#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/47/2104782.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_2104782_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 5.7952 _cell_length_b 5.9332 _cell_length_c 12.3624 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.7850 _[local]_cod_data_source_file gp50380.2GPasup2.hkl _[local]_cod_data_source_block 0.2GPa #BEGIN Tags that were not found in dictionaries: _shelx_title ' LALA02_B IN P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 69.26 _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 2694.74 3010.72 33.91 o 4 0 0 125.18 121.31 4.34 o 6 0 0 0.00 -2.73 5.36 o 2 1 0 2648.43 2654.87 48.53 o 3 1 0 24.62 23.73 1.39 o 4 1 0 200.92 198.67 7.04 o 5 1 0 175.81 164.85 9.72 o 6 1 0 0.34 -1.17 4.07 o 7 1 0 93.05 95.63 11.47 o 1 0 1 699.90 759.38 11.43 o 2 0 1 479.46 509.56 4.44 o 3 0 1 78.02 78.88 1.77 o 4 0 1 20.07 22.47 2.47 o 5 0 1 129.58 135.64 3.74 o 6 0 1 37.65 40.19 4.56 o 7 0 1 20.98 21.67 6.31 o -7 1 1 8.56 4.99 7.94 o -6 1 1 0.73 -0.99 4.49 o -5 1 1 54.92 49.73 4.14 o -4 1 1 168.07 160.19 6.91 o -3 1 1 212.88 212.11 3.89 o -2 1 1 45.71 39.91 2.87 o 2 1 1 45.68 45.90 1.97 o 3 1 1 212.66 219.17 4.35 o 4 1 1 167.79 157.44 6.66 o 5 1 1 54.98 51.50 3.49 o 6 1 1 0.73 2.21 4.37 o 7 1 1 8.56 4.52 7.18 o 1 0 2 170.02 116.81 2.34 o 2 0 2 144.75 163.72 1.76 o 3 0 2 116.85 122.45 2.15 o 4 0 2 63.68 65.29 2.53 o 5 0 2 82.33 82.36 4.46 o 6 0 2 8.66 8.32 4.38 o 7 0 2 182.27 204.29 9.74 o -7 1 2 23.30 19.63 6.39 o -6 1 2 3.00 -2.42 4.58 o -5 1 2 248.55 246.38 7.53 o -4 1 2 15.76 16.59 2.59 o -3 1 2 158.55 158.94 4.74 o -2 1 2 497.73 457.25 10.46 o -1 1 2 88.53 80.74 4.83 o 1 1 2 88.70 108.53 3.82 o 2 1 2 497.77 500.90 18.78 o 3 1 2 158.93 164.41 4.43 o 4 1 2 15.75 15.70 2.39 o 5 1 2 248.71 246.26 17.79 o 6 1 2 3.00 6.06 4.35 o 7 1 2 23.31 19.15 6.72 o -5 2 2 90.82 77.44 15.60 o 1 0 3 554.75 599.14 13.08 o 2 0 3 60.67 55.39 1.24 o 3 0 3 147.20 138.73 2.27 o 4 0 3 5.51 4.99 2.24 o 5 0 3 28.86 30.72 4.06 o 6 0 3 0.70 -1.34 4.52 o 7 0 3 0.08 3.80 5.06 o -7 1 3 25.84 26.85 6.07 o -6 1 3 6.54 7.17 4.74 o -5 1 3 86.80 79.61 4.98 o -4 1 3 14.90 14.02 2.45 o -3 1 3 62.03 59.73 2.51 o -2 1 3 129.50 122.07 4.52 o -1 1 3 860.18 897.48 16.13 o 0 1 3 86.93 81.25 5.59 o 1 1 3 859.68 963.71 42.46 o 2 1 3 129.40 140.58 2.37 o 3 1 3 62.23 63.03 2.20 o 4 1 3 14.92 15.39 2.50 o 5 1 3 86.69 73.83 6.76 o 6 1 3 6.56 6.58 4.41 o 7 1 3 25.91 30.81 8.29 o -5 2 3 11.04 15.36 14.21 o -4 2 3 81.16 85.78 9.09 o 4 2 3 81.18 86.29 8.46 o 5 2 3 11.13 6.90 10.66 o 0 0 4 4796.29 4608.03 87.78 o 1 0 4 69.90 71.46 1.53 o 2 0 4 150.48 141.40 2.53 o 3 0 4 493.77 505.98 6.08 o 4 0 4 145.56 148.88 3.46 o 5 0 4 234.31 233.42 6.10 o 6 0 4 8.18 7.38 4.71 o 7 0 4 11.17 11.08 6.16 o -7 1 4 40.29 22.52 12.69 o -6 1 4 9.94 8.66 5.33 o -5 1 4 44.29 45.56 5.09 o -4 1 4 67.53 66.31 3.53 o -3 1 4 70.81 67.63 2.54 o -2 1 4 786.66 760.14 12.32 o -1 1 4 122.70 122.28 5.09 o 0 1 4 1287.95 1286.29 20.40 o 1 1 4 122.66 122.85 3.10 o 2 1 4 786.14 810.16 16.60 o 3 1 4 70.64 69.59 3.15 o 4 1 4 67.26 70.82 3.58 o 5 1 4 44.24 35.42 4.36 o 6 1 4 9.88 7.66 4.52 o -6 2 4 5.93 -4.81 11.44 o -5 2 4 66.49 79.05 17.02 o -4 2 4 4.43 6.46 8.16 o -3 2 4 32.34 36.49 7.35 o 3 2 4 32.38 37.78 7.83 o 4 2 4 4.46 8.73 5.51 o 5 2 4 66.49 71.76 12.10 o 1 0 5 0.12 -0.24 0.90 o 2 0 5 419.76 417.91 9.81 o 3 0 5 44.16 44.23 2.36 o 4 0 5 1.73 3.78 2.63 o 5 0 5 96.06 99.24 4.41 o 6 0 5 29.94 30.57 4.93 o 7 0 5 8.83 9.12 15.39 o -6 1 5 2.86 1.24 5.31 o -5 1 5 3.99 1.43 4.48 o -4 1 5 49.39 50.28 3.34 o -3 1 5 19.28 18.64 2.29 o -2 1 5 11.54 8.77 1.67 o -1 1 5 312.43 316.09 8.16 o 0 1 5 237.06 255.42 3.32 o 1 1 5 312.55 317.84 11.01 o 2 1 5 11.48 12.49 1.93 o 3 1 5 19.32 18.25 2.20 o 4 1 5 49.30 52.35 3.47 o 5 1 5 3.97 5.92 4.48 o 6 1 5 2.85 -0.62 5.46 o -6 2 5 27.20 33.60 12.23 o -5 2 5 25.89 24.57 14.73 o -4 2 5 25.22 26.41 9.98 o -3 2 5 157.91 150.95 7.37 o -2 2 5 5.63 0.25 6.58 o 2 2 5 5.60 6.02 4.64 o 3 2 5 157.79 157.14 7.50 o 4 2 5 25.20 30.10 6.48 o 5 2 5 25.91 24.21 8.17 o 6 2 5 27.15 42.66 18.79 o 0 0 6 78.56 84.31 3.17 o 1 0 6 320.67 338.02 6.42 o 2 0 6 61.45 53.65 2.51 o 3 0 6 174.79 193.79 4.01 o 4 0 6 30.14 27.11 3.22 o 5 0 6 0.56 0.46 3.75 o 6 0 6 4.42 3.30 5.04 o -6 1 6 9.10 12.36 6.11 o -5 1 6 109.16 114.42 5.71 o -4 1 6 71.73 72.14 4.27 o -3 1 6 75.01 69.32 2.95 o -2 1 6 126.65 123.89 3.30 o -1 1 6 13.93 12.55 2.05 o 0 1 6 36.04 37.92 2.33 o 1 1 6 13.96 14.25 2.01 o 2 1 6 126.61 132.37 3.39 o 3 1 6 75.06 74.73 3.41 o 4 1 6 71.82 83.12 4.81 o 5 1 6 109.22 115.31 7.07 o 6 1 6 9.14 11.57 6.03 o -6 2 6 0.89 3.16 11.47 o -5 2 6 6.27 3.53 7.12 o -4 2 6 53.55 43.00 7.76 o -3 2 6 46.14 43.31 5.52 o -2 2 6 156.79 146.42 6.44 o -1 2 6 7.86 11.04 7.07 o 0 2 6 1283.59 1200.21 24.41 o 1 2 6 7.91 7.55 4.50 o 2 2 6 156.69 170.74 6.48 o 3 2 6 46.12 46.67 5.65 o 4 2 6 53.52 58.53 6.74 o 5 2 6 6.29 7.52 8.50 o 6 2 6 0.88 2.85 19.19 o 1 0 7 17.90 17.50 1.49 o 2 0 7 3.11 2.56 2.28 o 3 0 7 8.06 6.93 2.74 o 4 0 7 7.59 8.56 3.67 o 5 0 7 2.04 2.12 3.84 o 6 0 7 39.88 45.05 7.12 o -6 1 7 1.37 9.87 8.29 o -5 1 7 37.27 39.23 4.59 o -4 1 7 36.94 35.97 4.09 o -3 1 7 2.33 2.16 2.84 o -2 1 7 86.83 84.03 3.34 o -1 1 7 200.88 199.82 4.78 o 0 1 7 16.35 16.03 2.32 o 1 1 7 200.69 205.90 4.71 o 2 1 7 86.88 82.15 3.22 o 3 1 7 2.31 2.72 2.71 o 4 1 7 36.98 29.28 4.41 o 5 1 7 37.27 33.78 5.04 o 6 1 7 1.38 10.88 10.18 o -6 2 7 18.94 20.29 13.97 o -5 2 7 6.58 -1.11 6.95 o -4 2 7 45.39 36.64 6.27 o -3 2 7 61.33 60.24 6.67 o -2 2 7 52.68 48.11 5.41 o -1 2 7 60.62 58.84 4.54 o 0 2 7 112.44 110.24 6.23 o 1 2 7 60.68 62.04 4.43 o 2 2 7 52.70 60.34 4.85 o 3 2 7 61.26 67.56 6.79 o 4 2 7 45.51 53.14 7.05 o 5 2 7 6.54 1.46 9.28 o 0 0 8 17.15 17.89 3.02 o 1 0 8 38.84 37.08 2.10 o 2 0 8 57.76 58.33 2.74 o 3 0 8 19.28 22.86 3.21 o 4 0 8 36.89 29.34 4.09 o 5 0 8 63.43 68.45 4.81 o 6 0 8 12.45 15.58 6.99 o -6 1 8 3.96 7.80 9.93 o -5 1 8 20.45 19.36 5.06 o -4 1 8 32.19 28.33 4.54 o -3 1 8 134.03 127.36 4.45 o -2 1 8 2.97 5.18 2.62 o -1 1 8 122.76 124.92 3.84 o 0 1 8 220.19 238.25 5.23 o 1 1 8 122.75 125.32 3.32 o 2 1 8 2.95 3.41 2.64 o 3 1 8 133.88 131.74 6.34 o 4 1 8 32.13 26.96 4.49 o 5 1 8 20.43 20.29 5.21 o -5 2 8 17.33 11.93 6.09 o -4 2 8 37.84 22.60 6.34 o -3 2 8 49.81 41.79 6.53 o -2 2 8 76.11 81.34 6.38 o -1 2 8 1.40 3.05 3.71 o 0 2 8 3.80 1.18 3.43 o 1 2 8 1.43 2.16 3.64 o 2 2 8 75.95 76.07 4.95 o 3 2 8 49.83 54.49 5.94 o 4 2 8 37.87 53.80 7.64 o 5 2 8 17.26 20.15 7.93 o 1 0 9 11.55 10.09 2.36 o 2 0 9 15.49 13.94 2.65 o 3 0 9 61.48 64.90 3.72 o 4 0 9 6.27 4.83 3.91 o 5 0 9 33.72 34.60 4.64 o -5 1 9 30.20 26.47 6.61 o -4 1 9 0.17 -0.04 4.69 o -3 1 9 13.89 15.22 3.70 o -2 1 9 31.38 34.46 3.06 o -1 1 9 121.48 122.25 4.32 o 0 1 9 0.77 2.32 3.38 o 1 1 9 121.58 124.82 4.76 o 2 1 9 31.33 30.17 3.24 o 3 1 9 13.79 13.41 3.78 o 4 1 9 0.17 -2.63 5.46 o 5 1 9 30.23 28.12 6.91 o -5 2 9 8.92 12.05 7.53 o -4 2 9 16.05 20.09 6.01 o -3 2 9 118.12 116.24 8.21 o -2 2 9 50.59 49.96 5.71 o -1 2 9 121.47 119.34 6.21 o 0 2 9 116.76 114.74 6.04 o 1 2 9 121.40 120.34 5.66 o 2 2 9 50.71 54.65 5.20 o 3 2 9 118.10 126.68 7.65 o 4 2 9 16.13 17.20 6.53 o 5 2 9 8.92 10.90 8.28 o 0 0 10 3.11 8.24 3.72 o 1 0 10 57.83 56.18 3.85 o 2 0 10 17.77 18.49 3.40 o 3 0 10 19.22 17.83 3.61 o 4 0 10 38.43 38.82 4.47 o 5 0 10 2.19 1.46 4.75 o -5 1 10 1.64 0.92 6.69 o -4 1 10 5.77 1.34 6.46 o -3 1 10 39.65 43.23 5.52 o -2 1 10 23.88 22.70 5.07 o -1 1 10 52.41 57.01 6.46 o 0 1 10 19.06 18.18 4.04 o 1 1 10 52.48 56.78 6.61 o 2 1 10 23.83 24.89 5.28 o 3 1 10 39.71 44.75 5.67 o 4 1 10 5.80 18.62 7.77 o 5 1 10 1.65 1.39 7.21 o -5 2 10 38.29 31.63 8.20 o -4 2 10 57.64 59.52 7.92 o -3 2 10 72.14 84.57 8.19 o -2 2 10 0.62 4.25 6.47 o -1 2 10 7.31 8.27 6.00 o 0 2 10 107.35 110.14 5.81 o 1 2 10 7.32 9.05 5.29 o 2 2 10 0.63 1.80 5.84 o 3 2 10 72.14 85.81 7.14 o 4 2 10 57.63 61.56 7.77 o 5 2 10 38.33 45.81 9.34 o 1 0 11 29.88 27.16 4.19 o 2 0 11 38.08 37.10 4.52 o 3 0 11 23.62 21.51 4.36 o 4 0 11 20.58 19.29 4.68 o 5 0 11 8.25 2.48 5.05 o -5 1 11 13.77 9.24 6.80 o -4 1 11 17.07 21.72 6.62 o -3 1 11 5.77 5.21 6.30 o -2 1 11 35.97 34.61 6.63 o -1 1 11 6.49 9.89 5.94 o 0 1 11 38.05 39.66 4.68 o 1 1 11 6.52 6.56 6.22 o 2 1 11 36.03 39.54 7.07 o 3 1 11 5.78 8.09 6.66 o 4 1 11 17.14 18.62 6.98 o 5 1 11 13.79 9.40 9.13 o -4 2 11 9.91 4.15 7.70 o -3 2 11 9.77 9.44 8.06 o -2 2 11 25.88 19.34 6.38 o -1 2 11 5.42 4.87 6.83 o 0 2 11 1.99 3.38 4.67 o 1 2 11 5.42 4.10 6.19 o 2 2 11 25.89 24.91 6.48 o 3 2 11 9.73 10.25 9.04 o 4 2 11 9.92 8.86 7.21 o 0 0 12 64.37 63.29 5.16 o 1 0 12 22.78 25.53 4.73 o 2 0 12 6.77 3.22 4.61 o 3 0 12 45.06 43.90 6.19 o 4 0 12 11.00 13.05 5.72 o -4 1 12 45.95 33.28 8.69 o -3 1 12 10.06 12.29 8.36 o -2 1 12 30.57 30.41 6.97 o -1 1 12 3.26 4.95 6.43 o 0 1 12 17.01 18.88 5.02 o 1 1 12 3.26 5.84 6.65 o 2 1 12 30.56 18.87 7.07 o 3 1 12 10.03 15.57 8.46 o 4 1 12 45.90 45.14 9.69 o -4 2 12 0.47 -0.08 12.18 o -3 2 12 21.10 27.08 8.62 o -2 2 12 21.32 19.21 7.15 o -1 2 12 8.09 7.68 6.35 o 0 2 12 5.88 9.66 5.54 o 1 2 12 8.11 4.09 6.43 o 2 2 12 21.30 22.45 7.27 o 3 2 12 21.15 14.47 7.89 o 4 2 12 0.48 -3.01 20.74 o 1 0 13 3.79 3.38 4.70 o 2 0 13 5.76 1.93 5.11 o 3 0 13 37.86 39.93 6.22 o -3 1 13 11.67 10.05 8.56 o -2 1 13 47.31 38.23 7.61 o -1 1 13 40.79 41.40 7.41 o 0 1 13 18.50 20.32 6.08 o 1 1 13 40.82 41.29 7.76 o 2 1 13 47.36 45.84 8.00 o 3 1 13 11.63 3.84 8.71 o -3 2 13 9.11 8.11 8.83 o -2 2 13 19.52 14.41 7.29 o -1 2 13 21.72 19.08 7.23 o 0 2 13 64.60 60.82 7.64 o 1 2 13 21.73 18.77 7.27 o 2 2 13 19.52 17.32 7.48 o 3 2 13 9.14 5.79 8.36 o 0 0 14 21.82 24.76 12.10 o 1 0 14 8.52 5.57 5.15 o 2 0 14 4.88 3.97 5.21 o 3 0 14 2.96 9.26 17.79 o -3 1 14 28.18 40.10 19.84 o -2 1 14 11.22 9.66 7.68 o -1 1 14 2.74 1.60 7.31 o 0 1 14 1.46 -1.71 12.58 o 1 1 14 2.73 6.50 7.54 o 2 1 14 11.25 9.69 8.11 o 3 1 14 28.26 23.18 18.57 o -2 2 14 6.24 1.37 7.84 o -1 2 14 21.93 17.76 7.67 o 0 2 14 0.17 8.94 12.73 o 1 2 14 21.97 17.93 8.97 o 2 2 14 6.23 9.93 7.79 o 1 0 15 20.87 18.73 6.07 o 2 0 15 50.33 36.51 19.97 o -1 1 15 11.53 8.24 8.26 o 0 1 15 19.80 17.71 13.91 o 1 1 15 11.53 10.86 11.18 o -1 2 15 3.18 -5.33 11.59 o 1 2 15 3.20 5.15 13.24 o