#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207099.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_2207099_Fobs loop_ _publ_author_name 'Guo, Xiang-Hai' 'Wang, Qing-Xian' _publ_section_title ; Methyl 1H-1,2,4-triazole-3-carboxylate ; _journal_coeditor_code WW6417 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3217 _journal_page_last o3218 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.596 _cell_angle_gamma 90.000 _cell_length_a 3.9737 _cell_length_b 18.1605 _cell_length_c 8.1865 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7990 _[local]_cod_data_source_file ww6417Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50711B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 223.64 209.14 2.69 o 4 0 0 16.83 15.74 2.16 o 1 1 0 12.58 10.18 0.40 o 2 1 0 313.72 305.59 3.13 o 3 1 0 1.83 1.84 0.72 o 4 1 0 2.96 1.61 1.00 o 0 2 0 871.18 815.49 11.94 o 1 2 0 2664.49 2769.82 29.73 o 2 2 0 750.11 705.13 8.64 o 3 2 0 8.73 7.79 0.91 o 4 2 0 0.00 -0.19 0.92 o 1 3 0 554.30 545.19 3.76 o 2 3 0 160.37 159.14 2.00 o 3 3 0 4.09 3.44 0.77 o 4 3 0 0.42 -0.67 0.91 o 0 4 0 904.64 840.17 22.97 o 1 4 0 68.61 67.52 0.90 o 2 4 0 1.13 1.26 0.23 o 3 4 0 4.52 5.33 1.11 o 4 4 0 1.09 0.39 0.79 o 1 5 0 423.91 395.96 5.57 o 2 5 0 20.96 20.47 0.49 o 3 5 0 8.20 5.34 0.71 o 4 5 0 7.96 8.63 0.99 o 0 6 0 538.86 540.10 6.18 o 1 6 0 92.06 91.99 1.13 o 2 6 0 46.49 45.43 0.88 o 3 6 0 26.20 27.67 1.08 o 4 6 0 6.46 5.31 0.91 o 1 7 0 52.49 49.28 1.05 o 2 7 0 273.22 267.87 2.32 o 3 7 0 0.14 -0.26 0.62 o 4 7 0 1.93 2.40 0.88 o 0 8 0 438.87 465.56 10.07 o 1 8 0 48.82 48.42 0.75 o 2 8 0 0.00 0.20 0.29 o 3 8 0 66.94 67.66 1.61 o 4 8 0 1.74 0.44 0.79 o 1 9 0 279.36 274.08 2.34 o 2 9 0 109.77 106.37 2.06 o 3 9 0 18.29 20.14 0.88 o 4 9 0 7.15 8.17 1.22 o 0 10 0 266.82 346.62 6.46 o 1 10 0 2.97 3.24 0.39 o 2 10 0 17.78 20.76 0.94 o 3 10 0 39.59 42.28 1.14 o 4 10 0 0.14 1.29 1.07 o 1 11 0 41.19 40.05 0.77 o 2 11 0 38.42 35.90 0.95 o 3 11 0 1.01 1.46 0.59 o 4 11 0 0.14 1.33 1.15 o 0 12 0 26.74 28.37 1.66 o 1 12 0 31.15 31.56 0.75 o 2 12 0 40.85 42.44 1.05 o 3 12 0 2.24 3.21 0.65 o 4 12 0 0.04 -0.03 1.14 o 1 13 0 127.38 121.33 1.50 o 2 13 0 1.48 1.25 0.75 o 3 13 0 0.16 0.54 1.16 o 1 14 0 51.86 50.38 1.41 o 2 14 0 87.87 87.04 3.70 o 3 14 0 5.10 5.59 1.12 o 1 15 0 40.81 37.54 1.76 o 2 15 0 12.47 13.57 1.25 o 3 15 0 0.16 1.33 1.03 o 1 16 0 152.24 162.15 2.75 o 2 16 0 12.70 13.83 1.29 o 3 16 0 8.35 7.19 2.36 o 1 17 0 10.28 9.62 0.92 o 2 17 0 13.45 12.09 1.79 o 3 17 0 0.22 -1.05 1.13 o 0 18 0 63.16 61.28 2.98 o 1 18 0 28.84 32.47 1.35 o 2 18 0 8.96 9.43 1.27 o 1 19 0 0.06 0.30 0.79 o 2 19 0 5.29 3.77 1.23 o 0 20 0 5.74 3.82 1.56 o 1 20 0 0.23 0.55 1.00 o 2 20 0 2.74 3.23 1.28 o 1 21 0 0.00 1.05 1.54 o 0 22 0 0.95 1.56 1.69 o 1 22 0 5.55 8.91 1.46 o -3 0 1 89.93 83.03 2.95 o -1 0 1 1165.08 1120.26 11.65 o 1 0 1 26714.73 26361.65 373.44 o 3 0 1 20.66 23.36 1.87 o -4 1 1 9.86 10.17 1.89 o -3 1 1 15.97 18.29 1.06 o -2 1 1 3.67 3.76 0.32 o -1 1 1 1089.01 1017.47 7.51 o 0 1 1 311.01 294.00 3.29 o 1 1 1 12.94 45.33 26.20 o 2 1 1 0.41 0.17 0.29 o 3 1 1 71.26 68.19 2.97 o 4 1 1 0.17 -0.89 0.89 o -4 2 1 0.02 -0.16 0.95 o -3 2 1 0.08 -0.47 0.58 o -2 2 1 7.85 11.06 0.48 o -1 2 1 3034.64 2862.43 20.44 o 0 2 1 3170.09 3230.31 32.66 o 1 2 1 721.36 700.25 7.31 o 2 2 1 644.75 667.77 6.24 o 3 2 1 102.46 95.68 2.31 o 4 2 1 2.73 1.05 1.03 o -4 3 1 16.02 17.70 1.41 o -3 3 1 1.84 0.50 0.66 o -2 3 1 121.78 110.68 1.51 o -1 3 1 569.05 582.26 5.83 o 0 3 1 276.50 252.20 2.44 o 1 3 1 1.21 1.43 0.20 o 2 3 1 194.99 206.00 2.05 o 3 3 1 21.06 21.17 1.21 o 4 3 1 0.27 0.70 1.02 o -4 4 1 5.24 5.04 1.07 o -3 4 1 23.93 23.05 1.22 o -2 4 1 0.57 0.04 0.25 o -1 4 1 27.11 37.76 0.54 o 0 4 1 36.51 33.50 0.65 o 1 4 1 270.03 270.27 2.11 o 2 4 1 22.00 22.52 0.56 o 3 4 1 5.54 5.14 0.68 o 4 4 1 2.64 0.66 1.04 o -4 5 1 15.63 16.43 1.18 o -3 5 1 84.62 78.55 1.66 o -2 5 1 74.32 67.91 0.85 o -1 5 1 207.39 203.39 1.67 o 0 5 1 1026.27 979.74 11.00 o 1 5 1 1.54 1.07 0.25 o 2 5 1 64.29 56.22 0.85 o 3 5 1 0.10 -0.12 0.55 o 4 5 1 0.61 -0.54 0.95 o -4 6 1 3.70 2.17 0.82 o -3 6 1 10.00 9.81 1.08 o -2 6 1 117.82 124.07 1.30 o -1 6 1 123.19 137.51 1.91 o 0 6 1 256.18 258.93 3.79 o 1 6 1 295.40 281.60 3.68 o 2 6 1 5.57 5.52 0.52 o 3 6 1 7.56 6.39 0.73 o 4 6 1 3.50 3.75 1.16 o -4 7 1 8.94 8.72 1.05 o -3 7 1 17.94 17.02 0.96 o -2 7 1 0.00 0.06 0.28 o -1 7 1 1254.54 1292.17 8.63 o 0 7 1 88.33 83.80 1.32 o 1 7 1 15.05 15.76 0.78 o 2 7 1 15.86 14.29 0.54 o 3 7 1 32.15 32.28 1.53 o 4 7 1 0.23 1.02 1.08 o -4 8 1 0.43 -0.63 0.80 o -3 8 1 4.58 3.90 0.71 o -2 8 1 265.14 271.23 3.00 o -1 8 1 0.11 0.37 0.31 o 0 8 1 138.50 142.19 1.90 o 1 8 1 225.94 252.57 2.88 o 2 8 1 1.59 1.61 0.36 o 3 8 1 0.02 0.01 0.62 o 4 8 1 13.32 12.74 1.50 o -4 9 1 3.86 1.77 0.89 o -3 9 1 50.10 46.45 1.13 o -2 9 1 112.17 118.75 1.40 o -1 9 1 380.85 384.74 3.81 o 0 9 1 565.02 575.81 5.63 o 1 9 1 0.01 0.19 0.27 o 2 9 1 49.46 51.63 0.94 o 3 9 1 18.04 19.03 0.86 o 4 9 1 2.33 2.54 1.17 o -4 10 1 0.42 -0.84 0.84 o -3 10 1 7.70 7.36 0.68 o -2 10 1 100.74 114.97 1.65 o -1 10 1 32.52 33.12 0.75 o 0 10 1 0.17 -0.11 0.41 o 1 10 1 151.46 173.09 1.74 o 2 10 1 1.47 0.97 0.43 o 3 10 1 6.60 6.27 0.96 o 4 10 1 9.01 10.57 1.47 o -4 11 1 18.11 20.39 1.75 o -3 11 1 0.00 -0.08 0.56 o -2 11 1 17.77 15.91 0.73 o -1 11 1 87.84 86.11 1.13 o 0 11 1 116.09 115.93 1.90 o 1 11 1 3.35 3.11 0.40 o 2 11 1 2.97 2.54 0.51 o 3 11 1 10.08 8.11 0.77 o 4 11 1 0.01 -0.07 1.15 o -4 12 1 1.80 0.58 1.10 o -3 12 1 0.65 0.46 0.66 o -2 12 1 31.40 30.89 1.13 o -1 12 1 106.67 123.36 1.94 o 0 12 1 28.08 28.94 1.01 o 1 12 1 32.51 35.68 0.94 o 2 12 1 12.51 15.22 1.05 o 3 12 1 5.60 6.37 0.95 o -4 13 1 12.13 9.02 1.49 o -3 13 1 6.18 5.76 0.97 o -2 13 1 5.63 4.43 0.88 o -1 13 1 0.01 0.15 0.43 o 0 13 1 103.02 97.68 2.26 o 1 13 1 2.23 2.41 0.51 o 2 13 1 62.33 58.86 1.50 o 3 13 1 2.03 2.41 0.83 o -3 14 1 4.54 3.21 1.14 o -2 14 1 13.28 13.49 1.05 o -1 14 1 177.28 170.55 2.21 o 0 14 1 51.60 44.81 1.61 o 1 14 1 288.70 295.48 7.55 o 2 14 1 31.86 31.78 1.22 o 3 14 1 20.63 25.49 1.62 o -3 15 1 2.25 2.32 0.85 o -2 15 1 0.68 0.87 0.80 o -1 15 1 19.93 20.15 1.04 o 0 15 1 77.80 71.48 2.10 o 1 15 1 0.25 0.05 0.60 o 2 15 1 14.50 15.78 1.46 o 3 15 1 3.70 2.16 1.53 o -3 16 1 3.83 2.23 1.89 o -2 16 1 21.96 22.71 1.47 o -1 16 1 29.47 27.27 1.20 o 0 16 1 172.77 172.26 3.43 o 1 16 1 324.49 305.14 4.07 o 2 16 1 59.14 64.28 3.61 o 3 16 1 2.43 3.64 1.74 o -3 17 1 0.04 0.60 1.13 o -2 17 1 0.04 0.30 0.88 o -1 17 1 24.19 23.88 1.26 o 0 17 1 1.15 1.54 0.87 o 1 17 1 0.37 2.12 0.75 o 2 17 1 11.76 13.55 3.82 o 3 17 1 5.39 8.65 2.03 o -3 18 1 1.42 2.75 1.28 o -2 18 1 0.63 1.65 0.99 o -1 18 1 23.35 23.59 1.24 o 0 18 1 26.83 29.64 1.54 o 1 18 1 51.61 55.96 2.11 o 2 18 1 13.69 16.33 1.58 o -2 19 1 0.78 -0.01 1.10 o -1 19 1 4.99 5.35 1.25 o 0 19 1 1.89 1.63 0.93 o 1 19 1 0.94 1.71 1.77 o 2 19 1 0.21 1.58 1.20 o -2 20 1 8.78 10.94 1.56 o -1 20 1 1.39 0.94 0.87 o 0 20 1 0.44 1.29 1.38 o 1 20 1 3.84 3.85 1.12 o 2 20 1 0.01 0.72 1.31 o -1 21 1 19.02 18.94 3.06 o 0 21 1 0.22 0.12 1.01 o 1 21 1 0.01 0.95 1.16 o -1 22 1 0.23 -0.57 1.10 o 0 22 1 7.81 7.46 1.26 o -4 0 2 16.51 20.88 2.11 o -2 0 2 234.59 209.65 3.05 o 0 0 2 891.87 845.88 8.93 o 2 0 2 3568.63 3764.37 38.13 o 4 0 2 1.08 0.74 1.40 o -4 1 2 9.36 8.71 1.50 o -3 1 2 88.47 90.96 4.54 o -2 1 2 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o 3 14 2 12.39 18.68 1.59 o -3 15 2 69.73 65.81 1.86 o -2 15 2 6.38 6.65 0.88 o -1 15 2 0.26 1.76 0.83 o 0 15 2 11.88 11.59 1.49 o 1 15 2 72.65 70.52 2.13 o 2 15 2 0.12 -0.23 0.73 o 3 15 2 4.32 5.08 1.28 o -3 16 2 4.26 2.43 0.89 o -2 16 2 7.89 6.63 0.90 o -1 16 2 27.51 25.50 1.18 o 0 16 2 23.48 22.58 1.41 o 1 16 2 81.77 87.75 2.46 o 2 16 2 104.01 116.20 4.30 o 3 16 2 12.80 13.84 2.11 o -3 17 2 13.61 16.10 1.56 o -2 17 2 0.61 -0.82 0.82 o -1 17 2 2.84 2.53 0.73 o 0 17 2 29.74 28.81 1.95 o 1 17 2 0.43 0.25 1.63 o 2 17 2 0.44 0.82 1.40 o -3 18 2 1.43 1.90 1.24 o -2 18 2 7.40 6.13 1.22 o -1 18 2 4.61 6.14 1.04 o 0 18 2 23.86 23.73 2.15 o 1 18 2 10.16 10.94 1.30 o 2 18 2 26.76 28.21 2.48 o -2 19 2 3.78 4.50 1.45 o -1 19 2 4.08 2.18 0.86 o 0 19 2 3.16 2.64 1.00 o 1 19 2 2.24 4.54 1.18 o 2 19 2 1.23 2.40 1.85 o -2 20 2 0.01 1.49 1.22 o -1 20 2 11.38 15.79 1.30 o 0 20 2 0.30 -0.98 0.98 o 1 20 2 0.28 0.64 1.69 o -1 21 2 0.02 -0.50 0.92 o 0 21 2 20.60 22.21 2.60 o 1 21 2 0.62 1.17 1.14 o 0 22 2 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