#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/02/2100270.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_2100270_Fobs loop_ _publ_author_name 'Nichol, Gary S.' 'Clegg, William' _publ_section_title ; A variable-temperature study of a phase transition in barbituric acid dihydrate ; _journal_coeditor_code WS5026 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 464 _journal_page_last 472 _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 94.051 _cell_angle_gamma 90.000 _cell_length_a 6.0970 _cell_length_b 12.7152 _cell_length_c 8.8587 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file ws5026100sup2.hkl _[local]_cod_data_source_block 100 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.50 _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 15750.79 13929.48 29.82 o -2 0 0 15750.79 13680.56 28.63 o -2 0 0 15750.79 13441.29 29.74 o -4 0 0 2654.35 2586.53 6.18 o -4 0 0 2654.35 2518.56 5.73 o 4 0 0 2654.35 2640.25 6.14 o -5 0 1 185.24 194.36 1.67 o 5 0 -1 185.24 186.78 1.71 o 6 0 0 482.66 439.25 2.69 o -6 0 0 482.66 450.27 2.91 o 6 0 0 482.66 463.52 2.84 o -1 -1 0 4.01 4.43 0.18 o -1 1 0 4.01 4.55 0.17 o -1 1 0 4.01 4.50 0.15 o 1 1 0 4.01 4.47 0.13 o 1 1 0 4.01 4.83 0.18 o 1 -1 0 4.01 4.46 0.17 o -2 1 0 187.23 192.12 1.03 o 2 1 0 187.23 194.58 1.04 o -2 1 0 187.23 192.17 1.06 o -2 -1 0 187.23 188.28 1.04 o -2 -1 0 187.23 193.34 1.16 o 2 -1 0 187.23 191.36 1.14 o -3 -1 0 10.52 10.35 0.33 o -3 1 0 10.52 11.00 0.38 o 3 1 0 10.52 11.87 0.36 o -3 -1 0 10.52 11.16 0.42 o -3 1 0 10.52 12.31 0.36 o 3 -1 0 10.52 12.59 0.39 o -4 1 0 124.42 130.76 1.24 o -4 -1 0 124.42 125.02 1.27 o 4 1 0 124.42 125.64 1.16 o 4 -1 0 124.42 130.88 1.28 o -4 1 0 252.80 253.70 1.63 o 5 1 0 26.88 28.25 0.68 o -5 1 0 26.88 27.20 0.72 o -5 1 0 26.88 26.77 0.65 o -5 -1 0 26.88 27.44 0.75 o 5 1 0 26.88 27.78 0.70 o 5 -1 0 26.88 28.08 0.75 o 6 -1 0 29.11 30.27 0.78 o 6 1 0 29.11 30.16 0.81 o -6 1 0 29.11 30.58 0.81 o -6 1 0 29.11 34.81 0.79 o 6 1 0 29.11 30.06 0.79 o -6 -1 0 29.11 30.27 0.85 o -7 -1 0 8.24 7.24 0.53 o 7 -1 0 8.24 8.61 0.53 o 0 2 0 623.31 641.91 2.52 o 0 -2 0 623.31 589.20 2.76 o 0 -2 0 623.31 586.36 2.97 o -1 2 0 728.33 671.00 2.40 o 1 2 0 728.33 641.01 3.89 o 1 2 0 728.33 684.66 2.37 o -1 -2 0 728.33 693.06 2.38 o -2 2 0 340.57 338.17 1.49 o 2 2 0 340.57 336.13 1.50 o 2 2 0 340.57 338.67 1.45 o -2 2 0 340.57 328.26 1.43 o -2 -2 0 340.57 338.49 1.63 o 2 -2 0 340.57 337.37 1.63 o -3 -2 0 215.96 236.79 1.56 o 3 2 0 215.96 225.57 1.39 o -3 2 0 215.96 231.01 1.35 o -3 2 0 215.96 224.15 1.34 o 3 2 0 215.96 232.54 1.28 o 3 -2 0 215.96 240.84 1.57 o 4 2 0 187.66 188.06 1.34 o -4 2 0 187.66 179.31 1.39 o 4 2 0 187.66 184.44 1.43 o -4 -2 0 187.66 175.04 1.53 o 4 -2 0 187.66 185.05 1.56 o -4 2 0 335.89 338.08 1.89 o -5 -2 0 89.65 89.82 1.27 o 5 -2 0 89.65 92.66 1.27 o -5 2 0 89.65 91.96 1.13 o -5 2 0 89.65 88.38 1.14 o 5 2 0 89.65 89.91 1.14 o 5 2 0 89.65 89.80 1.09 o 6 2 0 66.55 69.30 1.14 o -6 -2 0 66.55 65.96 1.21 o 6 -2 0 66.55 66.23 1.20 o 7 -2 0 43.70 39.00 0.99 o -7 -2 0 43.70 35.76 0.99 o 1 3 0 33.16 31.94 0.45 o -1 3 0 33.16 31.08 0.43 o -1 -3 0 33.16 32.27 0.45 o 1 3 0 33.16 30.27 0.29 o -2 3 0 70.15 71.37 0.60 o 2 -3 0 70.15 69.47 0.77 o 2 3 0 70.15 68.95 0.53 o -2 -3 0 70.15 68.35 0.77 o 2 3 0 70.15 71.37 0.74 o -2 3 0 70.15 70.59 0.68 o -3 3 0 107.32 103.09 0.88 o 3 3 0 107.32 101.94 0.78 o -3 -3 0 107.32 104.16 1.09 o -3 3 0 107.32 105.38 0.95 o 3 3 0 107.32 106.05 1.00 o 3 -3 0 107.32 103.11 1.09 o -4 3 0 54.16 54.46 0.78 o 4 -3 0 54.16 55.84 0.92 o 4 3 0 54.16 56.33 0.72 o -4 -3 0 54.16 56.50 0.95 o 4 3 0 54.16 54.55 0.84 o -4 3 0 87.43 87.63 1.02 o -5 3 0 109.02 109.61 1.24 o -5 3 0 109.02 109.05 1.23 o -5 -3 0 109.02 109.00 1.42 o 5 3 0 109.02 108.75 1.28 o 5 -3 0 109.02 108.08 1.39 o 6 3 0 16.12 16.53 0.65 o -6 -3 0 16.12 16.84 0.67 o 6 -3 0 16.12 16.97 0.70 o 7 -3 0 43.73 45.56 1.06 o -7 -3 0 43.73 42.93 1.10 o 0 -4 0 29.91 24.54 0.38 o 0 4 0 29.91 25.32 0.46 o 0 -4 0 29.91 23.85 0.35 o -1 -4 0 220.94 207.70 1.21 o 1 4 0 220.94 208.33 1.23 o 1 -4 0 220.94 208.65 1.23 o 1 -4 0 220.94 206.55 1.03 o -1 4 0 220.94 207.45 1.20 o -1 -4 0 220.94 193.48 1.02 o -2 4 0 0.23 0.43 0.18 o -2 4 0 0.23 0.46 0.14 o 2 4 0 0.23 0.38 0.11 o -2 -4 0 0.23 0.56 0.22 o 2 -4 0 0.23 0.49 0.20 o 2 4 0 0.23 0.31 0.18 o -3 -4 0 46.44 42.33 0.75 o -3 4 0 46.44 41.59 0.57 o 3 4 0 46.44 42.72 0.70 o 3 -4 0 46.44 41.34 0.75 o -3 4 0 46.44 44.91 0.68 o 3 4 0 46.44 43.98 0.50 o 4 4 0 0.22 0.59 0.20 o -4 -4 0 0.22 -0.15 0.26 o 4 -4 0 0.22 0.32 0.28 o -4 4 0 0.22 0.31 0.21 o 4 4 0 0.22 0.38 0.26 o -4 4 0 39.53 36.45 0.74 o 5 4 0 54.65 50.80 0.93 o -5 4 0 54.65 50.31 0.88 o -5 -4 0 54.65 52.39 1.04 o 5 -4 0 54.65 50.45 1.02 o -6 -4 0 0.12 0.18 0.36 o 6 4 0 0.12 -0.29 0.29 o 6 -4 0 0.12 -0.21 0.36 o -7 -4 0 0.69 0.91 0.39 o 7 -4 0 0.69 0.39 0.32 o 1 -5 0 16.99 19.08 0.33 o -1 -5 0 16.99 18.69 0.43 o 1 5 0 16.99 17.97 0.43 o 1 -5 0 16.99 19.15 0.42 o -1 -5 0 16.99 18.11 0.28 o -1 5 0 16.99 19.36 0.45 o 2 5 0 0.62 1.24 0.13 o -2 5 0 0.62 1.38 0.17 o 2 -5 0 0.62 0.53 0.21 o -2 -5 0 0.62 0.86 0.22 o 2 5 0 0.62 0.81 0.21 o -2 5 0 0.62 1.35 0.21 o 3 5 0 42.71 42.39 0.75 o -3 -5 0 42.71 42.09 0.79 o 3 5 0 42.71 44.03 0.47 o -3 5 0 42.71 41.30 0.68 o 3 -5 0 42.71 41.96 0.78 o -3 5 0 42.71 41.66 0.57 o 4 -5 0 0.61 0.15 0.29 o -4 5 0 0.61 0.64 0.24 o -4 -5 0 0.61 0.71 0.32 o 4 5 0 0.61 0.85 0.28 o -4 5 0 6.47 7.86 0.49 o 5 -5 0 133.31 128.71 1.62 o 5 5 0 133.31 125.88 1.45 o -5 -5 0 133.31 126.62 1.60 o -5 5 0 133.31 124.18 1.38 o -6 -5 0 0.03 -0.20 0.32 o 6 -5 0 0.03 0.77 0.39 o 6 5 0 0.03 -0.08 0.29 o 7 -5 0 5.21 7.19 0.59 o -7 -5 0 5.21 5.70 0.53 o 0 6 0 18.35 31.79 0.60 o 0 -6 0 18.35 29.96 0.47 o 0 -6 0 18.35 31.01 0.47 o -1 6 0 89.91 90.86 0.96 o -1 -6 0 89.91 92.98 0.92 o 1 -6 0 89.91 88.33 0.74 o 1 6 0 89.91 94.30 0.99 o -1 -6 0 89.91 86.53 0.65 o 1 -6 0 89.91 88.77 0.91 o -2 6 0 7.73 10.10 0.40 o -2 6 0 7.73 10.61 0.29 o -2 -6 0 7.73 10.25 0.22 o 2 6 0 7.73 11.02 0.43 o 2 -6 0 7.73 10.21 0.40 o -2 -6 0 7.73 10.49 0.42 o 3 6 0 52.39 55.54 0.88 o 3 -6 0 52.39 56.34 0.95 o -3 6 0 52.39 57.43 0.67 o -3 6 0 52.39 55.34 0.82 o -3 -6 0 52.39 55.26 0.91 o 4 -6 0 2.44 3.61 0.45 o 4 6 0 2.44 2.52 0.35 o -4 -6 0 2.44 3.11 0.43 o -4 6 0 11.45 11.97 0.59 o 5 6 0 66.49 66.68 1.11 o -5 -6 0 66.49 67.08 1.23 o -5 6 0 66.49 70.90 1.09 o 5 -6 0 66.49 66.81 1.21 o -6 -6 0 0.36 0.29 0.35 o 6 -6 0 0.36 0.11 0.36 o 6 6 0 0.36 1.49 0.40 o -7 -6 0 20.75 18.51 0.82 o 7 -6 0 20.75 18.97 0.85 o 1 -7 0 12.47 12.47 0.39 o -1 -7 0 12.47 12.75 0.29 o 1 -7 0 12.47 12.01 0.33 o -1 -7 0 12.47 11.39 0.39 o 1 7 0 12.47 12.15 0.46 o -1 7 0 12.47 13.11 0.46 o -2 7 0 41.12 36.98 0.53 o -2 7 0 41.12 38.99 0.72 o -2 -7 0 41.12 36.90 0.72 o 2 7 0 41.12 37.96 0.74 o 2 -7 0 41.12 39.39 0.75 o -3 7 0 30.88 28.60 0.65 o 3 7 0 30.88 30.52 0.74 o 3 -7 0 30.88 28.58 0.74 o -3 -7 0 30.88 29.80 0.72 o 4 7 0 41.96 41.15 0.85 o 4 -7 0 41.96 44.18 0.98 o -4 -7 0 41.96 43.86 0.93 o -4 7 0 77.23 80.86 1.16 o -5 -7 0 11.38 11.63 0.61 o 5 -7 0 11.38 11.65 0.59 o 5 7 0 11.38 11.48 0.61 o -5 7 0 11.38 11.55 0.53 o 6 -7 0 15.04 17.22 0.75 o 6 7 0 15.04 17.12 0.75 o -6 -7 0 15.04 17.76 0.75 o -7 -7 0 0.14 0.60 0.43 o 7 -7 0 0.14 0.88 0.47 o 0 -8 0 368.30 367.63 1.87 o 0 -8 0 368.30 353.18 1.80 o 0 8 0 368.30 362.86 2.17 o -1 8 0 152.02 149.39 1.41 o -1 -8 0 152.02 150.47 1.02 o 1 -8 0 152.02 150.90 1.10 o -1 -8 0 152.02 156.47 1.34 o 1 -8 0 152.02 156.33 1.31 o 1 8 0 152.02 154.41 1.45 o -2 8 0 108.90 108.61 1.24 o -2 -8 0 108.90 109.36 1.24 o 2 -8 0 108.90 108.32 1.24 o 2 8 0 108.90 107.38 1.27 o -3 -8 0 37.34 38.31 0.84 o 3 8 0 37.34 37.47 0.84 o 3 -8 0 37.34 37.47 0.86 o -3 8 0 37.34 36.43 0.79 o -4 8 0 34.59 37.65 0.91 o -4 -8 0 26.61 25.16 0.77 o 4 -8 0 26.61 26.49 0.81 o 4 8 0 26.61 26.84 0.77 o 5 8 0 4.52 4.79 0.52 o 5 -8 0 4.52 4.88 0.42 o -5 8 0 4.52 5.42 0.49 o -5 -8 0 4.52 4.76 0.49 o -6 -8 0 3.99 4.79 0.49 o 6 -8 0 3.99 4.76 0.52 o 6 8 0 3.99 3.94 0.47 o 1 -9 0 1.66 1.74 0.26 o -1 9 0 1.66 2.05 0.33 o 1 9 0 1.66 2.12 0.35 o 1 -9 0 1.66 2.23 0.26 o -1 -9 0 1.66 2.66 0.32 o 2 9 0 16.92 16.53 0.61 o -2 9 0 16.92 17.37 0.60 o 2 -9 0 16.92 16.92 0.59 o -2 -9 0 16.92 16.20 0.57 o 3 9 0 3.15 4.01 0.43 o 3 -9 0 3.15 3.80 0.45 o -3 9 0 3.15 3.23 0.38 o -3 -9 0 3.15 4.11 0.40 o 4 -9 0 22.07 23.36 0.81 o 4 9 0 22.07 23.79 0.77 o -4 -9 0 22.07 22.52 0.75 o -4 9 0 69.73 73.48 1.23 o -5 -9 0 30.22 30.62 0.93 o 5 -9 0 30.22 30.52 0.91 o -5 9 0 30.22 31.65 0.88 o 5 9 0 30.22 30.76 0.92 o 6 -9 0 10.80 14.19 0.75 o 6 9 0 10.80 13.14 0.75 o -6 -9 0 10.80 11.63 0.70 o 0 -10 0 314.99 314.10 1.87 o 0 10 0 314.99 329.71 2.34 o 0 -10 0 314.99 322.19 1.96 o 1 -10 0 57.03 56.00 0.91 o -1 -10 0 57.03 52.17 0.88 o 1 10 0 57.03 54.99 1.03 o -1 10 0 57.03 56.50 1.02 o 1 -10 0 57.03 55.04 0.77 o -2 -10 0 104.18 107.97 1.34 o -2 10 0 104.18 106.88 1.38 o 2 10 0 104.18 105.96 1.42 o 2 -10 0 104.18 107.24 1.34 o 3 10 0 17.96 16.37 0.64 o -3 10 0 17.96 16.65 0.64 o -3 -10 0 17.96 16.81 0.63 o 3 -10 0 17.96 17.29 0.68 o -4 10 0 39.05 41.70 1.02 o -4 -10 0 39.03 40.58 0.99 o 4 -10 0 39.03 40.23 1.03 o 4 10 0 39.03 42.03 1.03 o -5 10 0 81.20 84.11 1.38 o 5 -10 0 81.20 79.91 1.49 o -5 -10 0 81.20 77.88 1.46 o 5 10 0 81.20 75.40 1.41 o 6 10 0 12.38 11.70 0.75 o 6 -10 0 12.38 13.34 0.75 o -6 -10 0 12.38 11.37 0.70 o 1 11 0 1.90 2.60 0.42 o 1 -11 0 1.90 2.31 0.35 o -1 -11 0 1.90 2.81 0.36 o -1 11 0 3.78 4.39 0.63 o -2 11 0 0.16 0.43 0.32 o 2 11 0 0.16 0.26 0.33 o 2 -11 0 0.16 0.67 0.31 o -2 -11 0 0.16 0.20 0.26 o 3 11 0 5.69 5.89 0.52 o 3 -11 0 5.69 5.57 0.53 o -3 -11 0 5.69 4.86 0.45 o -3 11 0 5.69 6.39 0.53 o 4 -11 0 0.20 0.17 0.39 o 4 11 0 0.20 0.00 0.25 o -4 -11 0 3.50 3.15 0.56 o -4 11 0 3.50 4.89 0.63 o -5 -11 0 10.23 10.88 0.67 o 5 11 0 10.23 10.13 0.61 o 5 -11 0 10.23 9.95 0.60 o 6 11 0 0.06 -0.18 0.43 o 0 -12 0 85.63 89.32 1.14 o 0 12 0 85.63 89.34 1.41 o -1 -12 0 52.69 50.33 0.93 o 1 12 0 52.69 48.88 1.09 o 1 -12 0 52.69 49.62 0.93 o -1 12 0 104.68 94.18 1.49 o 2 12 0 23.62 25.55 0.84 o -2 12 0 23.62 23.11 0.78 o -2 -12 0 23.62 25.30 0.75 o 2 -12 0 23.62 24.88 0.78 o -3 12 0 36.72 33.47 0.92 o 3 -12 0 36.72 36.48 0.98 o -3 -12 0 36.72 33.85 0.91 o 3 12 0 36.72 36.02 0.99 o -4 12 0 27.73 31.01 0.99 o -4 -12 0 27.73 28.56 0.99 o 4 12 0 4.10 5.77 0.54 o 4 -12 0 4.10 5.40 0.53 o 5 -12 0 16.90 17.37 0.79 o -5 -12 0 16.90 17.68 0.81 o 5 12 0 16.90 16.34 0.77 o -1 13 0 3.17 3.66 0.63 o 1 13 0 1.60 2.55 0.43 o -1 -13 0 1.60 1.73 0.36 o 2 -13 0 7.15 7.66 0.53 o -2 -13 0 7.15 8.09 0.52 o 2 13 0 7.15 8.27 0.60 o -2 13 0 7.15 6.17 0.52 o -3 -13 0 9.63 10.41 0.60 o 3 13 0 9.63 11.10 0.68 o 3 -13 0 9.63 11.88 0.65 o -3 13 0 9.63 9.43 0.64 o -4 13 0 14.57 15.88 0.82 o -4 -13 0 14.57 16.69 0.84 o 4 13 0 13.40 12.87 0.71 o 4 -13 0 13.40 14.53 0.70 o 5 13 0 82.69 86.49 1.66 o 0 14 0 19.58 23.49 0.86 o -1 14 0 2.09 0.98 0.60 o 1 14 0 2.09 0.08 0.60 o 2 14 0 6.00 6.66 0.59 o -2 14 0 6.00 6.90 0.54 o -2 -14 0 6.00 7.73 0.49 o 3 14 0 0.12 0.25 0.40 o -3 -14 0 0.12 -0.04 0.31 o -3 14 0 0.12 0.33 0.39 o 3 -14 0 0.12 -0.18 0.39 o -4 14 0 19.73 23.94 0.96 o -4 -14 0 19.73 25.00 0.99 o 4 14 0 1.99 3.18 0.56 o 4 -14 0 1.99 2.55 0.38 o -1 15 0 6.49 8.94 0.77 o 1 15 0 6.49 8.34 0.84 o -2 15 0 1.21 1.35 0.42 o 2 15 0 1.21 1.39 0.49 o -3 15 0 16.39 17.04 0.79 o 3 15 0 16.39 16.98 0.86 o -3 -15 0 16.39 18.71 0.75 o 0 16 0 269.56 273.09 2.90 o 1 16 0 0.66 2.09 0.78 o -1 16 0 0.66 4.16 0.74 o -2 16 0 125.05 124.88 1.95 o -5 0 1 187.76 188.02 1.64 o 5 0 -1 187.76 194.43 1.66 o -5 0 1 187.76 200.13 1.71 o 4 0 0 2618.77 2478.96 5.81 o 3 0 -1 481.35 550.09 2.19 o -3 0 1 481.35 535.85 2.19 o -3 0 1 481.35 567.96 2.30 o 1 0 -1 1374.30 1325.18 5.08 o -1 0 1 1374.30 1331.39 5.52 o -1 0 1 2076.32 2024.09 6.06 o -1 0 -1 711.56 683.97 2.41 o 1 0 1 711.56 689.80 2.45 o -3 0 -1 69.91 93.41 0.98 o -3 0 -1 69.91 90.74 0.77 o 3 0 1 69.91 90.29 0.92 o 5 0 1 33.24 38.04 0.74 o 5 0 1 33.24 35.59 0.79 o -5 0 -1 33.24 34.49 0.84 o -7 0 -1 25.62 23.08 0.81 o -6 1 1 76.26 77.85 1.30 o 6 1 -1 76.26 74.20 1.32 o -6 -1 1 47.54 48.36 1.02 o 6 -1 -1 47.54 49.13 1.00 o -5 -1 1 26.98 28.57 0.75 o 5 -1 -1 26.98 27.98 0.71 o 5 1 -1 26.98 27.68 0.68 o -5 1 1 26.98 26.58 0.68 o -5 1 1 26.98 29.34 0.72 o 4 -1 -1 130.12 128.72 1.24 o 4 1 -1 130.12 128.40 1.11 o -4 1 1 130.12 123.85 1.14 o -4 -1 1 130.12 124.86 1.25 o -4 1 1 252.88 253.18 1.73 o -3 1 1 1.47 2.55 0.25 o 3 -1 -1 1.47 2.54 0.26 o 3 1 -1 1.47 2.73 0.24 o -3 1 1 1.47 2.83 0.28 o -3 -1 1 1.47 2.58 0.28 o -3 -1 1 1.47 2.52 0.29 o -2 -1 1 182.54 174.09 1.07 o 2 -1 -1 182.54 176.78 1.10 o -2 1 1 182.54 176.19 1.07 o -2 -1 1 182.54 174.56 1.07 o 2 1 -1 182.54 176.82 0.95 o -2 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