#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:36:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181262 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/40/2234037.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_2234037_Fobs loop_ _publ_author_name 'He, Xue-Jun' 'Qiu, Jiang-Kai' 'Jia, Yu-Chi' 'Wang, De-Cai' 'Ou-Yang, Ping-Kai' _publ_section_title ; 2-(Hydroxymethyl)pyridin-3-ol ; _journal_coeditor_code XU5437 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o722 _journal_volume 68 _journal_year 2012 _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 100.300 _cell_angle_gamma 90.000 _cell_length_a 7.0430 _cell_length_b 7.1280 _cell_length_c 12.2640 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8350 _cod_data_source_file xu5437Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 69.57 _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 3950.73 4075.77 35.67 o 4 0 0 503.39 503.00 3.04 o 6 0 0 404.63 426.64 3.62 o 8 0 0 1.18 0.40 1.11 o 1 1 0 939.24 924.68 8.56 o 2 1 0 9.79 12.28 0.72 o 3 1 0 359.57 370.44 3.73 o 4 1 0 94.23 101.14 2.20 o 5 1 0 115.64 106.31 6.15 o 6 1 0 1.84 2.56 0.49 o 7 1 0 0.40 1.00 0.47 o 8 1 0 1.85 1.92 0.56 o 0 2 0 670.92 548.93 7.65 o 1 2 0 75.78 73.56 3.44 o 2 2 0 800.12 776.72 12.70 o 3 2 0 50.59 59.87 2.31 o 4 2 0 468.86 525.74 2.30 o 5 2 0 3.27 2.59 0.40 o 6 2 0 16.53 14.27 0.99 o 7 2 0 1.19 1.51 0.47 o 8 2 0 0.17 0.64 0.51 o 1 3 0 3.04 2.36 0.23 o 2 3 0 19.99 22.56 0.79 o 3 3 0 1.67 3.43 0.39 o 4 3 0 82.54 83.71 4.35 o 5 3 0 193.77 200.99 11.06 o 6 3 0 84.37 88.37 1.72 o 7 3 0 9.33 10.49 0.67 o 0 4 0 16.14 17.47 0.46 o 1 4 0 219.56 209.95 6.67 o 2 4 0 327.51 340.42 12.91 o 3 4 0 2.99 2.89 0.75 o 4 4 0 4.92 5.37 0.84 o 5 4 0 2.00 3.03 0.95 o 6 4 0 0.05 0.32 0.50 o 7 4 0 1.66 2.40 0.53 o 1 5 0 160.87 160.81 6.37 o 2 5 0 27.20 26.05 0.99 o 3 5 0 0.08 0.27 0.36 o 4 5 0 6.02 5.55 0.51 o 5 5 0 4.61 7.25 0.99 o 6 5 0 0.68 1.44 1.35 o 0 6 0 21.02 21.03 0.68 o 1 6 0 19.63 18.38 1.28 o 2 6 0 33.00 31.94 2.31 o 3 6 0 86.03 82.94 6.29 o 4 6 0 58.36 59.33 3.51 o 5 6 0 25.18 28.96 1.16 o 1 7 0 6.80 6.00 0.54 o 2 7 0 11.66 11.67 1.00 o 3 7 0 3.10 1.74 0.54 o 4 7 0 3.31 2.61 0.85 o 0 8 0 150.30 157.49 2.80 o 1 8 0 7.83 8.61 0.78 o 2 8 0 10.33 10.81 0.73 o -7 0 1 30.50 30.96 1.20 o -5 0 1 0.05 -0.04 0.44 o -3 0 1 103.84 113.05 1.16 o -1 0 1 1123.00 1137.44 12.36 o 1 0 1 4840.18 4545.11 33.67 o 3 0 1 470.59 456.12 2.53 o 5 0 1 17.10 13.73 0.72 o 7 0 1 173.93 166.41 2.68 o -8 1 1 2.42 2.39 1.04 o -7 1 1 3.80 3.78 0.77 o -6 1 1 185.47 187.06 4.04 o -5 1 1 74.42 75.77 0.93 o -4 1 1 356.69 385.40 8.97 o -3 1 1 0.48 0.84 0.21 o -2 1 1 859.50 821.25 9.45 o -1 1 1 616.02 544.83 10.10 o 0 1 1 2.49 13.63 0.29 o 1 1 1 148.27 167.03 3.89 o 2 1 1 0.25 0.59 0.24 o 3 1 1 43.10 36.55 0.66 o 4 1 1 28.25 29.87 0.60 o 5 1 1 183.50 186.16 1.93 o 6 1 1 287.64 289.95 2.15 o 7 1 1 4.60 4.73 1.05 o 8 1 1 7.34 7.11 1.14 o -8 2 1 22.21 21.17 1.31 o -7 2 1 19.47 20.22 1.87 o -6 2 1 146.36 152.24 7.39 o -5 2 1 402.41 415.84 12.07 o -4 2 1 122.26 132.90 4.07 o -3 2 1 3.26 2.47 0.31 o -2 2 1 524.85 509.26 9.71 o -1 2 1 78.81 79.72 2.24 o 0 2 1 2940.45 2788.71 20.08 o 1 2 1 735.62 714.77 8.86 o 2 2 1 490.83 522.03 5.06 o 3 2 1 71.66 78.27 2.94 o 4 2 1 5.47 6.39 0.52 o 5 2 1 15.46 16.38 0.58 o 6 2 1 5.40 6.66 0.50 o 7 2 1 2.57 2.65 0.67 o -7 3 1 2.85 4.18 0.58 o -6 3 1 57.29 58.97 3.24 o -5 3 1 77.59 78.25 2.57 o -4 3 1 64.46 66.77 1.90 o -3 3 1 127.17 125.63 5.50 o -2 3 1 121.50 127.66 7.78 o -1 3 1 105.78 100.22 2.30 o 0 3 1 337.16 326.44 2.46 o 1 3 1 2.47 2.46 0.24 o 2 3 1 114.99 139.62 2.34 o 3 3 1 32.15 36.16 2.48 o 4 3 1 5.09 5.48 0.40 o 5 3 1 0.01 0.27 0.57 o 6 3 1 1.07 1.11 0.43 o 7 3 1 15.15 16.87 0.78 o -7 4 1 3.74 4.12 0.56 o -6 4 1 0.02 -0.21 0.45 o -5 4 1 0.07 0.37 0.76 o -4 4 1 0.17 -0.15 0.35 o -3 4 1 9.51 9.45 0.43 o -2 4 1 1.23 3.17 0.48 o -1 4 1 606.33 627.93 22.23 o 0 4 1 7.29 7.44 0.25 o 1 4 1 27.79 21.83 1.13 o 2 4 1 174.71 170.58 7.15 o 3 4 1 3.83 4.57 0.37 o 4 4 1 27.75 29.94 2.31 o 5 4 1 31.25 28.66 2.09 o 6 4 1 0.07 -0.15 0.44 o 7 4 1 4.59 5.17 0.63 o -6 5 1 0.02 0.11 0.76 o -5 5 1 5.79 4.82 0.56 o -4 5 1 6.57 5.86 0.51 o -3 5 1 53.19 51.57 3.75 o -2 5 1 323.94 325.55 22.11 o -1 5 1 139.28 136.92 5.72 o 0 5 1 0.00 -0.09 0.22 o 1 5 1 169.97 179.57 4.76 o 2 5 1 9.77 9.14 0.88 o 3 5 1 21.23 22.36 0.85 o 4 5 1 67.94 64.64 5.36 o 5 5 1 1.37 1.61 0.50 o 6 5 1 0.27 0.06 0.48 o -5 6 1 40.45 39.92 2.77 o -4 6 1 26.59 26.51 2.23 o -3 6 1 7.31 7.14 0.54 o -2 6 1 14.54 14.16 1.21 o -1 6 1 0.31 0.19 0.39 o 0 6 1 9.87 10.15 0.87 o 1 6 1 25.36 27.25 0.72 o 2 6 1 10.72 11.06 1.03 o 3 6 1 31.54 30.35 1.76 o 4 6 1 15.34 14.56 0.85 o 5 6 1 7.40 5.93 0.89 o -4 7 1 0.11 -0.15 0.48 o -3 7 1 0.29 -0.13 0.72 o -2 7 1 6.08 6.52 0.55 o -1 7 1 28.62 29.24 1.48 o 0 7 1 66.26 68.73 1.00 o 1 7 1 1.51 2.35 0.77 o 2 7 1 7.83 8.68 1.60 o 3 7 1 7.05 5.89 0.98 o 4 7 1 1.28 0.74 0.49 o -2 8 1 0.52 -0.43 0.53 o -1 8 1 6.90 6.50 0.62 o 0 8 1 11.11 11.94 0.57 o 1 8 1 2.27 1.91 0.58 o 2 8 1 4.42 4.63 0.65 o -8 0 2 0.01 0.29 0.66 o -6 0 2 0.34 -0.86 0.57 o -4 0 2 266.97 337.25 2.38 o -2 0 2 283.26 270.87 1.65 o 0 0 2 18.23 16.59 0.22 o 2 0 2 11.04 10.95 0.47 o 4 0 2 0.62 0.89 0.39 o 6 0 2 59.00 58.72 1.50 o 8 0 2 2.67 2.73 0.83 o -8 1 2 0.02 -0.49 0.51 o -7 1 2 1.71 1.04 0.45 o -6 1 2 2.56 3.47 0.42 o -5 1 2 28.35 25.54 0.63 o -4 1 2 181.23 201.65 2.09 o -3 1 2 802.82 792.62 10.72 o -2 1 2 84.82 76.34 1.73 o -1 1 2 190.31 187.04 2.36 o 0 1 2 4034.66 4016.16 19.04 o 1 1 2 3580.80 3454.57 94.01 o 2 1 2 21.55 28.32 0.41 o 3 1 2 419.48 447.67 2.72 o 4 1 2 52.03 50.36 1.61 o 5 1 2 114.92 117.78 2.30 o 6 1 2 284.20 288.77 8.07 o 7 1 2 6.16 6.84 0.62 o -8 2 2 4.96 4.36 0.61 o -7 2 2 13.84 14.73 0.66 o -6 2 2 59.70 57.56 1.02 o -5 2 2 156.80 159.94 7.22 o -4 2 2 44.98 45.59 2.08 o -3 2 2 78.97 79.31 2.68 o -2 2 2 299.78 299.91 8.21 o -1 2 2 753.01 654.85 8.65 o 0 2 2 2058.20 2027.60 11.43 o 1 2 2 3300.75 3317.41 23.50 o 2 2 2 131.44 149.49 3.43 o 3 2 2 141.47 136.86 2.93 o 4 2 2 2.98 2.23 0.37 o 5 2 2 1.71 2.15 0.38 o 6 2 2 0.03 0.31 0.39 o 7 2 2 20.46 17.94 0.93 o -7 3 2 22.75 22.78 1.00 o -6 3 2 2.71 3.14 0.50 o -5 3 2 0.10 0.19 0.62 o -4 3 2 0.32 0.78 0.72 o -3 3 2 24.48 21.65 1.81 o -2 3 2 42.76 41.80 2.57 o -1 3 2 3.17 4.28 0.30 o 0 3 2 0.64 1.63 0.16 o 1 3 2 1202.88 1137.36 20.71 o 2 3 2 211.83 240.24 5.55 o 3 3 2 19.77 15.49 0.48 o 4 3 2 86.73 94.74 5.05 o 5 3 2 60.40 64.25 1.08 o 6 3 2 3.29 4.55 0.52 o 7 3 2 8.91 11.32 0.67 o -7 4 2 3.76 3.47 0.62 o -6 4 2 66.54 66.75 4.47 o -5 4 2 40.45 40.11 1.06 o -4 4 2 17.79 19.18 1.65 o -3 4 2 34.01 38.23 2.86 o -2 4 2 12.40 14.52 1.31 o -1 4 2 9.55 9.65 0.90 o 0 4 2 25.60 22.42 0.58 o 1 4 2 138.58 139.71 5.95 o 2 4 2 15.27 14.17 0.54 o 3 4 2 0.01 0.18 0.42 o 4 4 2 120.41 111.48 6.63 o 5 4 2 10.55 11.55 0.59 o 6 4 2 0.51 0.02 0.64 o 7 4 2 3.29 5.38 0.62 o -6 5 2 13.02 15.42 0.71 o -5 5 2 119.53 124.97 9.74 o -4 5 2 1.03 1.56 0.39 o -3 5 2 0.01 0.48 0.35 o -2 5 2 77.27 78.82 5.54 o -1 5 2 99.19 100.11 3.83 o 0 5 2 64.83 61.87 0.61 o 1 5 2 39.29 38.23 2.68 o 2 5 2 227.59 223.04 13.00 o 3 5 2 2.31 2.82 0.40 o 4 5 2 88.29 80.99 4.64 o 5 5 2 55.78 46.72 3.71 o 6 5 2 8.27 9.00 0.66 o -6 6 2 1.16 1.76 0.61 o -5 6 2 21.58 23.94 1.00 o -4 6 2 1.79 2.01 0.48 o -3 6 2 59.60 61.91 4.26 o -2 6 2 4.70 5.16 0.54 o -1 6 2 174.50 183.17 1.63 o 0 6 2 28.07 27.47 0.53 o 1 6 2 20.77 21.85 0.68 o 2 6 2 43.01 41.58 1.97 o 3 6 2 19.04 21.56 1.27 o 4 6 2 6.74 3.80 0.56 o 5 6 2 6.49 6.94 0.65 o -4 7 2 0.20 0.08 0.53 o -3 7 2 1.27 1.63 0.49 o -2 7 2 31.05 35.11 2.97 o -1 7 2 26.26 26.40 0.83 o 0 7 2 150.96 154.93 1.31 o 1 7 2 111.30 106.27 5.17 o 2 7 2 18.30 19.28 0.89 o 3 7 2 7.83 7.85 0.61 o 4 7 2 12.20 14.48 0.77 o -2 8 2 2.65 3.19 1.00 o -1 8 2 10.15 9.87 1.88 o 0 8 2 16.83 18.33 0.58 o 1 8 2 27.63 28.41 0.97 o 2 8 2 0.03 0.48 0.50 o -7 0 3 94.99 82.86 1.86 o -5 0 3 3.19 3.16 0.48 o -3 0 3 42.07 45.49 1.02 o -1 0 3 223.24 230.05 1.37 o 1 0 3 0.23 1.00 0.30 o 3 0 3 0.40 0.34 0.33 o 5 0 3 111.20 115.85 1.77 o 7 0 3 21.56 18.85 1.13 o -8 1 3 14.51 13.92 0.74 o -7 1 3 23.82 25.36 0.79 o -6 1 3 6.53 7.35 0.48 o -5 1 3 6.09 6.71 0.41 o -4 1 3 349.54 359.02 5.25 o -3 1 3 329.55 373.42 8.73 o -2 1 3 669.15 581.09 13.70 o -1 1 3 367.70 355.49 6.13 o 0 1 3 3388.95 3548.78 67.25 o 1 1 3 1072.90 1061.96 45.36 o 2 1 3 595.83 577.00 8.79 o 3 1 3 99.06 110.52 0.95 o 4 1 3 2.16 1.85 0.32 o 5 1 3 17.60 17.78 0.60 o 6 1 3 62.56 67.09 1.18 o 7 1 3 66.86 64.54 1.41 o -8 2 3 4.10 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3 567.86 580.97 20.38 o 2 4 3 235.32 241.20 7.37 o 3 4 3 16.73 14.85 0.55 o 4 4 3 57.26 52.62 2.28 o 5 4 3 2.87 2.53 0.48 o 6 4 3 0.25 -0.19 0.49 o -6 5 3 51.03 49.25 5.23 o -5 5 3 99.49 100.43 8.31 o -4 5 3 72.64 73.96 7.26 o -3 5 3 37.70 36.42 2.04 o -2 5 3 8.36 9.04 0.51 o -1 5 3 7.90 10.47 2.64 o 0 5 3 48.91 47.40 0.57 o 1 5 3 33.85 31.23 1.63 o 2 5 3 0.30 0.94 0.37 o 3 5 3 9.04 9.09 0.53 o 4 5 3 0.24 0.02 0.44 o 5 5 3 28.88 25.52 1.23 o 6 5 3 1.61 2.28 0.52 o -5 6 3 36.38 39.45 3.01 o -4 6 3 0.04 1.23 0.48 o -3 6 3 12.23 13.55 0.64 o -2 6 3 1.56 0.89 0.53 o -1 6 3 99.73 98.49 3.53 o 0 6 3 199.99 199.01 2.74 o 1 6 3 37.60 37.75 0.90 o 2 6 3 1.45 0.87 0.47 o 3 6 3 11.27 10.62 1.36 o 4 6 3 4.07 2.80 0.86 o 5 6 3 4.36 5.50 1.16 o -4 7 3 5.34 5.77 0.59 o -3 7 3 21.14 21.60 2.11 o -2 7 3 4.03 4.45 0.82 o -1 7 3 0.00 -0.37 0.46 o 0 7 3 105.61 110.79 1.59 o 1 7 3 24.02 25.61 0.91 o 2 7 3 29.98 32.80 0.94 o 3 7 3 0.47 0.38 0.54 o 4 7 3 3.06 4.25 0.92 o -2 8 3 0.85 1.26 0.50 o -1 8 3 6.94 6.97 0.64 o 0 8 3 21.86 22.60 0.63 o 1 8 3 3.75 3.95 0.62 o 2 8 3 13.52 14.39 0.78 o -8 0 4 0.47 0.68 0.69 o -6 0 4 283.38 266.33 2.82 o -4 0 4 569.89 613.40 3.48 o -2 0 4 4.36 4.79 0.35 o 0 0 4 115.00 99.88 2.95 o 2 0 4 35.82 39.47 0.76 o 4 0 4 121.84 126.34 1.67 o 6 0 4 312.52 334.05 3.52 o -8 1 4 0.71 -0.18 0.53 o -7 1 4 24.63 20.50 0.79 o -6 1 4 11.95 11.16 0.54 o -5 1 4 16.44 16.92 0.54 o -4 1 4 181.04 204.74 2.24 o -3 1 4 12.45 7.46 0.32 o -2 1 4 2.47 1.15 0.73 o -1 1 4 1851.07 1920.62 62.98 o 0 1 4 214.85 228.97 2.62 o 1 1 4 451.58 454.73 12.09 o 2 1 4 393.85 429.82 3.12 o 3 1 4 212.57 226.23 3.25 o 4 1 4 3.02 3.71 0.36 o 5 1 4 1.33 1.38 0.40 o 6 1 4 35.35 35.19 0.91 o 7 1 4 34.80 37.08 1.51 o -8 2 4 0.03 0.32 0.60 o -7 2 4 27.40 25.34 1.41 o -6 2 4 7.74 6.70 0.53 o -5 2 4 108.32 107.90 5.86 o -4 2 4 29.48 29.51 0.93 o -3 2 4 227.09 238.22 9.55 o -2 2 4 39.54 42.06 0.60 o -1 2 4 17.86 13.60 0.37 o 0 2 4 0.43 -0.04 0.14 o 1 2 4 2.00 1.82 0.41 o 2 2 4 795.74 760.45 33.11 o 3 2 4 10.76 15.21 0.47 o 4 2 4 32.85 32.87 1.26 o 5 2 4 14.20 11.94 0.59 o 6 2 4 13.07 12.37 0.67 o 7 2 4 5.57 7.60 0.60 o -7 3 4 7.05 8.72 0.99 o -6 3 4 83.76 83.80 5.07 o -5 3 4 14.64 15.00 1.22 o -4 3 4 55.72 57.48 2.87 o -3 3 4 4.20 6.07 0.56 o -2 3 4 9.13 8.90 0.37 o -1 3 4 45.59 47.15 0.78 o 0 3 4 1051.97 983.53 24.61 o 1 3 4 936.67 852.05 46.70 o 2 3 4 48.40 50.79 0.80 o 3 3 4 12.36 11.30 0.47 o 4 3 4 25.12 22.15 1.12 o 5 3 4 70.20 60.39 1.49 o 6 3 4 8.91 9.54 0.62 o 7 3 4 38.67 38.16 1.11 o -7 4 4 1.41 1.62 0.54 o -6 4 4 1.86 1.60 0.49 o -5 4 4 100.36 102.66 8.69 o -4 4 4 22.41 25.50 2.27 o -3 4 4 0.01 0.40 0.32 o -2 4 4 13.59 10.23 0.45 o -1 4 4 30.88 30.69 0.63 o 0 4 4 0.04 0.62 0.54 o 1 4 4 109.29 105.09 3.37 o 2 4 4 159.50 165.68 6.11 o 3 4 4 12.51 12.22 0.54 o 4 4 4 4.24 2.21 0.43 o 5 4 4 21.15 17.15 1.35 o 6 4 4 1.84 1.80 0.54 o -6 5 4 7.74 6.84 1.91 o -5 5 4 1.35 0.61 0.55 o -4 5 4 74.90 76.39 6.23 o -3 5 4 0.90 1.38 0.85 o -2 5 4 37.00 35.71 1.98 o -1 5 4 9.54 9.59 0.93 o 0 5 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