#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180909 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105097.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_2105097_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 101.582
_cell_angle_gamma 90.000
_cell_length_a 4.8329
_cell_length_b 8.9119
_cell_length_c 10.0875
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6883
_cod_data_source_file gp5049DL-serine1.1GPasup6.hkl
_cod_data_source_block DL-serine1.1GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 46.81
_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 0 395.33 399.94 5.08 o
4 0 0 346.44 364.49 5.53 o
6 0 0 124.20 121.70 7.32 o
2 1 0 249.67 265.35 2.17 o
3 1 0 25.70 25.93 0.70 o
5 1 0 28.35 29.65 1.74 o
6 1 0 77.92 76.59 4.01 o
0 2 0 327.69 312.53 4.54 o
1 2 0 1024.81 1022.93 12.67 o
2 2 0 23.16 21.32 0.81 o
3 2 0 141.22 150.87 1.57 o
4 2 0 41.73 40.12 1.32 o
5 2 0 64.53 66.75 2.90 o
6 2 0 6.67 5.60 1.38 o
1 3 0 1690.86 1634.72 16.65 o
2 3 0 956.98 1012.54 12.67 o
3 3 0 215.43 222.54 3.12 o
4 3 0 0.68 0.92 0.52 o
5 3 0 42.50 45.10 2.15 o
6 3 0 11.61 9.43 2.92 o
0 4 0 907.30 853.81 8.16 o
2 4 0 339.78 337.64 2.80 o
3 4 0 74.54 73.53 1.62 o
4 4 0 76.25 75.90 2.28 o
5 4 0 0.04 1.07 0.86 o
1 5 0 1.72 1.67 0.24 o
2 5 0 10.15 10.76 0.51 o
5 5 0 2.56 2.57 0.93 o
6 5 0 2.89 3.36 4.53 o
2 6 0 18.77 20.39 0.96 o
4 6 0 23.92 23.13 1.67 o
5 6 0 19.11 15.54 1.85 o
1 7 0 1.52 1.76 0.43 o
3 7 0 42.84 42.37 1.88 o
4 7 0 22.23 19.85 1.94 o
5 7 0 4.41 6.38 1.46 o
0 8 0 410.43 390.57 5.94 o
1 8 0 5.63 4.60 0.62 o
2 8 0 20.05 20.93 1.43 o
3 8 0 92.62 90.02 3.03 o
4 8 0 4.93 5.02 1.30 o
5 8 0 6.64 7.01 1.77 o
1 9 0 195.79 194.73 4.08 o
2 9 0 18.53 19.05 1.73 o
4 9 0 0.05 0.66 1.27 o
0 10 0 0.17 0.79 1.15 o
1 10 0 5.13 6.66 1.05 o
2 10 0 7.13 5.83 1.10 o
3 10 0 3.99 5.50 1.33 o
1 11 0 0.09 1.10 1.14 o
2 11 0 79.99 77.52 4.42 o
3 11 0 0.58 1.62 1.48 o
0 12 0 0.49 1.33 2.32 o
1 12 0 87.08 80.18 4.96 o
2 12 0 2.81 5.79 2.09 o
-5 0 1 123.42 130.68 4.42 o
-3 0 1 1.74 1.30 0.25 o
-1 0 1 27.48 26.08 1.00 o
3 0 1 395.71 418.28 4.44 o
5 0 1 99.54 103.53 6.72 o
-6 1 1 0.62 2.11 1.02 o
-5 1 1 169.70 172.31 3.42 o
-4 1 1 275.98 272.83 3.49 o
-3 1 1 212.84 210.96 1.98 o
-2 1 1 126.64 120.43 1.10 o
2 1 1 2191.64 2197.30 28.35 o
3 1 1 272.18 252.15 4.26 o
5 1 1 31.15 27.31 2.67 o
-6 2 1 36.22 39.78 2.64 o
-5 2 1 0.35 1.76 0.82 o
-4 2 1 226.88 234.46 2.73 o
-3 2 1 390.54 405.99 3.67 o
-2 2 1 537.62 541.83 4.43 o
-1 2 1 913.56 931.97 6.44 o
1 2 1 1478.89 1482.58 29.61 o
2 2 1 27.23 28.26 0.96 o
4 2 1 0.38 0.87 0.68 o
5 2 1 30.89 28.42 2.90 o
-6 3 1 3.18 4.32 1.37 o
-5 3 1 9.82 9.68 1.00 o
-4 3 1 9.70 9.15 0.70 o
-2 3 1 43.39 46.20 1.00 o
0 3 1 1185.51 1313.31 11.80 o
1 3 1 1.88 2.13 0.27 o
2 3 1 176.35 175.61 4.09 o
3 3 1 35.76 36.55 1.17 o
4 3 1 13.24 12.06 1.11 o
5 3 1 6.55 7.09 1.49 o
6 3 1 0.10 0.33 2.86 o
-6 4 1 17.43 18.72 2.19 o
-5 4 1 20.02 21.55 1.45 o
-4 4 1 58.89 59.50 1.91 o
-3 4 1 34.40 32.41 1.05 o
-2 4 1 86.79 81.06 1.65 o
-1 4 1 789.38 821.23 6.65 o
0 4 1 554.49 534.50 3.99 o
1 4 1 126.74 124.91 1.92 o
2 4 1 9.62 9.93 0.60 o
3 4 1 106.61 105.96 2.20 o
5 4 1 39.85 39.40 3.01 o
-6 5 1 0.15 2.91 1.76 o
-5 5 1 10.84 9.62 1.09 o
-4 5 1 0.38 1.25 0.61 o
-3 5 1 0.41 0.91 0.44 o
-1 5 1 169.00 172.63 1.85 o
0 5 1 124.08 117.70 1.64 o
1 5 1 23.88 22.31 0.78 o
2 5 1 1.38 1.19 0.31 o
3 5 1 0.48 0.80 0.56 o
4 5 1 10.96 8.08 1.13 o
5 5 1 8.20 7.46 1.96 o
-6 6 1 16.65 10.13 5.68 o
-5 6 1 20.82 20.04 1.69 o
-3 6 1 15.82 14.96 0.91 o
-2 6 1 262.93 259.56 3.16 o
-1 6 1 14.90 15.33 0.69 o
0 6 1 17.29 16.51 0.60 o
1 6 1 51.01 48.72 1.43 o
2 6 1 55.85 52.34 1.83 o
3 6 1 10.72 10.99 0.96 o
4 6 1 17.73 14.68 1.80 o
5 6 1 5.85 4.52 1.35 o
-5 7 1 1.69 1.63 1.10 o
-4 7 1 84.88 86.88 3.14 o
-3 7 1 0.17 0.81 0.59 o
-1 7 1 26.72 27.56 1.00 o
0 7 1 0.48 0.89 0.36 o
1 7 1 61.19 57.49 1.63 o
2 7 1 286.33 281.13 4.82 o
3 7 1 22.05 23.48 1.53 o
4 7 1 0.02 0.45 1.08 o
5 7 1 0.92 1.87 1.27 o
-5 8 1 19.17 19.82 2.22 o
-4 8 1 30.46 29.78 2.17 o
-3 8 1 16.41 16.17 1.17 o
-2 8 1 3.44 3.79 0.68 o
-1 8 1 83.29 86.45 2.02 o
0 8 1 129.01 129.82 2.95 o
1 8 1 107.41 106.29 2.65 o
2 8 1 39.44 44.07 2.11 o
5 8 1 36.80 38.43 3.55 o
-4 9 1 8.41 11.28 1.73 o
-3 9 1 0.27 1.39 0.88 o
-2 9 1 0.01 1.16 0.74 o
-1 9 1 189.17 175.94 4.08 o
0 9 1 0.56 0.88 0.60 o
1 9 1 1.63 1.94 0.74 o
2 9 1 7.95 10.69 2.05 o
3 9 1 79.58 84.47 3.53 o
4 9 1 0.34 0.49 1.43 o
-4 10 1 6.73 8.25 2.12 o
-3 10 1 20.04 23.49 2.51 o
-2 10 1 0.50 1.34 0.99 o
-1 10 1 11.29 13.28 1.47 o
0 10 1 200.76 206.63 4.13 o
1 10 1 78.89 81.82 3.36 o
2 10 1 0.01 0.35 1.25 o
3 10 1 52.55 57.47 4.35 o
-2 11 1 63.67 67.97 4.05 o
-1 11 1 5.18 6.68 1.27 o
0 11 1 2.57 2.37 1.33 o
1 11 1 41.16 40.88 2.98 o
2 11 1 11.96 9.58 1.75 o
-2 12 1 34.77 40.21 5.99 o
-1 12 1 16.16 18.68 3.45 o
0 12 1 30.09 26.08 3.74 o
1 12 1 21.58 23.39 2.81 o
2 12 1 42.16 40.13 3.77 o
-6 0 2 113.23 110.47 5.93 o
-4 0 2 29.16 25.33 1.71 o
-2 0 2 1118.94 1163.71 8.37 o
-6 1 2 0.55 2.03 1.00 o
-5 1 2 19.16 19.41 1.22 o
-4 1 2 128.44 131.09 2.26 o
-3 1 2 148.09 139.34 1.75 o
4 1 2 5.60 3.57 1.86 o
-6 2 2 20.44 22.59 1.96 o
-5 2 2 100.91 99.69 2.94 o
-4 2 2 98.70 96.98 1.90 o
-3 2 2 46.99 44.19 1.05 o
-2 2 2 278.75 292.41 3.87 o
-1 2 2 878.15 884.14 13.05 o
2 2 2 157.62 141.76 4.81 o
4 2 2 6.06 4.61 1.26 o
-6 3 2 52.50 51.29 2.81 o
-5 3 2 1.60 1.51 0.78 o
-4 3 2 75.36 73.52 1.79 o
-3 3 2 101.78 93.31 1.62 o
-2 3 2 34.91 36.39 1.05 o
-1 3 2 781.52 781.10 13.04 o
0 3 2 165.54 171.44 2.68 o
1 3 2 1259.48 1258.18 39.94 o
2 3 2 282.02 298.70 5.16 o
3 3 2 5.88 5.82 0.90 o
4 3 2 1.30 1.05 0.91 o
5 3 2 2.64 1.43 1.27 o
-6 4 2 55.37 53.99 3.14 o
-5 4 2 3.01 4.22 0.87 o
-4 4 2 10.06 8.86 0.77 o
-3 4 2 32.67 31.83 1.21 o
-2 4 2 5.64 6.56 0.37 o
-1 4 2 12.35 12.76 0.73 o
1 4 2 86.79 89.41 1.90 o
2 4 2 0.05 0.15 0.41 o
3 4 2 2.77 2.25 0.65 o
5 4 2 0.72 2.45 1.58 o
-6 5 2 52.87 61.94 3.43 o
-5 5 2 10.38 8.91 0.92 o
-4 5 2 0.64 0.47 0.60 o
-2 5 2 8.06 8.23 0.52 o
-1 5 2 346.02 321.20 7.77 o
0 5 2 131.45 121.75 2.83 o
1 5 2 373.41 357.42 10.48 o
2 5 2 4.21 4.21 0.54 o
3 5 2 9.65 9.34 2.40 o
4 5 2 34.67 35.76 2.79 o
5 5 2 4.30 1.86 1.88 o
-6 6 2 1.80 2.01 3.25 o
-5 6 2 21.71 21.88 1.56 o
-4 6 2 7.26 8.02 0.88 o
-3 6 2 1.64 2.35 0.49 o
-2 6 2 309.91 327.21 3.95 o
-1 6 2 256.39 265.41 3.12 o
0 6 2 126.30 133.33 2.64 o
1 6 2 239.45 244.13 4.92 o
2 6 2 57.46 56.53 2.27 o
3 6 2 25.48 25.06 1.82 o
-5 7 2 7.68 5.69 1.22 o
-4 7 2 15.46 16.08 1.57 o
-3 7 2 0.03 0.90 0.58 o
-2 7 2 17.76 17.77 1.25 o
-1 7 2 35.99 35.28 1.19 o
0 7 2 183.93 185.47 3.78 o
1 7 2 116.48 122.79 3.09 o
2 7 2 11.91 13.34 1.28 o
3 7 2 7.40 7.50 1.28 o
5 7 2 0.91 0.37 2.11 o
-5 8 2 3.13 3.62 1.20 o
-4 8 2 0.00 1.81 1.36 o
-3 8 2 4.11 4.21 0.94 o
-2 8 2 99.32 99.44 2.68 o
-1 8 2 1.97 2.22 0.46 o
0 8 2 132.39 137.22 3.58 o
1 8 2 106.43 105.41 3.25 o
2 8 2 51.22 55.50 2.58 o
3 8 2 0.03 0.50 0.85 o
-4 9 2 3.98 2.78 1.07 o
-3 9 2 17.99 19.32 1.43 o
-2 9 2 17.31 18.63 1.44 o
-1 9 2 70.00 65.33 3.98 o
0 9 2 0.19 0.26 0.80 o
1 9 2 40.54 38.57 2.17 o
2 9 2 45.43 44.83 2.93 o
4 9 2 11.37 8.56 2.50 o
-4 10 2 7.89 9.88 2.55 o
-3 10 2 0.00 0.85 1.20 o
-2 10 2 50.81 46.37 3.79 o
-1 10 2 0.39 1.67 1.21 o
0 10 2 22.20 23.80 1.81 o
1 10 2 35.31 35.59 2.67 o
2 10 2 14.87 15.62 1.97 o
3 10 2 0.24 1.92 1.50 o
-3 11 2 42.17 51.99 6.75 o
-2 11 2 6.81 5.63 2.04 o
-1 11 2 17.44 19.32 2.57 o
0 11 2 7.81 5.89 1.57 o
1 11 2 46.12 48.47 3.35 o
3 11 2 0.51 0.25 4.20 o
-2 12 2 10.98 10.85 2.93 o
-1 12 2 7.02 5.76 1.77 o
0 12 2 0.08 1.55 1.81 o
1 12 2 0.98 3.08 1.44 o
-5 0 3 184.55 186.68 5.33 o
-3 0 3 54.66 52.74 2.00 o
-7 1 3 4.51 3.93 3.77 o
-4 1 3 138.17 135.41 2.78 o
-3 1 3 374.71 391.32 4.64 o
-6 2 3 13.94 14.82 1.85 o
-5 2 3 0.90 1.26 0.80 o
-4 2 3 76.84 73.77 2.22 o
-3 2 3 0.22 0.30 0.21 o
-2 2 3 29.17 26.77 3.31 o
-6 3 3 0.63 1.02 1.23 o
-5 3 3 39.51 39.97 2.10 o
-4 3 3 4.81 4.79 0.65 o
-3 3 3 453.53 447.49 5.00 o
-2 3 3 0.67 0.49 0.41 o
-1 3 3 144.29 157.48 5.52 o
-6 4 3 2.59 2.53 1.29 o
-5 4 3 16.96 16.14 1.34 o
-4 4 3 83.72 78.67 2.55 o
-3 4 3 31.17 29.60 1.35 o
-2 4 3 27.32 27.93 0.99 o
-1 4 3 704.00 752.77 7.57 o
0 4 3 389.20 435.28 11.79 o
-6 5 3 56.00 59.94 3.55 o
-5 5 3 3.71 4.04 0.89 o
-4 5 3 71.63 67.02 2.48 o
-3 5 3 297.76 307.70 6.56 o
-1 5 3 383.32 366.10 4.26 o
0 5 3 261.62 258.19 4.09 o
2 5 3 375.84 326.09 24.75 o
-6 6 3 0.37 3.68 2.76 o
-5 6 3 2.72 4.51 1.02 o
-4 6 3 8.61 8.35 1.04 o
-3 6 3 21.66 19.62 1.18 o
-2 6 3 58.87 60.31 2.30 o
-1 6 3 16.54 17.05 1.29 o
0 6 3 72.29 71.31 2.17 o
1 6 3 1.47 2.47 0.62 o
2 6 3 26.05 26.41 2.13 o
-5 7 3 98.90 103.98 4.93 o
-4 7 3 25.14 23.36 1.87 o
-3 7 3 12.88 15.43 1.46 o
-2 7 3 5.17 6.14 1.07 o
0 7 3 177.89 173.89 3.85 o
1 7 3 475.38 485.43 11.99 o
2 7 3 94.04 89.18 9.87 o
3 7 3 38.71 28.85 4.98 o
-5 8 3 37.05 40.55 3.66 o
-4 8 3 1.13 2.04 1.34 o
-3 8 3 13.65 13.46 1.54 o
-2 8 3 8.74 7.47 1.14 o
-1 8 3 29.01 28.56 1.82 o
0 8 3 0.22 0.73 0.64 o
1 8 3 17.46 16.06 1.71 o
2 8 3 10.53 11.23 1.33 o
3 8 3 0.00 1.55 1.34 o
-4 9 3 67.68 72.66 4.59 o
-3 9 3 68.85 67.80 3.31 o
-2 9 3 19.23 16.84 1.78 o
-1 9 3 5.73 4.94 1.24 o
0 9 3 15.00 14.33 1.53 o
1 9 3 0.02 1.70 1.04 o
2 9 3 48.91 51.75 3.52 o
-4 10 3 0.66 0.90 1.61 o
-3 10 3 32.85 33.27 3.37 o
-2 10 3 8.28 7.06 1.72 o
-1 10 3 0.34 0.92 1.31 o
0 10 3 10.29 11.24 1.72 o
2 10 3 7.76 9.54 2.43 o
3 10 3 0.01 0.32 1.79 o
-3 11 3 5.42 7.88 3.94 o
-2 11 3 0.38 1.59 1.65 o
-1 11 3 2.63 0.46 1.51 o
0 11 3 1.10 2.75 1.65 o
1 11 3 19.43 16.42 2.45 o
2 11 3 0.02 1.16 1.89 o
-2 12 3 49.38 48.18 6.40 o
-1 12 3 4.95 6.82 2.38 o
0 12 3 5.13 6.42 1.92 o
1 12 3 3.52 3.20 2.02 o
-6 0 4 0.09 1.00 1.36 o
-4 0 4 175.25 199.70 11.88 o
-6 1 4 5.24 5.59 1.89 o
-5 1 4 70.07 69.68 5.68 o
-4 1 4 105.45 99.27 3.38 o
-6 2 4 2.54 2.35 1.57 o
-5 2 4 6.72 7.50 2.56 o
-4 2 4 20.44 20.26 1.51 o
-3 2 4 76.14 78.81 4.38 o
-6 3 4 28.35 26.84 3.21 o
-5 3 4 295.76 293.58 7.61 o
-4 3 4 58.27 64.32 3.84 o
-3 3 4 178.42 173.97 4.52 o
-6 4 4 19.68 18.14 2.85 o
-5 4 4 1.44 2.78 1.84 o
-4 4 4 8.02 5.37 1.89 o
-3 4 4 39.85 45.55 3.10 o
-2 4 4 4.27 2.97 1.37 o
-6 5 4 56.85 57.72 5.35 o
-5 5 4 40.03 46.37 3.72 o
-4 5 4 12.11 12.11 1.73 o
-3 5 4 43.80 43.70 2.80 o
-2 5 4 158.95 171.15 4.95 o
-1 5 4 35.72 42.58 3.74 o
-6 6 4 3.30 13.07 5.26 o
-5 6 4 7.64 8.07 1.73 o
-4 6 4 344.72 349.57 8.35 o
-3 6 4 205.83 218.73 5.70 o
-1 6 4 3.86 5.47 1.02 o
-5 7 4 3.31 2.35 1.60 o
-4 7 4 42.81 44.83 3.60 o
-3 7 4 23.73 28.09 2.59 o
-2 7 4 66.78 65.74 4.36 o
-1 7 4 10.10 8.22 1.16 o
0 7 4 18.84 18.61 2.15 o
-5 8 4 1.53 2.91 1.95 o
-4 8 4 12.62 12.95 2.19 o
-3 8 4 7.78 6.38 1.49 o
-2 8 4 6.73 6.54 2.81 o
-1 8 4 66.56 66.15 3.03 o
0 8 4 34.81 33.65 2.39 o
1 8 4 3.93 4.65 1.46 o
-4 9 4 0.31 2.60 1.75 o
-3 9 4 65.48 64.54 4.44 o
-2 9 4 95.62 87.81 4.33 o
-1 9 4 9.37 11.00 1.80 o
0 9 4 13.78 16.50 1.94 o
1 9 4 6.48 4.76 1.67 o
2 9 4 0.97 1.02 1.75 o
-4 10 4 0.77 5.68 3.88 o
-3 10 4 8.91 12.35 3.43 o
-2 10 4 26.86 24.90 2.90 o
-1 10 4 10.65 10.30 1.86 o
0 10 4 1.97 2.28 1.32 o
1 10 4 0.41 1.66 1.55 o
-2 11 4 0.96 0.35 1.74 o
0 11 4 5.82 6.72 3.21 o
1 11 4 0.00 3.02 2.11 o
-1 12 4 1.11 0.41 2.81 o
-6 2 5 14.21 6.04 3.70 o
-6 3 5 0.02 3.11 2.52 o
-4 3 5 129.46 131.63 9.98 o
-6 4 5 1.35 2.15 2.61 o
-5 4 5 28.45 23.08 4.79 o
-4 4 5 75.75 76.95 8.03 o
-6 5 5 61.35 29.04 15.72 o
-5 5 5 17.15 16.68 3.44 o
-4 5 5 71.43 73.29 8.23 o
-3 5 5 16.29 14.05 2.48 o
-5 6 5 19.23 18.25 3.07 o
-4 6 5 17.98 12.80 2.77 o
-3 6 5 4.11 1.90 1.43 o
-5 7 5 130.02 121.59 9.54 o
-4 7 5 0.00 0.23 2.27 o
-3 7 5 21.91 21.44 3.44 o
-5 8 5 10.75 7.11 3.35 o
-4 8 5 3.57 3.02 2.19 o
-3 8 5 1.08 3.04 1.85 o
-2 8 5 6.14 6.82 2.36 o
-4 9 5 25.42 21.82 15.80 o
-3 9 5 32.95 27.38 10.20 o
-2 9 5 0.39 0.24 1.86 o
-4 10 5 0.00 1.39 3.89 o
-3 10 5 1.83 2.24 3.28 o
-2 10 5 18.19 14.94 3.70 o
-2 11 5 2.03 0.31 3.06 o