#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230673.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_2230673_Fobs loop_ _publ_author_name 'Ishak, Dayang Hazwani Abang' 'Tajuddin, Hairul Anuar' 'Abdullah, Zanariah' 'Abd Halim, Siti Nadiah' 'Tiekink, Edward R. T.' _publ_section_title ; 4-(4-Hydroxymethyl-1H-1,2,3-triazol-1-yl)benzoic acid ; _journal_coeditor_code HB5906 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1658 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.828 _cell_angle_beta 83.577 _cell_angle_gamma 75.828 _cell_length_a 5.4641 _cell_length_b 6.6596 _cell_length_c 13.1898 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb5906Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nadiah2146_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.71 _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' 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 4895.14 4128.14 178.49 o 2 0 0 1928.06 1839.52 28.57 o 3 0 0 113.80 142.62 2.46 o 4 0 0 592.10 590.60 7.64 o 5 0 0 286.36 285.43 4.83 o 6 0 0 1.55 0.81 0.61 o -6 1 0 5.63 7.27 1.01 o -5 1 0 8.31 29.43 2.02 o -4 1 0 165.06 161.43 3.60 o -3 1 0 529.26 548.96 10.23 o -2 1 0 5.05 6.06 0.43 o -1 1 0 934.92 916.72 12.94 o 0 1 0 6.52 8.23 0.83 o 1 1 0 45.52 47.93 0.86 o 2 1 0 299.71 267.40 3.51 o 4 1 0 0.00 -0.10 0.20 o 5 1 0 26.24 22.52 0.93 o 6 1 0 10.94 10.53 1.05 o -6 2 0 25.36 26.57 1.57 o -3 2 0 40.26 34.04 0.81 o -1 2 0 511.95 463.83 5.89 o 0 2 0 743.18 802.35 44.18 o 1 2 0 0.75 -0.22 0.15 o 2 2 0 14.12 10.54 0.41 o 3 2 0 47.82 70.64 6.34 o 4 2 0 51.86 60.02 1.20 o 5 2 0 0.08 -0.15 0.33 o 6 2 0 14.18 13.44 0.91 o 7 2 0 10.13 11.60 1.19 o -5 3 0 7.52 9.05 0.95 o -4 3 0 28.51 36.93 1.83 o -3 3 0 43.61 43.43 1.14 o 0 3 0 62.04 62.15 1.91 o 1 3 0 703.71 795.19 15.79 o 2 3 0 256.73 275.81 5.22 o 3 3 0 337.99 330.21 4.45 o 4 3 0 87.33 99.13 1.70 o 5 3 0 265.37 246.67 3.66 o 6 3 0 327.76 316.45 5.45 o 7 3 0 0.67 -0.01 0.61 o -5 4 0 2.82 3.49 0.76 o -3 4 0 0.60 0.23 0.33 o -2 4 0 14.77 24.84 2.56 o -1 4 0 215.78 232.37 3.30 o 0 4 0 90.00 102.33 1.66 o 1 4 0 115.36 142.97 4.02 o 2 4 0 510.37 641.72 8.19 o 3 4 0 284.09 275.80 3.84 o 4 4 0 8.47 9.44 0.53 o 5 4 0 1.69 2.70 0.81 o 6 4 0 0.07 0.07 0.88 o -4 5 0 0.65 0.27 0.52 o -3 5 0 12.51 28.73 2.84 o -2 5 0 14.32 16.69 0.72 o -1 5 0 65.56 70.54 1.43 o 0 5 0 50.55 55.37 1.17 o 1 5 0 69.12 72.79 1.36 o 2 5 0 20.34 20.96 0.69 o 3 5 0 50.70 50.54 1.23 o 4 5 0 165.35 164.42 3.71 o 5 5 0 91.04 94.42 2.17 o 6 5 0 7.47 8.57 1.21 o -3 6 0 40.27 41.54 1.76 o -1 6 0 58.08 60.81 1.61 o 0 6 0 26.69 29.37 1.07 o 1 6 0 40.20 37.00 1.69 o 2 6 0 87.68 83.54 2.43 o 3 6 0 1.47 1.89 0.57 o 4 6 0 50.76 52.69 1.91 o 5 6 0 9.65 10.80 1.48 o 6 6 0 0.13 0.61 0.67 o -2 7 0 7.36 12.38 1.13 o -1 7 0 101.32 99.06 2.91 o 0 7 0 1.47 0.98 0.61 o 1 7 0 72.58 101.79 3.24 o 2 7 0 28.04 24.34 1.38 o 3 7 0 134.17 130.45 3.58 o 4 7 0 0.78 1.17 0.94 o 5 7 0 46.29 45.69 2.97 o -1 8 0 17.61 18.19 1.43 o 0 8 0 5.17 6.21 1.01 o 1 8 0 62.60 55.45 8.44 o 2 8 0 9.25 11.25 1.19 o 3 8 0 7.03 6.57 1.01 o 4 8 0 0.20 0.07 0.57 o -4 -8 1 0.02 0.44 0.65 o -3 -8 1 0.07 -0.07 0.57 o -2 -8 1 9.98 9.39 1.09 o -1 -8 1 1.15 0.02 0.61 o 0 -8 1 24.72 23.09 1.62 o 1 -8 1 0.16 0.88 0.67 o -5 -7 1 9.52 10.06 1.15 o -4 -7 1 7.55 7.75 1.00 o -3 -7 1 18.22 13.38 1.21 o -2 -7 1 210.59 181.85 4.48 o 0 -7 1 3.88 3.18 0.71 o 1 -7 1 33.87 31.86 1.53 o 2 -7 1 18.79 24.43 2.29 o -5 -6 1 29.56 27.58 1.48 o -4 -6 1 96.36 94.36 2.77 o -3 -6 1 2.82 2.66 0.58 o -2 -6 1 177.55 171.35 3.15 o -1 -6 1 38.78 38.64 2.23 o 0 -6 1 0.41 -0.05 0.27 o 1 -6 1 22.82 21.72 0.82 o 2 -6 1 25.14 23.43 0.89 o 3 -6 1 0.38 0.70 0.52 o -6 -5 1 42.30 42.78 1.81 o -5 -5 1 133.50 121.60 2.59 o -4 -5 1 505.67 478.99 9.11 o -3 -5 1 51.49 51.88 2.40 o -2 -5 1 0.37 0.17 0.33 o -1 -5 1 48.17 43.01 1.00 o 0 -5 1 4.74 4.32 0.81 o 1 -5 1 13.83 15.28 1.06 o 2 -5 1 18.96 17.09 0.76 o 3 -5 1 27.44 27.06 1.06 o 4 -5 1 45.35 43.78 1.86 o -6 -4 1 0.64 0.15 0.52 o -5 -4 1 58.83 59.76 1.58 o -4 -4 1 117.37 115.62 2.34 o -3 -4 1 13.49 13.01 0.68 o -2 -4 1 109.77 121.11 2.53 o -1 -4 1 12.57 12.71 0.49 o 0 -4 1 2.83 3.74 0.33 o 1 -4 1 3.84 3.06 0.32 o 2 -4 1 86.78 84.16 1.55 o 3 -4 1 159.35 138.02 2.31 o 4 -4 1 6.86 3.51 0.67 o 5 -4 1 0.57 0.96 0.55 o -6 -3 1 21.34 18.48 1.04 o -5 -3 1 12.95 9.62 0.60 o -4 -3 1 4.24 3.82 0.43 o -3 -3 1 65.31 63.94 1.17 o -2 -3 1 55.63 51.71 1.09 o -1 -3 1 1204.03 1363.19 16.78 o 0 -3 1 652.29 682.65 8.59 o 1 -3 1 497.68 511.07 6.58 o 2 -3 1 352.83 378.93 5.06 o 3 -3 1 157.98 130.15 2.10 o 4 -3 1 377.77 356.79 7.30 o 5 -3 1 6.14 5.88 0.81 o -6 -2 1 2.60 1.20 0.73 o -5 -2 1 289.46 278.21 4.70 o -4 -2 1 36.72 34.63 0.86 o -3 -2 1 742.84 771.98 9.75 o -2 -2 1 182.91 207.10 3.22 o -1 -2 1 1457.52 1386.75 35.77 o 0 -2 1 103.07 90.33 1.33 o 1 -2 1 1199.55 1318.13 16.21 o 2 -2 1 696.87 797.32 9.99 o 3 -2 1 3.71 4.83 0.37 o 4 -2 1 8.69 9.06 0.64 o 5 -2 1 0.04 0.27 0.48 o 6 -2 1 1.16 0.04 0.61 o -6 -1 1 67.51 69.49 1.87 o -5 -1 1 1.55 0.67 0.39 o -4 -1 1 4.13 2.48 0.39 o -3 -1 1 336.89 375.97 4.91 o -2 -1 1 851.51 843.59 19.54 o -1 -1 1 0.14 1.10 0.23 o 0 -1 1 53.11 54.93 1.36 o 1 -1 1 978.28 941.20 11.56 o 3 -1 1 365.84 383.41 5.04 o 4 -1 1 87.10 82.08 1.47 o 5 -1 1 4.24 2.75 0.94 o 6 -1 1 4.65 3.94 0.76 o -6 0 1 3.40 1.62 0.67 o -4 0 1 5.18 5.92 0.52 o -3 0 1 10.60 9.00 0.54 o -2 0 1 100.15 92.32 1.36 o -1 0 1 39.69 34.17 1.22 o 0 0 1 8.51 -0.13 0.67 o 1 0 1 602.54 575.68 10.68 o 2 0 1 24.04 21.53 0.59 o 3 0 1 56.06 56.52 1.01 o 4 0 1 261.05 244.74 3.45 o 5 0 1 871.35 931.14 13.81 o 6 0 1 88.82 100.55 3.01 o -6 1 1 3.20 1.69 0.67 o -5 1 1 80.03 84.02 1.99 o -4 1 1 121.02 110.47 2.97 o -3 1 1 5.26 5.94 0.67 o -2 1 1 6.25 8.76 0.42 o -1 1 1 273.49 275.98 3.52 o 0 1 1 6.87 5.92 0.25 o 1 1 1 316.56 293.48 4.26 o 2 1 1 40.17 42.03 0.76 o 3 1 1 386.33 381.36 5.51 o 4 1 1 43.86 41.38 0.94 o 5 1 1 0.39 0.42 0.23 o 6 1 1 15.45 40.79 4.72 o 7 1 1 11.99 13.77 1.33 o -6 2 1 18.06 20.89 1.53 o -5 2 1 76.82 74.66 2.42 o -4 2 1 23.15 20.66 0.87 o -3 2 1 256.39 270.22 3.73 o -2 2 1 984.73 1103.12 13.70 o -1 2 1 157.01 181.31 3.57 o 0 2 1 331.56 381.29 11.26 o 1 2 1 27.86 30.54 0.56 o 2 2 1 199.12 202.07 2.73 o 3 2 1 257.20 392.80 7.21 o 4 2 1 36.46 70.92 5.67 o 5 2 1 13.62 11.25 0.62 o 6 2 1 20.21 21.30 1.29 o 7 2 1 6.33 7.97 1.28 o -5 3 1 27.86 38.26 1.76 o -4 3 1 174.73 223.84 3.97 o -3 3 1 237.08 244.10 4.13 o -2 3 1 88.00 86.64 1.48 o -1 3 1 201.04 226.85 3.14 o 0 3 1 407.04 370.76 4.80 o 1 3 1 293.85 352.35 12.18 o 2 3 1 8.55 11.43 0.58 o 3 3 1 1.82 2.43 0.67 o 4 3 1 24.02 32.06 0.84 o 5 3 1 42.11 41.82 1.25 o 7 3 1 2.06 1.85 0.71 o -5 4 1 3.73 4.98 0.81 o -4 4 1 15.52 13.30 0.85 o -3 4 1 35.04 48.49 3.92 o -2 4 1 14.89 16.05 0.66 o -1 4 1 56.64 101.85 3.94 o 0 4 1 19.97 19.42 0.69 o 1 4 1 42.12 56.50 1.91 o 2 4 1 7.08 7.56 0.41 o 3 4 1 23.75 25.27 0.71 o 4 4 1 28.24 33.35 1.03 o 5 4 1 49.73 50.68 1.76 o 6 4 1 24.14 21.46 1.75 o -4 5 1 58.73 61.84 2.24 o -3 5 1 11.85 18.07 1.66 o -2 5 1 74.99 71.93 1.46 o 0 5 1 173.88 178.44 3.08 o 1 5 1 25.66 32.57 0.85 o 2 5 1 1.03 1.61 0.31 o 3 5 1 61.94 63.17 2.10 o 4 5 1 173.54 167.36 2.64 o 5 5 1 20.55 30.66 1.11 o 6 5 1 23.65 25.65 1.89 o -3 6 1 1.51 2.06 0.61 o -2 6 1 11.29 13.77 1.09 o -1 6 1 369.95 357.50 5.95 o 0 6 1 1292.78 1202.27 21.81 o 1 6 1 86.78 98.62 2.12 o 2 6 1 284.05 300.80 6.35 o 3 6 1 8.61 11.35 1.00 o 4 6 1 226.84 290.25 6.25 o 5 6 1 143.00 211.06 4.96 o 6 6 1 4.41 6.28 0.95 o -2 7 1 5.60 10.62 1.09 o -1 7 1 126.13 142.89 3.04 o 0 7 1 34.59 38.41 1.72 o 2 7 1 31.92 29.09 2.97 o 3 7 1 26.46 29.98 4.59 o 4 7 1 0.44 2.01 1.21 o 5 7 1 0.75 1.43 1.62 o 0 8 1 19.29 16.60 1.38 o 1 8 1 10.84 19.53 1.43 o 2 8 1 94.49 97.58 3.10 o 3 8 1 39.60 39.35 1.91 o 4 8 1 0.70 0.58 0.65 o -3 -8 2 51.81 49.74 2.15 o -2 -8 2 13.05 12.20 1.19 o -1 -8 2 30.17 36.18 1.81 o 0 -8 2 12.70 15.18 1.33 o -5 -7 2 4.68 3.98 0.81 o -4 -7 2 0.49 -0.78 0.52 o -3 -7 2 0.14 0.07 0.48 o -2 -7 2 13.79 15.14 1.96 o -1 -7 2 96.66 94.05 2.86 o 0 -7 2 21.21 20.86 1.48 o 1 -7 2 13.64 12.36 2.09 o 2 -7 2 30.22 37.87 1.76 o -5 -6 2 11.06 14.05 1.82 o -4 -6 2 6.76 5.57 0.65 o -3 -6 2 1.51 1.03 0.49 o -2 -6 2 68.75 57.60 1.55 o -1 -6 2 0.23 0.25 0.36 o 0 -6 2 16.02 14.41 0.87 o 1 -6 2 54.48 55.59 1.30 o 2 -6 2 180.26 170.83 2.83 o 3 -6 2 5.30 5.58 0.81 o -6 -5 2 1.13 1.11 0.61 o -5 -5 2 30.06 29.72 1.44 o -4 -5 2 827.64 786.45 11.82 o -3 -5 2 776.37 759.20 11.40 o -2 -5 2 205.73 204.34 3.55 o -1 -5 2 701.90 708.15 12.87 o 0 -5 2 432.59 408.37 5.51 o 1 -5 2 1808.08 1747.74 21.78 o 2 -5 2 171.39 161.12 2.65 o 3 -5 2 65.07 65.18 2.10 o 4 -5 2 0.55 0.05 0.52 o -6 -4 2 1.22 1.67 0.61 o -5 -4 2 21.87 22.46 0.96 o -4 -4 2 0.77 0.16 0.39 o -3 -4 2 71.62 61.46 2.14 o -2 -4 2 63.38 56.81 1.78 o -1 -4 2 33.67 36.64 0.91 o 0 -4 2 8.09 8.62 0.42 o 1 -4 2 9.81 5.66 0.41 o 2 -4 2 0.15 0.48 0.28 o 3 -4 2 6.79 6.01 0.49 o 4 -4 2 40.92 41.16 1.72 o 5 -4 2 2.78 3.07 0.75 o -6 -3 2 6.29 3.24 0.94 o -5 -3 2 16.11 13.61 1.00 o -4 -3 2 196.59 197.12 2.95 o -3 -3 2 83.01 76.78 1.50 o -2 -3 2 359.56 397.73 5.18 o -1 -3 2 505.60 565.01 7.21 o 0 -3 2 40.01 40.18 0.78 o 1 -3 2 0.23 0.10 0.21 o 2 -3 2 1.54 2.88 0.32 o 3 -3 2 1.61 0.50 0.26 o 4 -3 2 41.62 29.97 1.89 o 5 -3 2 16.91 14.04 1.15 o -6 -2 2 3.63 5.08 0.65 o -5 -2 2 101.42 95.14 2.58 o -4 -2 2 86.52 83.92 1.71 o -3 -2 2 9.13 6.61 0.39 o -2 -2 2 16.72 15.97 0.47 o -1 -2 2 50.17 47.37 0.99 o 0 -2 2 370.43 377.16 4.79 o 1 -2 2 51.20 35.91 0.71 o 2 -2 2 395.74 446.00 5.77 o 3 -2 2 8.14 9.88 0.51 o 4 -2 2 340.60 345.40 7.29 o 5 -2 2 101.24 94.24 2.81 o 6 -2 2 50.58 62.49 2.39 o -6 -1 2 3.27 2.31 0.55 o -5 -1 2 19.65 19.39 0.93 o -4 -1 2 116.07 115.91 2.29 o -3 -1 2 426.34 483.80 6.24 o -2 -1 2 272.12 317.24 4.73 o -1 -1 2 135.86 133.68 1.80 o 0 -1 2 1.46 1.43 0.23 o 1 -1 2 25.25 37.14 0.86 o 2 -1 2 78.36 103.32 3.49 o 3 -1 2 219.99 254.46 3.47 o 4 -1 2 102.65 98.80 1.73 o 5 -1 2 55.04 51.95 1.91 o 6 -1 2 8.61 10.72 1.35 o -6 0 2 16.23 18.79 1.05 o -5 0 2 11.56 9.77 0.72 o -4 0 2 6.10 6.98 0.57 o -3 0 2 43.94 48.96 1.17 o -2 0 2 550.44 540.00 7.90 o -1 0 2 204.56 225.82 3.72 o 0 0 2 79.06 81.24 1.08 o 1 0 2 373.79 359.34 5.22 o 2 0 2 69.18 68.64 1.21 o 3 0 2 0.16 -0.09 0.16 o 4 0 2 19.25 22.59 0.70 o 5 0 2 4.98 4.58 0.71 o 6 0 2 2.99 1.42 0.67 o -6 1 2 36.30 32.02 2.29 o -5 1 2 302.13 299.76 5.14 o -4 1 2 786.82 753.44 11.27 o -3 1 2 33.17 32.17 1.57 o -2 1 2 80.68 70.72 1.38 o -1 1 2 31.52 29.27 0.61 o 0 1 2 277.78 262.23 3.30 o 1 1 2 1231.17 1211.99 16.98 o 2 1 2 22.77 24.27 0.59 o 3 1 2 19.07 34.83 1.48 o 4 1 2 0.53 0.40 0.25 o 5 1 2 18.14 20.60 0.74 o 6 1 2 5.91 5.94 1.08 o 7 1 2 4.35 2.83 1.21 o -6 2 2 5.48 6.89 1.05 o -5 2 2 5.21 3.72 0.52 o -4 2 2 4.75 5.18 0.53 o -3 2 2 104.55 101.83 2.02 o -2 2 2 304.09 300.82 8.51 o -1 2 2 153.63 140.82 2.70 o 0 2 2 927.88 898.76 11.10 o 1 2 2 0.81 1.65 0.15 o 2 2 2 5.64 7.89 0.35 o 3 2 2 451.93 473.05 6.12 o 4 2 2 353.86 382.53 5.13 o 5 2 2 34.77 33.55 0.92 o 6 2 2 0.33 0.74 1.21 o 7 2 2 9.60 9.25 1.15 o -5 3 2 0.46 0.74 0.52 o -4 3 2 33.59 31.08 1.23 o -3 3 2 44.29 43.80 1.27 o -2 3 2 22.27 29.40 0.83 o -1 3 2 506.68 550.81 7.07 o 0 3 2 356.77 374.41 4.84 o 1 3 2 70.45 63.83 1.04 o 2 3 2 71.89 68.13 1.15 o 3 3 2 21.88 35.95 6.82 o 4 3 2 22.07 33.39 2.43 o 5 3 2 14.13 12.76 0.86 o 6 3 2 3.47 6.21 1.08 o 7 3 2 1.55 1.48 0.71 o -5 4 2 53.64 58.94 2.29 o -4 4 2 47.55 44.18 1.43 o -3 4 2 597.21 533.61 10.02 o -2 4 2 72.63 56.52 1.19 o -1 4 2 381.86 389.64 5.21 o 0 4 2 115.98 117.88 1.82 o 1 4 2 701.43 759.08 9.58 o 2 4 2 501.79 529.41 6.82 o 3 4 2 0.17 0.14 0.22 o 4 4 2 40.62 45.44 1.13 o 5 4 2 19.38 19.97 0.86 o 6 4 2 0.55 1.15 0.40 o -4 5 2 14.87 17.96 1.34 o -3 5 2 15.18 10.38 0.74 o -2 5 2 214.44 204.58 3.15 o -1 5 2 45.49 42.94 1.04 o 0 5 2 30.55 33.01 0.86 o 1 5 2 18.00 18.96 0.80 o 2 5 2 26.64 26.84 0.93 o 3 5 2 31.63 32.71 1.76 o 5 5 2 38.08 41.40 2.69 o 6 5 2 8.71 8.30 2.23 o -3 6 2 79.80 80.00 2.62 o -2 6 2 54.48 51.38 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