#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105103.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_2105103_Fobs loop_ _publ_author_name 'Zakharov, Boris A.' 'Kolesov, Boris A.' 'Boldyreva, Elena V.' _publ_section_title ; Effect of pressure on crystalline L- and DL-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study ; _journal_coeditor_code GP5049 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 275 _journal_page_last 286 _journal_volume 68 _journal_year 2012 _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 102.350 _cell_angle_gamma 90.000 _cell_length_a 4.7505 _cell_length_b 8.6644 _cell_length_c 9.7253 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.6894 _cod_data_source_file gp5049DL-serine4.4GPasup12.hkl _cod_data_source_block DL-serine4.4GPa #BEGIN Tags that were not found in dictionaries: _shelx_title ; ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 43.13 _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 0 749.48 761.44 6.02 o 4 0 0 603.26 610.85 9.99 o 6 0 0 20.16 16.82 3.58 o 2 1 0 128.85 141.77 1.33 o 3 1 0 21.51 23.31 0.59 o 4 1 0 0.24 0.53 0.50 o 6 1 0 66.46 52.42 7.12 o 0 2 0 243.77 231.31 1.87 o 1 2 0 1455.14 1402.99 12.08 o 3 2 0 49.02 50.67 0.99 o 4 2 0 21.47 23.36 0.99 o 6 2 0 21.33 13.86 3.85 o 1 3 0 1382.17 1332.63 10.07 o 2 3 0 1035.74 1059.77 7.96 o 3 3 0 419.91 419.74 5.39 o 4 3 0 9.75 9.58 0.76 o 5 3 0 52.77 51.29 2.33 o 6 3 0 10.35 5.97 1.48 o 0 4 0 1210.58 1174.09 11.23 o 1 4 0 10.29 11.63 0.40 o 2 4 0 179.20 176.49 2.28 o 3 4 0 12.30 11.38 0.58 o 4 4 0 24.32 27.76 1.26 o 5 4 0 1.55 2.77 0.93 o 6 4 0 31.28 20.28 4.85 o 1 5 0 1.89 2.48 0.25 o 2 5 0 4.62 4.88 0.37 o 3 5 0 1.68 0.90 0.49 o 4 5 0 47.45 50.08 1.77 o 5 5 0 0.40 1.51 1.17 o 1 6 0 21.98 25.29 0.75 o 2 6 0 3.68 4.20 0.47 o 3 6 0 20.48 23.90 1.08 o 4 6 0 44.94 41.85 1.99 o 5 6 0 53.22 55.30 2.80 o 1 7 0 5.31 4.59 0.51 o 2 7 0 3.02 3.74 0.55 o 3 7 0 41.15 37.18 1.53 o 4 7 0 6.10 4.54 0.94 o 5 7 0 1.67 4.37 1.44 o 0 8 0 604.28 569.18 7.75 o 1 8 0 10.70 12.28 0.77 o 2 8 0 28.87 30.94 1.22 o 3 8 0 50.29 49.81 1.88 o 4 8 0 14.96 17.98 1.67 o 5 8 0 6.21 9.67 5.00 o 1 9 0 97.71 101.11 2.57 o 3 9 0 32.58 33.52 1.73 o 4 9 0 0.00 1.05 1.22 o 0 10 0 26.50 28.50 1.82 o 1 10 0 12.96 11.57 1.08 o 2 10 0 5.95 6.52 1.03 o 3 10 0 0.98 1.57 1.10 o 4 10 0 8.84 8.33 4.64 o 1 11 0 0.00 1.19 1.01 o 2 11 0 113.88 115.83 3.97 o 3 11 0 1.60 2.85 2.54 o 0 12 0 23.38 22.28 3.25 o 1 12 0 51.50 52.35 2.97 o 2 12 0 2.12 0.99 3.74 o -5 0 1 193.19 201.29 4.65 o -3 0 1 88.48 78.64 1.45 o -1 0 1 103.40 97.04 1.39 o 3 0 1 336.30 376.57 4.61 o 5 0 1 81.80 64.49 5.77 o -6 1 1 6.99 5.66 1.10 o -5 1 1 138.69 135.53 3.00 o -4 1 1 146.12 157.21 2.04 o -3 1 1 174.60 172.44 1.98 o -2 1 1 213.88 208.14 1.65 o 2 1 1 1860.22 1860.08 23.92 o 3 1 1 589.59 594.79 4.53 o 5 1 1 5.18 4.81 1.42 o -6 2 1 47.22 52.32 2.80 o -5 2 1 28.00 27.73 1.42 o -4 2 1 245.69 254.37 2.58 o -3 2 1 278.50 275.08 2.11 o -2 2 1 620.46 616.87 5.74 o -1 2 1 847.67 869.23 9.48 o 1 2 1 1494.01 1505.05 19.07 o 2 2 1 81.88 88.03 1.42 o 4 2 1 3.08 3.95 0.91 o -6 3 1 0.41 1.94 1.18 o -5 3 1 69.31 71.01 2.18 o -4 3 1 2.47 2.57 0.45 o -3 3 1 91.78 100.92 1.33 o -2 3 1 19.12 20.73 0.46 o -1 3 1 502.56 443.22 3.62 o 0 3 1 1222.28 1330.62 7.69 o 1 3 1 0.11 0.24 0.15 o 2 3 1 213.79 226.79 2.02 o 3 3 1 54.14 56.00 1.32 o 4 3 1 30.31 29.96 1.66 o 5 3 1 4.48 3.86 1.09 o -6 4 1 2.35 3.55 1.27 o -5 4 1 2.22 3.20 0.75 o -4 4 1 71.87 74.47 1.79 o -3 4 1 42.14 40.75 1.09 o -2 4 1 64.76 61.78 1.06 o -1 4 1 584.21 582.39 3.74 o 0 4 1 312.63 303.23 4.67 o 1 4 1 149.34 151.56 2.10 o 2 4 1 11.83 12.96 0.43 o 3 4 1 77.28 68.86 1.64 o 4 4 1 44.30 48.59 2.34 o -6 5 1 2.47 2.03 1.72 o -5 5 1 36.56 37.26 1.68 o -4 5 1 5.90 5.50 0.66 o -2 5 1 90.67 87.29 1.32 o -1 5 1 87.62 93.87 0.98 o 0 5 1 123.98 118.64 1.48 o 1 5 1 1.40 1.45 0.22 o 2 5 1 1.97 2.06 0.37 o 3 5 1 8.40 6.67 0.81 o 4 5 1 0.43 1.59 0.86 o 5 5 1 6.90 0.25 2.97 o -6 6 1 4.14 0.42 4.23 o -5 6 1 3.95 4.97 0.93 o -4 6 1 98.55 94.51 2.40 o -3 6 1 15.32 13.44 0.74 o -2 6 1 444.46 445.36 3.37 o -1 6 1 2.61 2.62 0.34 o 0 6 1 6.34 5.64 0.48 o 1 6 1 87.94 90.63 1.53 o 2 6 1 132.73 130.53 2.20 o 3 6 1 17.29 17.24 1.08 o 4 6 1 14.94 15.60 1.70 o -5 7 1 2.77 2.86 1.09 o -4 7 1 58.31 58.03 2.20 o -3 7 1 0.31 1.03 0.59 o -2 7 1 14.93 14.77 0.81 o -1 7 1 0.95 1.04 0.37 o 0 7 1 5.69 6.53 0.53 o 1 7 1 28.70 25.27 1.04 o 2 7 1 249.51 240.74 4.18 o 4 7 1 1.15 1.87 1.23 o -5 8 1 13.68 12.94 1.72 o -4 8 1 25.92 24.92 1.58 o -3 8 1 3.64 4.46 0.77 o -2 8 1 2.33 2.51 0.58 o -1 8 1 74.91 76.14 1.66 o 0 8 1 27.55 27.94 1.09 o 1 8 1 86.45 89.18 2.22 o 2 8 1 16.17 16.35 1.23 o 3 8 1 0.00 1.17 0.90 o 4 8 1 0.38 1.43 2.27 o -4 9 1 20.83 21.07 1.62 o -3 9 1 0.07 0.96 0.76 o -2 9 1 0.77 1.31 0.66 o -1 9 1 324.52 320.81 5.93 o 0 9 1 0.34 1.15 0.55 o 1 9 1 0.46 0.69 0.62 o 2 9 1 12.65 12.95 1.20 o 3 9 1 175.26 179.99 5.18 o 4 9 1 0.53 1.52 2.66 o -4 10 1 1.91 2.20 2.63 o -3 10 1 22.23 23.49 1.65 o -2 10 1 16.38 19.14 1.47 o -1 10 1 9.03 8.83 1.02 o 0 10 1 190.04 188.98 3.41 o 1 10 1 44.30 44.19 2.25 o 2 10 1 2.00 2.71 1.10 o 3 10 1 18.80 20.49 2.48 o -3 11 1 8.21 3.70 3.32 o -2 11 1 22.80 22.20 1.75 o 0 11 1 2.45 2.39 1.15 o 1 11 1 22.26 21.51 1.95 o 2 11 1 0.31 1.46 1.24 o 3 11 1 0.71 3.08 3.93 o -2 12 1 65.63 54.66 9.50 o -1 12 1 35.03 34.44 2.49 o 0 12 1 19.97 21.35 2.15 o 1 12 1 51.99 50.73 4.04 o -6 0 2 129.77 125.96 5.76 o -4 0 2 5.64 4.72 0.70 o -2 0 2 1099.33 1039.95 17.96 o -6 1 2 0.27 0.97 0.92 o -5 1 2 36.86 38.15 1.42 o -4 1 2 234.07 237.88 2.48 o -3 1 2 51.49 50.20 0.79 o -2 1 2 234.95 252.75 2.84 o -6 2 2 47.30 47.46 2.33 o -5 2 2 56.64 55.75 2.00 o -4 2 2 22.18 20.20 0.78 o -3 2 2 6.18 4.87 0.30 o -2 2 2 422.36 448.62 4.97 o -1 2 2 761.15 706.87 105.39 o -6 3 2 28.53 27.15 1.87 o -4 3 2 62.02 61.20 1.45 o -3 3 2 116.32 100.69 1.42 o -2 3 2 8.44 9.04 0.42 o -1 3 2 516.25 520.37 4.59 o 0 3 2 93.40 97.73 5.34 o 2 3 2 204.00 163.56 19.86 o 3 3 2 4.30 2.35 1.27 o -6 4 2 109.72 117.23 3.75 o -5 4 2 4.93 4.87 0.86 o -4 4 2 32.94 29.50 1.15 o -3 4 2 51.04 51.47 1.29 o -2 4 2 27.70 28.18 0.59 o -1 4 2 31.71 34.27 1.03 o 0 4 2 28.79 28.72 1.08 o 1 4 2 129.53 132.91 2.87 o 3 4 2 3.39 3.50 1.17 o -6 5 2 29.77 37.05 2.60 o -5 5 2 0.38 1.40 0.77 o -4 5 2 1.09 0.89 0.55 o -2 5 2 1.36 0.69 0.36 o -1 5 2 358.71 352.43 3.47 o 0 5 2 244.32 230.17 3.07 o 2 5 2 5.51 6.72 0.94 o 3 5 2 9.26 7.17 1.31 o -6 6 2 13.75 14.99 3.64 o -5 6 2 8.23 7.46 0.88 o -4 6 2 19.11 19.17 1.13 o -3 6 2 0.56 1.37 0.46 o -2 6 2 149.77 173.18 6.81 o -1 6 2 311.59 315.60 3.96 o 0 6 2 94.70 93.50 1.62 o 1 6 2 210.74 217.74 2.86 o 2 6 2 38.51 38.47 1.87 o 3 6 2 26.57 32.16 2.61 o -5 7 2 2.43 2.07 0.97 o -4 7 2 3.72 6.11 0.98 o -3 7 2 1.98 2.07 0.54 o -2 7 2 42.15 38.89 1.39 o -1 7 2 38.88 39.80 1.34 o 0 7 2 226.14 215.10 2.90 o 1 7 2 231.92 241.17 3.50 o 2 7 2 0.04 0.65 0.71 o 3 7 2 11.61 10.43 1.71 o -5 8 2 1.14 2.08 1.06 o -4 8 2 5.85 6.26 0.95 o -3 8 2 16.95 17.69 1.08 o -2 8 2 141.21 139.75 2.62 o -1 8 2 0.68 1.60 0.58 o 1 8 2 105.18 108.20 3.12 o 2 8 2 109.95 103.70 13.50 o 3 8 2 2.35 1.07 1.46 o -4 9 2 24.33 21.67 1.55 o -3 9 2 1.12 2.85 0.86 o -2 9 2 53.22 48.88 1.84 o -1 9 2 21.04 17.79 1.28 o 0 9 2 4.34 4.11 0.80 o 1 9 2 51.49 50.82 2.73 o 2 9 2 16.12 16.43 2.64 o -4 10 2 7.56 9.76 2.77 o -3 10 2 14.90 16.99 1.59 o -2 10 2 41.89 37.78 2.15 o -1 10 2 0.76 1.07 0.81 o 0 10 2 1.10 2.25 0.86 o 1 10 2 99.32 101.50 6.12 o 2 10 2 35.61 40.06 4.18 o -3 11 2 36.03 42.49 7.71 o -1 11 2 23.46 24.66 2.24 o 0 11 2 16.62 14.08 1.75 o 1 11 2 119.82 127.96 6.02 o -1 12 2 1.35 4.57 2.20 o 0 12 2 0.00 0.29 2.03 o -5 0 3 155.72 158.54 4.11 o -3 0 3 18.53 16.91 0.94 o -6 1 3 1.97 2.30 0.88 o -5 1 3 20.18 21.03 1.15 o -4 1 3 247.67 248.26 4.17 o -3 1 3 408.78 426.09 3.89 o -2 1 3 185.29 202.96 8.42 o -6 2 3 7.75 5.45 1.51 o -5 2 3 3.76 4.30 0.80 o -4 2 3 167.27 162.57 2.63 o -3 2 3 4.91 5.44 0.39 o -2 2 3 0.23 0.75 0.50 o -6 3 3 1.82 3.43 1.12 o -5 3 3 46.76 47.79 1.81 o -4 3 3 8.72 6.99 0.69 o -3 3 3 509.00 482.97 4.08 o -2 3 3 9.22 9.96 0.74 o -6 4 3 7.09 8.69 1.44 o -5 4 3 24.65 21.98 1.40 o -4 4 3 113.65 103.41 2.27 o -3 4 3 1.67 1.19 0.43 o -2 4 3 26.35 25.29 1.06 o -1 4 3 802.84 860.51 10.67 o -6 5 3 59.53 59.23 3.59 o -5 5 3 4.28 4.07 0.87 o -4 5 3 36.88 36.24 1.46 o -3 5 3 314.01 304.98 3.94 o -1 5 3 535.46 529.00 6.26 o -6 6 3 0.24 0.27 2.73 o -5 6 3 7.70 8.27 1.09 o -4 6 3 27.87 28.29 1.42 o -3 6 3 17.72 16.82 0.96 o -2 6 3 45.35 44.97 1.62 o -1 6 3 0.41 0.56 0.44 o -5 7 3 74.75 75.02 2.86 o -4 7 3 74.44 69.88 2.53 o -3 7 3 26.31 29.02 1.51 o -2 7 3 2.96 2.04 0.77 o -1 7 3 9.19 10.06 0.80 o -5 8 3 58.71 67.55 3.64 o -4 8 3 0.09 1.70 0.99 o -3 8 3 17.17 18.81 1.42 o -2 8 3 0.78 2.06 0.79 o -1 8 3 14.22 14.11 1.13 o 0 8 3 0.04 1.20 1.03 o 1 8 3 85.54 71.56 11.21 o -4 9 3 56.74 55.67 3.00 o -3 9 3 87.31 90.25 3.22 o -2 9 3 1.63 1.97 0.87 o -1 9 3 3.48 2.72 1.03 o 0 9 3 2.25 3.42 1.98 o -4 10 3 2.62 1.70 2.93 o -3 10 3 40.83 36.64 2.46 o -2 10 3 9.09 9.09 1.59 o -1 10 3 0.41 2.56 2.21 o 0 10 3 21.92 20.16 2.84 o -2 11 3 1.08 2.49 2.53 o -1 11 3 1.81 1.53 2.04 o -6 0 4 0.83 4.98 2.40 o -6 1 4 12.51 11.80 1.76 o -5 1 4 89.36 95.24 3.29 o -4 1 4 36.73 33.96 2.46 o -3 1 4 180.45 167.35 9.04 o -6 2 4 5.24 5.02 1.62 o -5 2 4 54.10 58.04 2.91 o -4 2 4 37.09 36.91 1.72 o -3 2 4 135.79 141.79 5.85 o -6 3 4 21.25 19.28 2.24 o -5 3 4 270.97 274.61 5.81 o -4 3 4 32.34 35.23 1.87 o -3 3 4 108.31 104.12 5.43 o -6 4 4 14.29 14.36 2.05 o -5 4 4 11.70 12.26 1.38 o -4 4 4 6.14 7.06 1.17 o -3 4 4 8.41 7.99 0.86 o -6 5 4 85.04 95.49 5.64 o -5 5 4 66.21 64.74 3.04 o -4 5 4 0.26 0.93 0.87 o -3 5 4 34.86 34.33 4.23 o -6 6 4 1.60 0.35 3.50 o -5 6 4 6.39 7.93 1.82 o -4 6 4 255.88 243.38 12.55 o -2 6 4 0.00 0.58 1.26 o -5 7 4 43.39 38.98 4.62 o -4 7 4 52.81 49.87 5.45 o -3 7 4 44.11 55.65 4.70 o -2 7 4 27.58 28.16 3.74 o -5 8 4 3.37 5.93 3.88 o -4 8 4 14.94 14.70 2.90 o -3 8 4 7.27 7.50 2.40 o -2 8 4 0.94 0.41 1.33 o -4 9 4 11.72 12.62 2.49 o -3 9 4 34.93 36.97 6.45 o -2 9 4 71.57 66.19 8.36 o -3 10 4 19.75 22.88 5.82 o