#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012901.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_2012901_Fobs loop_ _publ_author_name 'Fernandes, Christiane' 'Wardell, James L.' 'Skakle, Janet M. S.' _publ_section_title ; Hydrogen bonding in 2-(hydroxymethyl)-1,3-propanediol and N,N'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o499 _journal_page_last o502 _journal_volume 58 _journal_year 2002 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.911 _cell_angle_gamma 90.000 _cell_length_a 4.8066 _cell_length_b 9.5179 _cell_length_c 6.1346 _exptl_crystal_F_000 116.00 _reflns_d_resolution_high 0.7711 _[local]_cod_data_source_file sk1567VIsup2.hkl _[local]_cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 36.33 _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' '-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 0 407.77 436.85 14.31 o 2 0 0 137.47 163.66 4.99 o 3 0 0 88.73 81.80 3.93 o 4 0 0 16.83 18.35 1.35 o 5 0 0 15.00 16.29 1.57 o 1 1 0 722.50 674.59 15.49 o 2 1 0 3.73 2.31 0.11 o 3 1 0 7.69 10.05 0.30 o 4 1 0 2.37 2.22 0.14 o 5 1 0 1.88 1.95 0.33 o 0 2 0 18.78 19.53 0.43 o 1 2 0 225.11 192.45 3.69 o 2 2 0 121.13 131.63 2.78 o 3 2 0 0.37 0.22 0.11 o 4 2 0 15.46 15.97 0.53 o 5 2 0 2.57 2.26 0.32 o 1 3 0 52.99 60.04 1.27 o 2 3 0 86.68 75.49 1.34 o 3 3 0 94.97 107.84 2.26 o 4 3 0 0.01 -0.12 0.12 o 5 3 0 7.27 7.54 0.63 o 0 4 0 744.92 730.99 14.48 o 1 4 0 83.33 77.33 1.44 o 2 4 0 187.12 199.16 4.16 o 3 4 0 125.72 128.44 2.73 o 4 4 0 96.29 101.32 3.04 o 5 4 0 0.06 0.04 0.15 o 1 5 0 13.06 12.67 0.28 o 2 5 0 27.68 30.28 0.77 o 3 5 0 45.29 45.82 1.43 o 4 5 0 0.10 -0.07 0.13 o 5 5 0 3.33 3.03 0.48 o 0 6 0 2.82 3.70 0.16 o 1 6 0 83.06 86.21 1.54 o 2 6 0 31.42 32.70 0.82 o 3 6 0 0.38 0.37 0.21 o 4 6 0 4.64 4.45 0.87 o 5 6 0 0.38 0.76 0.37 o 1 7 0 83.99 81.58 1.60 o 2 7 0 10.52 9.04 0.34 o 3 7 0 3.32 2.02 0.24 o 4 7 0 1.23 1.93 0.57 o 0 8 0 472.91 508.31 15.43 o 1 8 0 20.78 19.34 0.48 o 2 8 0 28.99 27.29 0.84 o 3 8 0 10.37 13.49 0.64 o 4 8 0 5.05 3.66 0.46 o 1 9 0 20.32 22.26 0.81 o 2 9 0 0.15 0.18 0.18 o 3 9 0 1.62 1.45 0.33 o 4 9 0 0.87 0.39 0.37 o 0 10 0 0.71 1.12 0.45 o 1 10 0 2.30 2.48 0.33 o 2 10 0 2.40 2.54 0.31 o 3 10 0 0.15 -0.29 0.29 o 1 11 0 1.97 1.94 0.45 o 2 11 0 7.13 7.08 1.25 o 0 12 0 20.82 22.46 3.15 o 1 12 0 2.64 2.71 0.48 o -6 0 1 4.82 5.13 1.12 o -5 0 1 4.28 4.49 0.67 o -4 0 1 69.32 69.94 3.21 o -3 0 1 0.33 -0.16 0.16 o -2 0 1 8.22 13.29 0.38 o 0 0 1 18.46 25.95 0.65 o 2 0 1 2.43 3.27 0.16 o 3 0 1 31.64 40.78 1.35 o 4 0 1 3.17 2.70 0.32 o 5 0 1 0.65 1.33 0.45 o -6 1 1 1.44 0.89 0.32 o -5 1 1 13.56 15.62 1.03 o -4 1 1 7.85 7.97 0.43 o -3 1 1 0.82 0.80 0.11 o -2 1 1 12.46 11.78 0.34 o -1 1 1 100.35 95.53 2.03 o 0 1 1 140.76 108.18 2.41 o 1 1 1 11.86 8.56 0.20 o 2 1 1 201.02 195.18 4.39 o 3 1 1 81.96 88.28 2.25 o 4 1 1 2.16 1.84 0.13 o 5 1 1 2.37 2.12 0.31 o -6 2 1 0.08 0.45 0.32 o -5 2 1 0.20 0.45 0.22 o -4 2 1 0.43 0.28 0.11 o -3 2 1 70.62 74.19 2.02 o -2 2 1 4.82 3.10 0.11 o -1 2 1 180.74 153.07 3.13 o 0 2 1 609.39 531.10 10.09 o 1 2 1 193.21 205.37 4.35 o 2 2 1 108.95 116.26 2.61 o 3 2 1 2.81 2.34 0.17 o 4 2 1 21.07 22.57 0.82 o 5 2 1 2.89 3.97 0.55 o -5 3 1 0.06 0.00 0.32 o -4 3 1 3.02 3.42 0.22 o -3 3 1 0.39 0.00 0.11 o -2 3 1 184.67 203.72 4.55 o -1 3 1 795.18 814.43 15.55 o 0 3 1 208.85 181.01 3.08 o 1 3 1 87.60 85.43 1.33 o 2 3 1 94.01 108.03 2.49 o 3 3 1 7.03 8.26 0.26 o 4 3 1 14.69 13.83 0.47 o 5 3 1 0.78 0.86 0.15 o -5 4 1 4.58 4.41 0.48 o -4 4 1 13.27 15.87 0.80 o -3 4 1 94.71 101.40 2.74 o -2 4 1 139.12 137.26 4.04 o -1 4 1 548.28 555.99 11.91 o 0 4 1 43.75 51.22 0.85 o 1 4 1 45.69 47.50 0.76 o 2 4 1 146.06 152.07 3.66 o 3 4 1 97.43 97.85 2.34 o 4 4 1 0.95 1.07 0.14 o 5 4 1 7.66 7.42 0.94 o 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0.51 o -3 9 1 0.30 0.32 0.25 o -2 9 1 2.65 2.80 0.29 o -1 9 1 7.60 7.36 0.42 o 0 9 1 1.47 2.09 0.22 o 1 9 1 0.14 0.03 0.13 o 2 9 1 11.11 10.10 0.68 o 3 9 1 7.56 6.73 0.60 o -3 10 1 1.47 1.20 0.39 o -2 10 1 0.84 0.82 0.26 o -1 10 1 7.23 8.43 0.55 o 0 10 1 15.92 15.76 1.12 o 1 10 1 11.53 13.00 0.73 o 2 10 1 4.12 3.66 0.46 o 3 10 1 1.54 1.66 2.24 o -2 11 1 10.18 10.33 0.86 o -1 11 1 24.65 30.91 2.36 o 0 11 1 4.74 5.02 0.54 o 1 11 1 2.08 1.83 0.37 o 2 11 1 8.63 7.33 1.45 o -1 12 1 13.26 13.15 1.40 o 0 12 1 2.22 1.95 0.54 o -6 0 2 2.98 2.92 0.67 o -5 0 2 7.38 9.68 0.90 o -4 0 2 6.24 5.17 0.37 o -3 0 2 16.90 12.79 0.48 o -2 0 2 21.52 20.95 0.64 o -1 0 2 953.32 947.31 26.63 o 0 0 2 1319.86 1517.23 67.22 o 1 0 2 2.11 2.03 0.23 o 2 0 2 17.65 20.27 0.87 o 3 0 2 4.02 3.47 0.16 o 4 0 2 0.21 -0.11 0.16 o 5 0 2 1.82 1.57 0.45 o -6 1 2 0.56 1.01 0.34 o -5 1 2 0.25 0.45 0.32 o -4 1 2 1.02 0.79 0.12 o -3 1 2 0.80 0.45 0.11 o -2 1 2 3.79 3.67 0.19 o -1 1 2 69.27 65.57 1.22 o 0 1 2 222.84 219.98 4.27 o 1 1 2 126.43 113.16 2.63 o 2 1 2 91.99 94.46 2.23 o 3 1 2 7.21 7.56 0.26 o 4 1 2 0.00 0.11 0.11 o 5 1 2 0.03 0.13 0.15 o -6 2 2 0.06 0.22 0.32 o -5 2 2 4.15 4.10 0.48 o -4 2 2 3.62 3.37 0.29 o -3 2 2 1.11 0.84 0.13 o -2 2 2 266.13 241.42 7.43 o -1 2 2 2.54 1.32 0.10 o 0 2 2 132.59 143.50 2.68 o 1 2 2 263.11 274.99 5.94 o 2 2 2 75.69 80.40 1.47 o 3 2 2 12.09 13.49 0.32 o 4 2 2 3.50 3.59 0.20 o 5 2 2 5.70 5.20 0.42 o -6 3 2 0.22 0.11 0.48 o -5 3 2 0.20 0.22 0.32 o -4 3 2 18.05 19.31 0.72 o -3 3 2 53.19 59.06 1.28 o -2 3 2 90.96 92.15 2.29 o -1 3 2 53.59 43.09 0.84 o 0 3 2 17.64 17.76 0.35 o 1 3 2 0.06 0.94 0.13 o 2 3 2 0.77 1.15 0.09 o 3 3 2 0.14 0.17 0.11 o 4 3 2 0.70 0.42 0.14 o 5 3 2 4.05 3.65 0.37 o -5 4 2 2.76 2.48 0.38 o -4 4 2 29.97 32.02 1.61 o -3 4 2 5.03 5.63 0.20 o -2 4 2 180.18 181.13 3.74 o -1 4 2 3.93 6.23 0.16 o 0 4 2 89.47 93.35 1.56 o 1 4 2 40.16 44.59 0.88 o 2 4 2 0.39 0.52 0.09 o 3 4 2 73.65 80.97 1.81 o 4 4 2 17.42 17.29 0.72 o -5 5 2 0.48 1.12 0.48 o -4 5 2 8.41 7.08 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3 43.84 45.63 0.96 o 1 6 3 9.70 8.96 0.30 o 2 6 3 2.53 2.69 0.26 o 3 6 3 5.46 6.36 0.48 o -5 7 3 0.83 1.35 0.67 o -4 7 3 1.48 0.99 0.37 o -3 7 3 0.24 0.22 0.16 o -2 7 3 0.04 -0.03 0.12 o -1 7 3 26.83 25.85 0.71 o 0 7 3 27.02 26.69 0.74 o 1 7 3 1.16 1.32 0.14 o 2 7 3 17.25 15.23 0.69 o 3 7 3 1.99 2.05 0.37 o -4 8 3 6.30 6.89 0.79 o -3 8 3 0.94 0.67 0.45 o -2 8 3 32.18 27.83 1.26 o -1 8 3 75.72 75.50 2.31 o 0 8 3 20.79 24.22 0.72 o 1 8 3 25.38 26.66 0.96 o 2 8 3 11.58 13.13 0.86 o 3 8 3 3.07 2.92 0.45 o -4 9 3 1.20 1.41 0.54 o -3 9 3 0.04 0.36 0.45 o -2 9 3 0.92 0.28 0.34 o -1 9 3 3.20 2.77 0.27 o 0 9 3 4.47 5.11 0.88 o 1 9 3 1.58 0.97 0.26 o 2 9 3 2.73 3.81 0.48 o -3 10 3 0.13 0.00 0.39 o -2 10 3 0.03 -0.29 0.32 o -1 10 3 0.06 -0.23 0.23 o 0 10 3 12.26 13.41 0.86 o 1 10 3 5.96 5.94 0.63 o -2 11 3 10.73 10.28 0.98 o -1 11 3 2.70 2.88 0.52 o 0 11 3 0.02 -0.22 0.33 o -6 0 4 8.93 9.44 1.57 o -5 0 4 15.63 17.95 1.58 o -4 0 4 10.14 10.98 0.75 o -3 0 4 2.26 1.91 0.45 o -2 0 4 60.39 68.20 2.83 o -1 0 4 52.52 57.51 2.30 o 0 0 4 152.25 157.20 4.25 o 1 0 4 48.88 47.29 2.74 o 2 0 4 58.54 62.13 3.44 o 3 0 4 0.00 -0.22 0.45 o 4 0 4 0.03 0.22 0.67 o -6 1 4 2.48 2.57 0.70 o -5 1 4 2.80 2.93 0.37 o -4 1 4 6.99 6.38 0.36 o -3 1 4 9.06 8.75 0.36 o -2 1 4 24.56 23.83 0.63 o -1 1 4 0.92 1.18 0.09 o 0 1 4 33.37 32.66 0.71 o 1 1 4 141.06 146.36 4.93 o 2 1 4 23.71 23.65 1.04 o 3 1 4 0.70 0.56 0.32 o 4 1 4 0.24 0.22 0.54 o -6 2 4 0.46 0.13 0.67 o -5 2 4 2.37 1.87 0.37 o -4 2 4 0.76 0.54 0.17 o -3 2 4 6.25 5.28 0.25 o -2 2 4 2.96 2.15 0.11 o -1 2 4 107.62 116.96 2.12 o 0 2 4 0.19 0.15 0.13 o 1 2 4 37.68 38.59 1.10 o 2 2 4 13.39 14.18 0.57 o 3 2 4 7.93 7.48 0.54 o 4 2 4 6.27 4.55 0.70 o -5 3 4 0.09 0.05 0.37 o -4 3 4 2.12 2.13 0.22 o -3 3 4 74.42 87.75 2.30 o -2 3 4 60.61 61.89 1.43 o -1 3 4 2.81 3.53 0.15 o 0 3 4 0.01 -0.09 0.10 o 1 3 4 24.26 24.88 0.87 o 2 3 4 1.31 0.99 0.18 o 3 3 4 1.97 1.37 0.32 o -5 4 4 0.33 0.31 0.37 o -4 4 4 19.51 20.27 0.91 o -3 4 4 1.74 1.39 0.26 o -2 4 4 206.51 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