 3 10.91 11.25 1.65 o 0 6 3 28.51 27.42 1.34 o 1 6 3 2.67 2.48 0.85 o 2 6 3 0.69 0.35 0.72 o 3 6 3 0.79 0.86 1.06 o -9 0 4 16.46 15.38 1.59 o -8 0 4 0.59 0.96 0.90 o -7 0 4 6.37 6.33 1.14 o -6 0 4 12.27 13.47 1.24 o -5 0 4 0.86 1.46 0.59 o -4 0 4 38.00 36.91 1.52 o -3 0 4 3.70 3.93 0.52 o -2 0 4 497.98 424.14 3.94 o -1 0 4 142.85 127.90 1.97 o 0 0 4 157.52 146.59 1.46 o 1 0 4 231.09 201.24 2.51 o 2 0 4 475.43 460.68 4.16 o 3 0 4 448.07 428.29 4.43 o 4 0 4 2.41 1.87 0.54 o 5 0 4 269.72 269.90 4.28 o 6 0 4 3.26 4.42 0.82 o 7 0 4 5.40 5.37 1.11 o 8 0 4 22.17 20.48 1.84 o 9 0 4 1.66 1.50 1.06 o -9 1 4 1.70 1.41 1.36 o -8 1 4 13.84 14.32 1.01 o -7 1 4 18.02 18.83 1.10 o -6 1 4 6.89 6.77 0.85 o -5 1 4 46.94 50.18 2.38 o -4 1 4 292.83 281.81 2.83 o -3 1 4 73.86 78.24 1.37 o -2 1 4 305.59 310.90 4.85 o -1 1 4 326.78 323.34 4.71 o 0 1 4 760.25 792.38 4.97 o 1 1 4 347.73 348.87 8.44 o 2 1 4 280.65 287.68 5.81 o 3 1 4 34.18 38.53 1.02 o 4 1 4 14.56 15.33 0.76 o 5 1 4 19.86 19.79 0.96 o 6 1 4 49.90 49.67 1.54 o 7 1 4 117.29 114.30 2.47 o 8 1 4 5.92 5.80 0.84 o 9 1 4 14.82 14.57 1.22 o -9 2 4 1.29 1.44 1.45 o -8 2 4 23.91 24.41 1.35 o -7 2 4 42.45 42.93 1.57 o -6 2 4 52.44 54.92 1.69 o -5 2 4 71.50 66.58 1.66 o -4 2 4 121.37 123.62 5.43 o -3 2 4 168.62 185.68 2.33 o -2 2 4 25.60 27.80 0.88 o -1 2 4 52.03 62.10 3.13 o 0 2 4 86.71 89.58 1.06 o 1 2 4 508.28 579.25 11.59 o 2 2 4 31.00 37.14 1.03 o 3 2 4 45.02 44.57 1.20 o 4 2 4 108.50 107.66 1.94 o 5 2 4 12.91 15.11 0.89 o 6 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