#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210911.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_2210911_Fobs loop_ _publ_author_name 'Mantero, D\'eborah Gonz\'alez' 'Altaf, Muhammad' 'Neels, Antonia' 'Stoeckli-Evans, Helen' _publ_section_title ; Pyridin-4-ylmethanediol: the hydrated form of isonicotinaldehyde ; _journal_coeditor_code BV2038 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5204 _journal_page_last o5206 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.764 _cell_angle_beta 69.546 _cell_angle_gamma 67.036 _cell_length_a 6.3197 _cell_length_b 6.9904 _cell_length_c 7.5711 _exptl_crystal_F_000 132.00 _reflns_d_resolution_high 0.7208 _[local]_cod_data_source_file bv2038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DG45-2 TEMP -120DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 32.25 _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 0 339.31 312.20 2.44 o 2 0 0 11.65 11.83 0.44 o 3 0 0 17.50 16.69 0.45 o 4 0 0 9.16 9.03 0.35 o 5 0 0 1.90 2.54 0.32 o 6 0 0 32.25 33.17 0.64 o 7 0 0 0.45 0.46 0.32 o -7 1 0 0.13 0.22 0.37 o -6 1 0 7.08 7.72 0.34 o -5 1 0 33.36 38.59 0.77 o -4 1 0 19.08 20.49 0.45 o -3 1 0 65.58 64.88 0.71 o -2 1 0 56.86 58.47 0.81 o 0 1 0 0.40 1.76 0.39 o 2 1 0 215.74 209.29 1.08 o 3 1 0 37.04 32.36 0.40 o 4 1 0 27.03 27.29 0.37 o 5 1 0 8.27 8.97 0.30 o 6 1 0 0.31 0.55 0.28 o 7 1 0 5.45 6.75 0.41 o -6 2 0 44.47 47.80 1.24 o -5 2 0 5.06 5.81 0.35 o -4 2 0 6.99 7.20 0.34 o -3 2 0 0.93 0.95 0.25 o -2 2 0 83.73 84.07 0.86 o -1 2 0 120.88 119.16 2.14 o 1 2 0 153.33 134.07 3.66 o 2 2 0 265.57 251.92 0.99 o 3 2 0 95.41 98.06 1.45 o 4 2 0 0.19 0.42 0.25 o 5 2 0 1.46 1.54 0.31 o 6 2 0 7.48 6.63 0.30 o 7 2 0 5.23 5.26 0.40 o 8 2 0 18.80 15.72 0.72 o -6 3 0 13.14 11.85 0.71 o -5 3 0 29.03 32.43 0.69 o -4 3 0 17.29 16.73 0.54 o -3 3 0 22.78 19.71 0.54 o -2 3 0 0.60 0.11 0.43 o -1 3 0 827.55 787.60 9.98 o 0 3 0 6.04 5.95 0.24 o 1 3 0 90.72 88.06 2.30 o 2 3 0 187.41 188.24 3.43 o 3 3 0 9.22 11.93 0.44 o 4 3 0 34.90 29.63 1.13 o 5 3 0 3.87 3.99 0.32 o 6 3 0 3.03 3.15 0.28 o 7 3 0 10.21 11.83 0.55 o 8 3 0 23.81 23.19 3.86 o -5 4 0 3.96 3.34 0.60 o -4 4 0 0.69 0.43 0.51 o -3 4 0 5.56 5.10 0.49 o -2 4 0 56.87 61.41 0.70 o -1 4 0 19.79 19.66 0.38 o 0 4 0 816.01 817.29 2.52 o 1 4 0 13.12 15.50 0.35 o 2 4 0 332.07 342.81 9.41 o 3 4 0 66.01 71.48 1.96 o 4 4 0 2.06 1.72 0.21 o 5 4 0 6.00 5.94 0.27 o 6 4 0 0.37 0.03 0.33 o 7 4 0 7.02 8.23 0.39 o 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23.77 20.88 2.44 o 1 -4 9 5.12 3.59 1.53 o 2 -4 9 1.41 1.48 0.31 o -1 -3 9 11.50 12.02 0.74 o 0 -3 9 7.48 6.56 0.36 o 1 -3 9 1.02 0.54 0.41 o 2 -3 9 22.21 25.61 0.42 o 3 -3 9 5.13 4.88 0.32 o -1 -2 9 12.46 11.11 0.48 o 0 -2 9 17.62 19.70 0.53 o 1 -2 9 3.08 4.02 0.71 o 2 -2 9 7.12 7.10 0.35 o 3 -2 9 0.46 0.47 0.26 o 4 -2 9 0.24 0.36 0.36 o -1 -1 9 6.70 7.27 0.59 o 0 -1 9 6.76 6.82 0.99 o 1 -1 9 5.06 5.46 0.32 o 2 -1 9 5.19 6.59 0.37 o 3 -1 9 1.86 2.52 0.28 o 4 -1 9 56.23 57.07 2.52 o 5 -1 9 3.67 2.89 0.36 o -1 0 9 3.33 3.78 0.43 o 0 0 9 6.50 8.02 0.95 o 1 0 9 0.91 0.89 0.36 o 2 0 9 14.81 15.62 0.34 o 3 0 9 16.61 19.95 0.40 o 4 0 9 0.24 0.21 0.31 o 5 0 9 31.16 33.92 1.36 o 6 0 9 0.00 0.12 0.44 o -1 1 9 1.63 2.58 0.57 o 0 1 9 0.43 0.48 0.28 o 1 1 9 5.17 5.31 0.40 o 2 1 9 3.90 3.33 0.30 o 3 1 9 0.96 1.47 0.29 o 4 1 9 100.67 115.64 0.84 o 5 1 9 4.89 4.83 0.31 o 6 1 9 17.37 15.50 1.33 o 0 2 9 1.75 2.10 0.35 o 1 2 9 15.98 14.70 0.37 o 2 2 9 11.90 12.55 0.34 o 3 2 9 40.18 46.60 0.91 o 4 2 9 0.01 0.01 0.26 o 5 2 9 36.79 38.69 1.35 o 6 2 9 1.43 0.87 0.34 o 0 3 9 1.30 0.94 0.43 o 1 3 9 0.97 0.99 0.29 o 2 3 9 22.19 23.62 1.08 o 3 3 9 1.67 2.08 0.25 o 4 3 9 85.12 94.60 2.50 o 5 3 9 0.76 0.76 0.27 o 6 3 9 12.15 10.78 1.06 o 1 4 9 21.50 15.62 0.37 o 2 4 9 3.28 2.92 0.35 o 3 4 9 27.82 31.77 2.61 o 4 4 9 2.67 2.65 0.29 o 5 4 9 19.79 19.73 1.31 o 6 4 9 5.62 5.87 0.44 o 3 5 9 2.78 2.42 0.31 o 4 5 9 31.33 32.27 3.27 o 5 5 9 0.42 0.25 0.30 o 6 5 9 3.02 1.93 0.45 o 2 -2 10 30.17 31.72 2.01 o 1 -1 10 41.65 40.83 2.85 o 2 -1 10 11.52 12.87 0.65 o 3 -1 10 2.48 1.90 0.62 o 4 -1 10 0.39 0.11 0.39 o 1 0 10 28.27 26.77 1.49 o 2 0 10 7.41 9.88 0.36 o 3 0 10 1.73 1.57 0.33 o 4 0 10 20.68 22.55 1.66 o 1 1 10 31.56 33.00 1.71 o 2 1 10 31.63 35.87 3.79 o 3 1 10 1.15 1.12 0.28 o 4 1 10 0.51 0.52 0.28 o 5 1 10 32.36 28.92 1.32 o 2 2 10 0.21 0.14 0.34 o 3 2 10 0.72 0.45 0.42 o 4 2 10 15.78 16.08 0.66 o 5 2 10 0.02 0.09 0.42 o 3 3 10 3.48 3.44 0.28 o 4 3 10 0.08 0.25 0.31 o 5 3 10 12.25 13.43 1.75 o