#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104783.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_2104783_Fobs loop_ _publ_author_name 'Tumanov, N. A.' 'Boldyreva, E. V.' 'Kolesov, B. A.' 'Kurnosov, A. V.' 'Quesada Cabrera, R.' _publ_section_title ; Pressure-induced phase transitions in L-alanine, revisited ; _journal_coeditor_code GP5038 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 458 _journal_page_last 471 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.7464 _cell_length_b 5.8336 _cell_length_c 12.2595 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.7797 _[local]_cod_data_source_file gp50380.8GPasup3.hkl _[local]_cod_data_source_block 0.8GPa #BEGIN Tags that were not found in dictionaries: _shelx_title ' LALA08_GA IN P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.31 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 2467.98 2700.43 13.43 o 4 0 0 99.05 96.86 4.44 o 6 0 0 1.89 3.70 6.22 o 2 1 0 2579.56 2747.88 20.18 o 3 1 0 14.18 12.71 1.46 o 4 1 0 148.93 160.04 4.42 o 5 1 0 244.89 237.47 6.79 o 6 1 0 0.24 3.80 5.37 o 7 1 0 127.04 137.75 17.27 o 1 0 1 649.34 706.25 7.64 o 2 0 1 604.34 620.02 4.64 o 3 0 1 70.54 71.16 1.77 o 4 0 1 37.64 41.76 2.85 o 5 0 1 82.39 75.58 3.58 o 6 0 1 41.33 46.56 5.28 o 7 0 1 2.81 4.44 8.74 o -7 1 1 3.94 6.20 12.14 o -6 1 1 0.86 5.71 5.27 o -5 1 1 41.11 38.32 4.48 o -4 1 1 220.73 218.58 5.63 o -3 1 1 188.27 182.71 3.59 o -2 1 1 131.87 133.98 4.45 o 2 1 1 131.80 132.19 3.15 o 3 1 1 188.09 188.74 3.30 o 4 1 1 220.36 215.66 4.96 o 5 1 1 41.18 36.72 4.14 o 6 1 1 0.87 5.74 5.82 o 7 1 1 3.94 14.57 11.43 o 1 0 2 202.00 141.23 2.26 o 2 0 2 153.90 170.20 2.03 o 3 0 2 147.20 149.65 2.33 o 4 0 2 66.02 61.47 2.61 o 5 0 2 141.05 129.94 5.12 o 6 0 2 3.83 3.91 5.02 o 7 0 2 219.71 238.52 8.29 o -7 1 2 20.05 20.40 8.34 o -6 1 2 2.38 5.43 5.30 o -5 1 2 267.23 276.94 7.10 o -4 1 2 12.45 14.69 2.82 o -3 1 2 171.17 172.31 3.37 o -2 1 2 437.78 434.26 6.66 o -1 1 2 75.10 82.47 5.35 o 1 1 2 75.26 78.16 2.96 o 2 1 2 437.82 453.29 6.24 o 3 1 2 171.56 179.15 3.97 o 4 1 2 12.46 13.12 2.79 o 5 1 2 267.38 277.70 8.14 o 6 1 2 2.38 4.57 5.63 o 7 1 2 20.05 17.26 10.07 o 1 0 3 521.42 562.40 5.23 o 2 0 3 99.31 87.38 1.49 o 3 0 3 84.15 79.39 2.00 o 4 0 3 10.37 7.04 2.37 o 5 0 3 42.82 37.77 4.44 o 6 0 3 0.71 3.41 5.09 o 7 0 3 1.00 5.13 6.55 o -7 1 3 23.40 25.71 8.45 o -6 1 3 9.09 10.12 6.13 o -5 1 3 43.40 41.24 5.15 o -4 1 3 26.12 27.69 2.96 o -3 1 3 54.43 55.35 2.80 o -2 1 3 158.74 163.32 3.70 o -1 1 3 863.39 906.75 11.43 o 0 1 3 39.97 37.57 1.99 o 1 1 3 862.92 946.06 14.32 o 2 1 3 158.60 159.94 2.85 o 3 1 3 54.63 56.51 2.40 o 4 1 3 26.15 25.55 2.91 o 5 1 3 43.32 35.13 5.03 o 6 1 3 9.10 11.85 5.97 o 7 1 3 23.45 18.67 11.75 o -5 2 3 12.04 8.05 14.85 o -4 2 3 85.82 88.39 9.17 o 4 2 3 85.80 100.96 7.86 o 5 2 3 12.15 15.29 11.19 o 0 0 4 4943.91 4877.69 43.02 o 1 0 4 90.27 91.78 1.33 o 2 0 4 117.62 102.98 2.36 o 3 0 4 534.04 536.05 6.28 o 4 0 4 147.46 144.72 3.52 o 5 0 4 262.58 256.40 6.44 o 6 0 4 6.64 6.25 5.63 o 7 0 4 19.27 31.80 14.53 o -6 1 4 6.77 6.68 6.52 o -5 1 4 68.79 68.75 5.99 o -4 1 4 65.04 65.52 3.76 o -3 1 4 74.05 75.79 2.97 o -2 1 4 822.86 817.97 21.77 o -1 1 4 149.28 146.25 2.96 o 0 1 4 1291.65 1391.43 20.84 o 1 1 4 149.23 151.97 2.30 o 2 1 4 822.36 803.05 6.60 o 3 1 4 73.88 73.43 3.19 o 4 1 4 64.80 68.26 3.56 o 5 1 4 68.69 68.84 5.45 o 6 1 4 6.73 4.84 6.26 o -6 2 4 3.46 1.52 12.73 o -5 2 4 63.01 68.77 17.22 o -4 2 4 5.53 8.41 9.16 o -3 2 4 63.90 69.19 8.27 o 3 2 4 63.96 61.81 6.48 o 4 2 4 5.58 4.64 6.33 o 5 2 4 63.02 65.00 10.03 o 6 2 4 3.44 5.04 12.81 o 1 0 5 0.15 0.67 0.94 o 2 0 5 399.37 398.07 6.51 o 3 0 5 34.69 35.00 2.33 o 4 0 5 0.74 1.67 2.74 o 5 0 5 52.05 58.83 4.98 o 6 0 5 43.50 41.91 5.84 o -6 1 5 2.65 5.35 6.39 o -5 1 5 6.65 7.50 5.02 o -4 1 5 68.98 71.51 3.79 o -3 1 5 18.68 20.44 2.63 o -2 1 5 16.13 16.05 2.86 o -1 1 5 307.67 315.66 8.02 o 0 1 5 270.64 288.61 7.21 o 1 1 5 307.77 316.91 3.95 o 2 1 5 16.07 13.35 2.10 o 3 1 5 18.68 21.08 2.74 o 4 1 5 68.84 65.01 3.89 o 5 1 5 6.64 8.97 5.22 o 6 1 5 2.64 3.75 6.38 o -6 2 5 29.75 32.55 13.76 o -5 2 5 39.49 39.22 11.84 o -4 2 5 27.72 40.97 8.18 o -3 2 5 134.90 136.28 5.95 o -2 2 5 22.56 19.53 8.83 o 1 2 5 265.81 245.35 12.81 o 2 2 5 22.48 16.98 5.84 o 3 2 5 134.75 130.98 6.09 o 4 2 5 27.69 30.25 6.59 o 5 2 5 39.50 49.26 9.52 o 6 2 5 29.66 33.77 13.56 o 0 0 6 67.80 81.43 3.52 o 1 0 6 330.53 332.65 3.40 o 2 0 6 72.57 66.15 2.34 o 3 0 6 162.53 163.05 3.25 o 4 0 6 32.92 32.18 3.77 o 5 0 6 0.94 2.90 4.27 o 6 0 6 0.06 3.44 5.58 o -6 1 6 12.28 11.47 7.67 o -5 1 6 121.19 125.69 5.55 o -4 1 6 75.77 78.67 4.71 o -3 1 6 69.79 67.41 3.24 o -2 1 6 134.13 138.07 4.25 o -1 1 6 10.62 7.72 2.21 o 0 1 6 54.61 54.06 2.26 o 1 1 6 10.66 10.18 2.14 o 2 1 6 134.07 138.10 4.03 o 3 1 6 69.87 68.67 3.26 o 4 1 6 75.86 72.24 4.54 o 5 1 6 121.25 116.89 6.74 o 6 1 6 12.33 15.08 9.07 o -6 2 6 3.01 1.93 19.28 o -5 2 6 2.69 3.95 9.22 o -4 2 6 45.00 34.79 7.06 o -3 2 6 66.30 60.63 5.49 o -2 2 6 175.41 168.61 7.11 o -1 2 6 19.99 22.38 3.90 o 0 2 6 1275.03 1243.20 23.26 o 1 2 6 20.05 17.63 3.31 o 2 2 6 175.31 170.60 7.34 o 3 2 6 66.28 68.00 5.63 o 4 2 6 44.96 32.35 6.76 o 5 2 6 2.71 9.91 9.21 o 6 2 6 3.00 5.71 13.19 o 1 0 7 15.54 14.61 1.58 o 2 0 7 3.06 2.49 2.36 o 3 0 7 1.04 1.56 2.84 o 4 0 7 1.64 5.65 3.85 o 5 0 7 0.04 3.33 4.39 o 6 0 7 29.53 32.73 8.13 o -6 1 7 2.15 3.75 11.48 o -5 1 7 31.79 33.11 5.88 o -4 1 7 37.51 39.39 4.36 o -3 1 7 4.36 5.31 3.51 o -2 1 7 85.24 87.42 5.19 o -1 1 7 217.42 209.41 4.10 o 0 1 7 13.62 11.51 2.64 o 1 1 7 217.20 211.66 3.69 o 2 1 7 85.31 89.45 4.19 o 3 1 7 4.33 4.82 3.85 o 4 1 7 37.56 34.63 4.94 o 5 1 7 31.81 26.92 6.07 o 6 1 7 2.17 4.52 11.47 o -5 2 7 10.07 13.46 7.93 o -4 2 7 73.78 73.98 8.18 o -3 2 7 56.36 56.39 6.67 o -2 2 7 87.52 78.65 5.92 o -1 2 7 56.03 54.61 4.89 o 0 2 7 197.13 188.20 5.85 o 1 2 7 56.09 59.81 4.43 o 2 2 7 87.55 89.67 5.02 o 3 2 7 56.27 54.08 6.67 o 4 2 7 73.96 78.54 7.18 o 5 2 7 10.01 11.40 8.74 o 0 0 8 14.24 8.63 3.04 o 1 0 8 28.68 27.17 2.08 o 2 0 8 67.94 67.33 2.90 o 3 0 8 29.64 32.71 3.49 o 4 0 8 48.00 48.45 4.55 o 5 0 8 94.05 98.39 5.63 o 6 0 8 18.36 15.83 11.76 o -5 1 8 17.34 23.57 7.64 o -4 1 8 25.43 25.43 6.27 o -3 1 8 129.87 125.41 6.63 o -2 1 8 6.45 3.91 3.48 o -1 1 8 144.09 145.58 3.98 o 0 1 8 252.20 253.86 5.42 o 1 1 8 144.09 148.39 3.90 o 2 1 8 6.43 4.63 3.39 o 3 1 8 129.73 140.75 6.69 o 4 1 8 25.36 25.63 6.16 o 5 1 8 17.31 25.77 7.55 o -5 2 8 11.17 14.19 7.87 o -4 2 8 42.21 44.69 8.20 o -3 2 8 85.74 82.11 6.69 o -2 2 8 81.60 83.91 5.96 o -1 2 8 4.62 4.12 3.82 o 0 2 8 0.01 3.80 3.78 o 1 2 8 4.68 4.48 3.99 o 2 2 8 81.42 82.81 4.98 o 3 2 8 85.76 88.90 6.78 o 4 2 8 42.19 38.12 7.03 o 5 2 8 11.12 19.17 8.68 o 1 0 9 18.00 15.43 2.50 o 2 0 9 19.48 17.55 3.02 o 3 0 9 72.30 75.36 4.09 o 4 0 9 9.86 8.37 4.50 o 5 0 9 26.13 30.48 5.26 o -5 1 9 25.56 27.93 7.70 o -4 1 9 1.99 3.40 6.36 o -3 1 9 23.81 25.59 5.19 o -2 1 9 27.30 27.86 4.22 o -1 1 9 117.80 114.03 4.97 o 0 1 9 0.01 2.09 3.39 o 1 1 9 117.88 118.28 4.94 o 2 1 9 27.24 27.98 4.13 o 3 1 9 23.67 19.13 5.12 o 4 1 9 1.99 4.80 6.25 o 5 1 9 25.56 24.01 7.42 o -5 2 9 19.97 11.43 7.68 o -4 2 9 19.78 12.82 7.36 o -3 2 9 98.06 100.05 7.38 o -2 2 9 42.75 40.14 5.99 o -1 2 9 128.25 129.81 7.65 o 0 2 9 111.23 117.79 5.25 o 1 2 9 128.13 120.91 6.62 o 2 2 9 42.88 38.65 5.42 o 3 2 9 98.00 108.54 6.87 o 4 2 9 19.87 20.29 7.39 o 5 2 9 19.94 17.04 9.00 o 0 0 10 3.54 5.91 3.86 o 1 0 10 52.80 57.09 4.27 o 2 0 10 19.50 17.81 3.69 o 3 0 10 11.37 13.30 4.17 o 4 0 10 43.40 41.54 5.46 o 5 0 10 0.75 5.45 5.67 o -5 1 10 8.17 6.82 8.22 o -4 1 10 8.61 8.61 7.80 o -3 1 10 41.08 44.49 6.22 o -2 1 10 27.40 20.72 6.06 o -1 1 10 62.45 71.18 7.21 o 0 1 10 13.13 6.57 4.09 o 1 1 10 62.55 62.84 7.11 o 2 1 10 27.35 23.79 6.17 o 3 1 10 41.17 44.86 6.18 o 4 1 10 8.63 15.14 8.37 o 5 1 10 8.21 10.13 7.91 o -5 2 10 34.54 38.95 8.75 o -4 2 10 43.71 46.75 7.81 o -3 2 10 95.29 102.75 6.69 o -2 2 10 2.18 6.20 6.96 o -1 2 10 3.52 6.10 6.51 o 0 2 10 130.98 135.02 5.99 o 1 2 10 3.52 5.26 5.72 o 2 2 10 2.20 2.57 6.23 o 3 2 10 95.34 106.20 7.12 o 4 2 10 43.69 37.55 8.01 o 5 2 10 34.60 40.42 10.30 o 1 0 11 32.14 32.73 4.45 o 2 0 11 37.36 27.37 4.71 o 3 0 11 29.29 34.82 5.05 o 4 0 11 15.03 19.94 5.58 o 5 0 11 5.67 8.14 6.79 o -5 1 11 15.18 19.49 10.42 o -4 1 11 30.50 34.38 7.88 o -3 1 11 8.33 7.66 6.94 o -2 1 11 49.82 43.75 7.35 o -1 1 11 8.16 10.33 6.20 o 0 1 11 49.29 39.47 4.83 o 1 1 11 8.19 5.79 6.06 o 2 1 11 49.89 45.96 7.41 o 3 1 11 8.33 10.69 6.97 o 4 1 11 30.60 25.36 7.46 o 5 1 11 15.20 16.40 11.80 o -4 2 11 21.79 27.27 7.84 o -3 2 11 7.45 8.67 8.87 o -2 2 11 26.04 26.02 7.19 o -1 2 11 3.02 7.79 6.74 o 0 2 11 0.02 4.25 4.81 o 1 2 11 3.01 5.80 6.70 o 2 2 11 26.07 27.20 6.97 o 3 2 11 7.38 5.94 8.63 o 4 2 11 21.82 18.54 8.22 o 0 0 12 75.42 68.74 6.19 o 1 0 12 27.64 30.25 5.03 o 2 0 12 14.49 12.83 4.93 o 3 0 12 42.48 38.29 7.21 o 4 0 12 4.42 7.68 6.97 o -4 1 12 47.81 44.69 10.24 o -3 1 12 10.23 19.23 8.90 o -2 1 12 30.64 23.94 7.16 o -1 1 12 1.29 1.85 6.75 o 0 1 12 26.56 29.16 5.54 o 1 1 12 1.30 4.29 6.67 o 2 1 12 30.63 31.73 7.30 o 3 1 12 10.21 6.31 8.54 o 4 1 12 47.73 47.26 10.42 o -3 2 12 34.25 29.76 9.28 o -2 2 12 33.44 26.89 8.17 o -1 2 12 9.95 9.24 7.09 o 0 2 12 14.91 10.56 6.09 o 1 2 12 9.98 6.43 7.11 o 2 2 12 33.40 27.59 8.05 o 3 2 12 34.31 23.15 9.18 o 1 0 13 4.54 7.90 5.33 o 2 0 13 1.51 7.45 5.55 o 3 0 13 49.20 52.14 7.61 o -3 1 13 13.07 8.04 9.34 o -2 1 13 47.40 38.03 8.13 o -1 1 13 47.16 41.56 8.22 o 0 1 13 9.64 14.60 6.51 o 1 1 13 47.19 41.90 8.13 o 2 1 13 47.46 46.68 8.32 o 3 1 13 13.01 10.57 9.59 o -3 2 13 8.11 6.36 11.45 o -2 2 13 18.53 24.14 8.46 o -1 2 13 33.41 27.46 8.12 o 0 2 13 69.97 53.13 13.77 o 1 2 13 33.42 32.23 8.21 o 2 2 13 18.52 17.00 8.15 o 3 2 13 8.13 11.14 11.15 o 0 0 14 28.07 22.80 12.73 o 1 0 14 14.10 12.09 6.73 o 2 0 14 6.98 8.05 7.13 o -2 1 14 14.14 19.43 8.63 o -1 1 14 5.03 15.63 8.13 o 0 1 14 0.96 8.19 12.82 o 1 1 14 5.04 10.17 8.20 o 2 1 14 14.18 21.30 8.65 o -2 2 14 5.76 11.97 8.98 o -1 2 14 12.48 12.15 8.89 o 0 2 14 0.03 5.35 13.38 o 1 2 14 12.50 21.00 8.55 o 2 2 14 5.76 8.79 8.79 o -1 1 15 20.70 22.85 11.72 o 0 1 15 26.62 35.59 19.70 o 1 1 15 20.71 17.26 10.98 o -1 2 15 4.41 13.64 20.51 o