#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180909 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105093.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_2105093_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 100.858
_cell_angle_gamma 90.000
_cell_length_a 4.8431
_cell_length_b 9.0258
_cell_length_c 10.3194
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6879
_cod_data_source_file gp5049DL-serine0.2GPasup2.hkl
_cod_data_source_block DL-serine0.2GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 47.20
_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 0 216.65 218.39 2.21 o
4 0 0 191.82 197.72 4.51 o
6 0 0 157.21 120.61 20.66 o
2 1 0 325.48 326.17 3.75 o
3 1 0 17.90 18.60 0.70 o
4 1 0 107.03 112.08 2.64 o
5 1 0 24.79 26.62 2.00 o
6 1 0 60.80 56.55 6.24 o
0 2 0 429.39 387.25 3.58 o
1 2 0 672.29 674.23 4.99 o
2 2 0 20.75 20.14 0.47 o
3 2 0 131.38 133.54 1.79 o
4 2 0 48.43 43.85 1.55 o
5 2 0 68.51 64.56 2.73 o
6 2 0 2.00 2.77 1.16 o
1 3 0 1803.84 1681.47 22.05 o
2 3 0 880.37 902.93 6.64 o
3 3 0 108.40 114.85 1.80 o
4 3 0 9.67 9.30 0.77 o
5 3 0 26.04 27.47 1.90 o
6 3 0 6.46 4.55 1.99 o
0 4 0 422.67 410.47 3.94 o
2 4 0 402.40 388.07 3.09 o
3 4 0 150.78 147.50 2.46 o
4 4 0 91.37 99.05 2.76 o
5 4 0 0.02 1.25 0.87 o
6 4 0 7.16 5.86 2.10 o
1 5 0 13.06 13.15 0.45 o
2 5 0 25.39 27.79 0.96 o
3 5 0 3.17 3.32 0.43 o
4 5 0 60.97 59.85 2.22 o
5 5 0 0.99 0.60 0.90 o
6 5 0 0.71 0.63 1.67 o
0 6 0 198.77 216.85 3.43 o
2 6 0 28.30 30.90 1.11 o
3 6 0 13.59 15.96 1.02 o
4 6 0 13.43 11.58 1.02 o
5 6 0 4.73 6.59 1.40 o
2 7 0 33.75 34.95 1.33 o
3 7 0 44.69 43.68 1.68 o
4 7 0 46.44 47.71 2.25 o
5 7 0 3.35 3.53 1.31 o
0 8 0 140.47 133.52 3.41 o
1 8 0 61.82 56.72 1.77 o
3 8 0 57.35 54.90 2.34 o
5 8 0 13.51 17.63 3.31 o
1 9 0 244.83 247.08 3.96 o
2 9 0 2.17 1.36 0.67 o
3 9 0 47.14 47.63 2.45 o
4 9 0 0.01 0.84 1.17 o
5 9 0 27.16 21.61 6.50 o
0 10 0 52.37 54.87 2.85 o
2 10 0 7.31 7.07 0.99 o
3 10 0 28.02 27.35 2.24 o
4 10 0 0.01 1.89 1.47 o
1 11 0 2.08 2.23 0.87 o
2 11 0 12.47 11.20 1.38 o
3 11 0 0.59 2.16 1.25 o
0 12 0 29.90 32.61 3.78 o
1 12 0 78.05 78.26 4.46 o
-5 0 1 88.64 97.72 4.19 o
-3 0 1 9.56 9.87 0.61 o
-1 0 1 5.60 5.08 0.28 o
3 0 1 353.81 380.45 5.57 o
-6 1 1 0.65 2.11 0.99 o
-5 1 1 131.90 130.33 3.65 o
-4 1 1 292.76 298.05 3.38 o
-3 1 1 227.98 217.36 1.88 o
-2 1 1 85.25 80.86 0.94 o
2 1 1 2228.17 2210.02 30.64 o
3 1 1 133.24 128.97 2.20 o
4 1 1 14.57 13.79 1.12 o
-6 2 1 24.84 24.98 2.11 o
-5 2 1 6.53 5.30 0.73 o
-4 2 1 156.21 160.57 2.53 o
-3 2 1 410.16 422.62 3.13 o
-2 2 1 528.95 535.46 4.72 o
-1 2 1 1076.61 1071.14 9.51 o
1 2 1 1477.05 1481.68 32.10 o
2 2 1 23.25 24.30 0.97 o
3 2 1 573.00 609.84 5.59 o
4 2 1 2.49 2.46 0.61 o
5 2 1 6.81 4.42 1.72 o
-6 3 1 1.57 1.94 1.22 o
-4 3 1 20.19 19.57 0.98 o
-3 3 1 75.68 78.75 1.40 o
-2 3 1 100.37 103.83 1.51 o
0 3 1 1074.29 1184.48 9.43 o
1 3 1 8.69 8.96 0.52 o
2 3 1 105.18 109.59 1.88 o
3 3 1 32.20 32.50 1.19 o
4 3 1 3.38 2.66 0.68 o
5 3 1 7.42 7.26 2.56 o
-6 4 1 24.14 27.52 2.59 o
-5 4 1 22.98 25.41 1.60 o
-4 4 1 29.26 29.79 1.34 o
-3 4 1 24.05 21.56 0.82 o
-2 4 1 52.14 51.57 1.01 o
-1 4 1 855.42 881.02 6.65 o
0 4 1 758.59 710.63 4.62 o
1 4 1 57.38 54.93 1.17 o
2 4 1 26.41 27.38 0.76 o
3 4 1 88.61 86.41 2.08 o
4 4 1 0.94 1.04 0.89 o
-6 5 1 0.36 1.75 1.17 o
-5 5 1 0.61 1.42 0.79 o
-4 5 1 12.89 12.10 0.91 o
-2 5 1 37.59 35.72 0.97 o
-1 5 1 237.83 240.77 2.33 o
0 5 1 93.87 91.18 1.34 o
1 5 1 64.49 62.82 1.16 o
2 5 1 0.04 0.32 0.33 o
3 5 1 0.77 1.77 0.69 o
4 5 1 22.06 22.66 1.93 o
5 5 1 3.63 2.29 2.31 o
-6 6 1 19.51 19.01 3.11 o
-5 6 1 39.00 40.45 2.30 o
-4 6 1 13.22 12.01 1.01 o
-3 6 1 24.53 22.73 1.15 o
-2 6 1 94.92 92.21 1.86 o
0 6 1 39.47 37.72 0.96 o
1 6 1 15.45 14.17 0.62 o
2 6 1 20.94 22.73 1.06 o
3 6 1 12.61 13.24 1.15 o
4 6 1 16.46 15.68 1.74 o
5 6 1 0.54 6.22 4.03 o
-5 7 1 2.76 4.08 1.01 o
-4 7 1 54.00 55.83 2.29 o
-3 7 1 2.32 1.57 0.55 o
-2 7 1 0.03 0.65 0.43 o
-1 7 1 60.06 64.28 1.57 o
0 7 1 9.65 9.93 0.61 o
1 7 1 126.35 122.63 2.36 o
2 7 1 211.86 207.48 3.60 o
3 7 1 21.25 21.69 1.59 o
-5 8 1 25.20 25.32 2.36 o
-4 8 1 19.18 18.40 1.62 o
-3 8 1 30.17 28.24 1.56 o
-2 8 1 9.24 9.47 0.81 o
-1 8 1 44.05 47.23 1.64 o
0 8 1 299.97 305.55 3.67 o
1 8 1 86.54 86.39 2.39 o
2 8 1 71.83 71.83 2.43 o
3 8 1 18.48 17.00 1.78 o
4 8 1 8.61 5.81 1.89 o
-5 9 1 0.38 4.59 4.55 o
-4 9 1 2.85 4.10 1.12 o
-3 9 1 1.98 1.70 0.77 o
-2 9 1 3.98 3.45 0.80 o
-1 9 1 25.85 25.42 1.35 o
0 9 1 2.10 2.11 0.58 o
1 9 1 21.87 21.52 1.34 o
2 9 1 1.90 1.59 0.76 o
4 9 1 2.00 2.16 1.78 o
-4 10 1 9.66 9.94 1.73 o
-2 10 1 2.53 2.61 0.84 o
-1 10 1 8.76 7.86 1.07 o
0 10 1 117.31 116.19 3.11 o
1 10 1 105.17 99.74 3.82 o
2 10 1 5.83 6.67 1.17 o
3 10 1 47.43 51.18 4.57 o
-3 11 1 1.38 1.45 1.00 o
-2 11 1 70.53 67.20 3.32 o
-1 11 1 19.27 20.08 1.68 o
1 11 1 55.66 53.98 3.08 o
2 11 1 86.56 86.34 4.94 o
3 11 1 1.92 1.38 2.05 o
-2 12 1 5.86 4.91 1.24 o
-1 12 1 0.68 1.19 1.20 o
0 12 1 13.44 16.69 2.12 o
1 12 1 0.06 0.99 1.13 o
2 12 1 15.97 19.00 3.40 o
0 13 1 6.52 3.31 3.16 o
-6 0 2 83.33 73.88 5.30 o
-4 0 2 29.73 27.47 1.30 o
-2 0 2 1074.93 1083.21 12.15 o
-6 1 2 1.35 0.92 0.87 o
-5 1 2 14.57 14.20 1.16 o
-4 1 2 64.71 62.31 1.50 o
-3 1 2 191.57 186.84 2.04 o
-2 1 2 117.14 139.96 1.60 o
-5 2 2 111.95 113.31 2.77 o
-4 2 2 153.64 154.22 2.40 o
-3 2 2 73.58 68.50 1.18 o
-2 2 2 172.88 177.76 1.93 o
-1 2 2 789.44 784.59 13.82 o
-6 3 2 47.64 49.21 2.84 o
-5 3 2 0.77 1.13 0.66 o
-4 3 2 58.15 59.73 1.68 o
-3 3 2 121.64 112.82 1.61 o
-2 3 2 42.78 44.17 1.04 o
-1 3 2 967.77 948.30 12.10 o
3 3 2 4.91 2.51 1.47 o
-6 4 2 28.68 28.96 2.31 o
-5 4 2 0.00 0.53 0.92 o
-4 4 2 8.33 7.37 0.69 o
-3 4 2 29.97 28.18 1.01 o
-2 4 2 0.21 0.32 0.16 o
-1 4 2 1.11 0.98 0.21 o
1 4 2 29.77 31.75 2.40 o
2 4 2 0.00 0.38 0.92 o
-6 5 2 40.08 43.90 2.84 o
-5 5 2 24.49 25.84 1.76 o
-3 5 2 2.82 2.90 0.38 o
-2 5 2 25.96 25.78 0.95 o
0 5 2 42.27 41.00 1.20 o
1 5 2 196.71 196.19 3.02 o
2 5 2 47.92 43.61 2.53 o
3 5 2 14.22 10.54 2.85 o
-5 6 2 17.22 15.99 1.42 o
-4 6 2 4.44 5.64 0.79 o
-3 6 2 0.53 1.13 0.49 o
-2 6 2 509.08 519.28 5.09 o
-1 6 2 114.29 119.27 2.03 o
0 6 2 151.29 157.74 2.38 o
1 6 2 223.82 236.13 3.81 o
2 6 2 71.00 73.89 2.65 o
-5 7 2 14.47 8.16 5.64 o
-4 7 2 40.67 43.93 2.01 o
-3 7 2 0.36 1.25 0.61 o
-2 7 2 12.09 12.39 0.85 o
-1 7 2 22.98 21.70 1.04 o
0 7 2 111.52 115.04 2.42 o
1 7 2 14.77 13.86 0.88 o
2 7 2 106.18 106.20 3.70 o
3 7 2 0.00 1.93 1.78 o
-4 8 2 5.88 4.67 1.06 o
-3 8 2 0.59 1.41 0.66 o
-2 8 2 37.56 38.94 1.69 o
-1 8 2 5.37 4.65 0.71 o
0 8 2 104.28 107.42 2.68 o
1 8 2 74.91 78.91 2.96 o
2 8 2 19.81 21.32 1.94 o
3 8 2 0.87 1.80 2.48 o
-5 9 2 51.90 45.44 4.69 o
-2 9 2 4.89 5.13 0.86 o
1 9 2 20.77 21.26 1.58 o
2 9 2 66.66 62.62 5.14 o
-4 10 2 2.56 4.09 1.16 o
-3 10 2 4.71 3.93 1.02 o
-2 10 2 27.68 29.09 1.99 o
-1 10 2 5.22 4.39 0.86 o
0 10 2 60.65 64.85 2.66 o
1 10 2 4.94 3.94 1.15 o
2 10 2 7.84 4.46 2.82 o
3 10 2 1.91 0.26 2.56 o
-3 11 2 36.30 40.51 2.85 o
-2 11 2 0.09 1.45 0.96 o
-1 11 2 2.69 2.50 1.02 o
0 11 2 3.07 2.72 1.29 o
1 11 2 0.45 1.49 1.94 o
-2 12 2 62.90 63.85 4.79 o
-1 12 2 19.17 15.98 3.20 o
0 12 2 1.53 1.51 1.84 o
1 12 2 5.28 5.00 5.87 o
0 13 2 2.83 2.60 2.61 o
-7 0 3 6.52 6.11 3.02 o
-5 0 3 153.63 154.18 4.80 o
-3 0 3 76.58 76.50 1.77 o
-5 1 3 56.16 51.45 2.17 o
-4 1 3 108.96 106.95 2.52 o
-3 1 3 285.85 309.03 2.82 o
-2 1 3 253.08 246.15 8.35 o
-6 2 3 16.70 15.23 1.43 o
-4 2 3 44.42 40.93 1.41 o
-3 2 3 0.70 0.55 0.19 o
-2 2 3 83.19 81.17 2.85 o
-6 3 3 0.22 1.80 1.09 o
-5 3 3 35.61 37.37 1.75 o
-4 3 3 17.24 19.29 1.12 o
-3 3 3 296.46 308.58 3.27 o
-2 3 3 0.06 0.23 0.29 o
-6 4 3 3.64 4.25 1.15 o
-5 4 3 16.72 16.90 1.19 o
-4 4 3 58.61 55.90 1.99 o
-3 4 3 32.14 31.31 1.22 o
-2 4 3 30.57 31.38 1.29 o
-1 4 3 595.54 590.01 49.53 o
-6 5 3 59.45 60.30 3.16 o
-5 5 3 0.34 1.11 0.74 o
-4 5 3 98.27 98.98 2.73 o
-3 5 3 249.97 269.40 4.22 o
-2 5 3 79.04 84.40 1.78 o
-1 5 3 159.43 158.79 3.57 o
-6 6 3 0.55 0.91 1.19 o
-5 6 3 5.31 5.12 0.89 o
-4 6 3 0.66 1.85 0.73 o
-3 6 3 8.35 8.71 0.84 o
-2 6 3 24.26 24.88 1.30 o
-1 6 3 62.38 62.82 1.87 o
0 6 3 0.45 0.16 0.59 o
-5 7 3 62.24 67.74 3.21 o
-4 7 3 8.05 7.67 1.00 o
-3 7 3 8.91 8.77 0.84 o
-2 7 3 9.76 9.31 0.85 o
-1 7 3 11.28 11.52 0.95 o
0 7 3 240.72 247.65 11.23 o
-5 8 3 23.03 23.73 2.17 o
-4 8 3 1.85 1.44 0.83 o
-2 8 3 47.82 47.62 2.16 o
-1 8 3 35.07 33.63 2.07 o
0 8 3 12.96 11.22 1.90 o
1 8 3 2.38 1.43 1.13 o
-5 9 3 0.05 1.17 1.74 o
-4 9 3 50.30 55.66 2.93 o
-3 9 3 11.37 11.32 1.60 o
-2 9 3 59.76 59.48 2.81 o
-1 9 3 4.55 4.52 0.90 o
0 9 3 23.96 21.88 2.30 o
1 9 3 1.50 0.65 1.90 o
-4 10 3 1.19 2.13 1.54 o
-3 10 3 23.65 20.37 2.07 o
-2 10 3 13.44 12.14 1.50 o
-1 10 3 0.23 1.03 1.19 o
0 10 3 0.79 1.18 1.06 o
-3 11 3 2.14 2.47 1.15 o
-2 11 3 0.64 0.74 1.23 o
0 11 3 1.99 0.18 2.07 o
-1 12 3 2.63 0.74 3.35 o
0 12 3 0.53 0.41 1.85 o
-6 0 4 0.16 1.22 1.36 o
-6 1 4 2.54 3.46 1.12 o
-5 1 4 47.77 47.23 2.50 o
-4 1 4 129.78 126.93 3.39 o
-3 1 4 108.28 91.58 7.39 o
-6 2 4 1.87 1.39 0.92 o
-5 2 4 1.48 1.26 0.68 o
-4 2 4 10.26 10.60 1.01 o
-3 2 4 48.63 47.09 2.18 o
-6 3 4 29.85 28.87 2.85 o
-5 3 4 208.89 225.67 5.24 o
-4 3 4 63.20 65.52 2.59 o
-3 3 4 246.37 229.86 10.60 o
-6 4 4 19.54 21.63 2.69 o
-5 4 4 0.15 0.79 1.03 o
-3 4 4 83.60 79.49 2.40 o
-2 4 4 1.10 0.70 0.81 o
-6 5 4 21.85 21.61 2.43 o
-5 5 4 26.21 25.47 2.15 o
-4 5 4 7.77 5.79 0.97 o
-3 5 4 68.49 80.96 5.64 o
-6 6 4 9.10 10.53 2.47 o
-5 6 4 3.72 3.03 1.14 o
-4 6 4 306.51 307.52 6.50 o
-2 6 4 9.80 8.21 1.46 o
-5 7 4 12.10 9.45 1.60 o
-4 7 4 32.62 34.35 2.47 o
-3 7 4 23.59 25.13 2.12 o
-2 7 4 56.29 48.18 5.31 o
-1 7 4 0.67 0.49 0.77 o
-5 8 4 11.35 12.22 2.09 o
-4 8 4 7.59 9.08 1.78 o
-3 8 4 2.16 1.81 1.02 o
-5 9 4 6.95 3.76 4.74 o
-4 9 4 7.93 5.91 1.92 o
-4 10 4 0.13 0.67 2.33 o
-3 10 4 0.01 0.31 1.72 o
-1 10 4 1.39 0.02 3.09 o
-2 11 4 0.06 1.62 2.13 o
-5 0 5 0.87 0.55 1.32 o
-6 1 5 0.08 2.13 1.82 o
-5 1 5 0.13 0.38 1.21 o
-5 2 5 3.46 1.92 1.08 o
-6 3 5 0.08 1.84 1.53 o
-6 4 5 1.36 2.07 1.42 o
-5 4 5 5.71 3.66 1.40 o
-4 6 5 0.40 0.26 1.46 o
-5 8 5 3.04 5.30 2.76 o