#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105095.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_2105095_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 101.331
_cell_angle_gamma 90.000
_cell_length_a 4.8307
_cell_length_b 8.9559
_cell_length_c 10.1747
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6975
_[local]_cod_data_source_file gp5049DL-serine0.6GPasup4.hkl
_[local]_cod_data_source_block DL-serine0.6GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 46.76
_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 0 288.53 289.60 7.94 o
4 0 0 271.14 274.25 4.36 o
2 1 0 275.20 288.39 5.35 o
3 1 0 23.64 21.85 1.08 o
5 1 0 28.71 25.13 3.46 o
6 1 0 63.87 45.25 8.66 o
1 2 0 851.90 828.05 12.08 o
2 2 0 23.83 22.90 2.01 o
3 2 0 138.65 148.34 4.53 o
4 2 0 39.64 32.49 6.31 o
5 2 0 65.75 52.16 8.54 o
6 2 0 3.90 1.14 7.04 o
1 3 0 1721.26 1670.96 17.70 o
2 3 0 910.21 943.85 23.47 o
4 3 0 3.80 2.69 2.58 o
5 3 0 32.89 33.95 4.08 o
6 3 0 8.28 5.95 8.88 o
2 4 0 352.91 368.83 4.04 o
3 4 0 99.41 92.59 3.93 o
4 4 0 80.82 84.63 5.84 o
5 4 0 0.04 1.44 6.40 o
1 5 0 5.45 4.51 0.89 o
2 5 0 12.38 10.73 4.29 o
3 5 0 0.75 1.69 3.08 o
0 6 0 247.20 247.19 6.39 o
1 6 0 54.76 57.14 3.31 o
-5 0 1 103.49 112.55 6.69 o
-3 0 1 0.17 0.65 1.33 o
3 0 1 369.40 390.39 11.03 o
-6 1 1 0.01 3.96 5.92 o
-5 1 1 143.67 151.17 14.10 o
-4 1 1 272.47 284.11 4.72 o
-3 1 1 198.75 202.95 3.01 o
-2 1 1 102.42 97.77 1.18 o
0 1 1 71.10 71.33 1.81 o
2 1 1 2186.86 2100.22 17.61 o
3 1 1 184.22 187.52 3.26 o
4 1 1 13.58 9.48 1.76 o
5 1 1 31.39 21.06 5.41 o
6 1 1 8.98 5.88 12.95 o
-6 2 1 26.50 18.26 7.44 o
-5 2 1 0.57 1.35 2.71 o
-4 2 1 185.46 190.04 6.18 o
-3 2 1 392.70 408.46 4.31 o
-2 2 1 521.70 509.04 6.50 o
-1 2 1 951.17 959.56 16.62 o
3 2 1 492.29 505.90 4.29 o
4 2 1 2.24 2.31 2.65 o
5 2 1 17.21 12.75 6.95 o
6 2 1 4.62 4.32 12.45 o
-6 3 1 2.68 2.69 4.48 o
-5 3 1 2.02 2.55 3.43 o
-4 3 1 12.20 11.22 2.12 o
-2 3 1 63.00 64.18 1.87 o
4 3 1 12.02 3.10 5.00 o
5 3 1 6.93 4.13 6.67 o
6 3 1 0.25 1.19 11.94 o
-6 4 1 17.91 4.63 13.99 o
-5 4 1 18.57 16.97 3.75 o
-4 4 1 44.72 38.14 6.38 o
-3 4 1 26.88 23.31 4.18 o
-2 4 1 70.32 68.67 1.76 o
0 4 1 600.46 600.49 5.42 o
1 4 1 93.43 91.33 2.65 o
4 4 1 0.92 0.80 5.21 o
-5 5 1 5.23 4.91 4.91 o
-4 5 1 4.18 1.77 3.15 o
-3 5 1 0.66 0.63 2.16 o
-2 5 1 60.43 57.04 8.16 o
-1 5 1 201.14 201.92 3.74 o
0 5 1 107.47 103.63 2.33 o
1 5 1 39.90 39.32 1.12 o
2 5 1 0.59 0.22 2.01 o
-4 6 1 22.50 26.65 5.20 o
-3 6 1 19.77 12.87 3.11 o
-2 6 1 167.19 178.67 6.44 o
-1 6 1 25.55 21.34 3.16 o
0 6 1 25.19 24.22 1.84 o
1 6 1 34.19 34.75 1.47 o
-3 7 1 1.69 0.72 3.72 o
-2 7 1 0.46 0.71 2.56 o
-1 7 1 44.35 41.10 2.76 o
0 7 1 0.41 0.67 2.01 o
1 7 1 94.63 81.45 5.01 o
-2 8 1 4.94 4.95 4.10 o
-1 8 1 69.81 72.53 3.48 o
0 8 1 197.77 198.57 3.66 o
-6 0 2 82.96 64.64 10.63 o
-4 0 2 26.86 23.98 2.53 o
4 0 2 63.80 60.13 3.31 o
-6 1 2 1.71 3.83 5.98 o
-5 1 2 13.85 13.36 2.42 o
-4 1 2 96.71 95.72 1.72 o
-3 1 2 156.84 157.90 2.10 o
-2 1 2 155.42 164.53 3.45 o
-1 1 2 32.24 34.59 1.07 o
2 1 2 36.37 34.29 3.86 o
3 1 2 506.48 513.77 4.51 o
4 1 2 5.83 0.88 8.79 o
5 1 2 4.56 1.02 10.23 o
-6 2 2 14.92 13.16 3.95 o
-5 2 2 92.35 97.31 11.02 o
-4 2 2 117.16 112.01 11.12 o
-3 2 2 58.26 54.34 1.27 o
-2 2 2 229.95 230.62 11.50 o
-1 2 2 853.27 830.80 8.24 o
0 2 2 24.85 24.07 1.15 o
3 2 2 32.09 37.25 1.71 o
4 2 2 14.67 5.61 7.76 o
5 2 2 3.68 1.01 10.11 o
-6 3 2 40.69 38.61 8.06 o
-5 3 2 0.90 1.92 2.73 o
-4 3 2 63.87 57.62 6.90 o
-2 3 2 35.90 39.58 2.40 o
-1 3 2 825.25 827.01 5.84 o
0 3 2 249.78 252.68 2.64 o
1 3 2 1206.12 1203.91 7.12 o
2 3 2 304.23 305.93 3.92 o
3 3 2 8.09 0.53 5.25 o
4 3 2 2.32 1.96 7.50 o
5 3 2 4.54 5.91 9.76 o
-6 4 2 31.54 30.47 8.48 o
-5 4 2 1.30 1.13 2.91 o
-4 4 2 8.18 5.25 2.46 o
-3 4 2 26.09 22.31 4.01 o
-2 4 2 1.22 2.70 1.29 o
-1 4 2 1.55 1.10 1.15 o
1 4 2 66.34 65.04 1.27 o
2 4 2 0.04 0.18 1.80 o
3 4 2 8.88 0.52 5.17 o
-6 5 2 38.44 46.41 9.81 o
-5 5 2 14.09 11.70 3.86 o
-4 5 2 0.93 0.98 2.65 o
-3 5 2 8.12 6.34 1.98 o
-2 5 2 13.20 12.93 1.74 o
-1 5 2 327.58 322.85 2.66 o
0 5 2 86.39 86.67 1.41 o
1 5 2 279.80 270.00 5.36 o
2 5 2 15.48 17.26 2.96 o
-5 6 2 18.12 17.58 6.92 o
-4 6 2 4.67 6.79 3.17 o
-3 6 2 0.00 1.34 2.29 o
-2 6 2 392.01 398.63 3.76 o
-1 6 2 195.32 197.53 2.56 o
0 6 2 141.55 146.17 3.39 o
1 6 2 241.58 238.91 6.02 o
2 6 2 69.74 66.48 4.23 o
-5 7 2 7.24 8.61 5.69 o
-4 7 2 19.81 26.17 4.34 o
-3 7 2 0.52 0.76 2.59 o
-2 7 2 12.31 12.25 2.14 o
-1 7 2 32.88 29.93 2.05 o
0 7 2 149.25 157.50 4.41 o
1 7 2 68.63 65.43 5.69 o
2 7 2 39.70 38.45 4.51 o
-4 8 2 1.86 1.22 5.43 o
-3 8 2 1.58 3.73 4.97 o
-2 8 2 72.16 68.71 3.93 o
-1 8 2 2.41 2.43 2.80 o
0 8 2 125.40 128.50 4.74 o
1 8 2 97.65 93.79 6.18 o
-3 9 2 29.87 24.14 5.57 o
-2 9 2 10.90 9.61 3.94 o
-1 9 2 101.58 97.20 5.44 o
0 9 2 0.06 0.91 5.88 o
1 9 2 26.87 26.49 6.10 o
-5 0 3 166.98 172.47 3.92 o
-3 0 3 58.30 58.63 4.14 o
-6 1 3 8.02 4.37 5.90 o
-5 1 3 46.13 47.03 2.73 o
-4 1 3 108.76 106.92 3.40 o
-3 1 3 331.32 338.95 5.10 o
-2 1 3 231.60 234.06 2.90 o
-6 2 3 12.69 10.30 3.18 o
-3 2 3 0.04 0.53 1.40 o
-2 2 3 43.78 45.90 1.98 o
-1 2 3 117.50 118.28 1.57 o
-6 3 3 0.03 2.38 3.49 o
-5 3 3 29.36 32.36 5.14 o
-4 3 3 8.99 9.75 2.02 o
-3 3 3 380.35 365.15 3.72 o
-2 3 3 0.43 0.28 1.37 o
-1 3 3 131.18 136.28 3.03 o
0 3 3 153.32 157.43 3.57 o
2 3 3 0.94 1.38 1.84 o
-6 4 3 2.46 2.85 4.13 o
-5 4 3 15.12 11.50 3.06 o
-4 4 3 75.18 57.75 8.29 o
-2 4 3 25.18 26.05 2.73 o
-1 4 3 673.46 678.15 18.89 o
0 4 3 465.93 469.12 6.40 o
1 4 3 266.62 261.52 4.29 o
2 4 3 0.38 1.86 2.14 o
-6 5 3 48.77 47.22 12.12 o
-5 5 3 1.28 2.85 3.26 o
-4 5 3 75.35 73.40 10.38 o
-3 5 3 282.13 290.40 4.32 o
-2 5 3 87.59 88.31 2.24 o
-1 5 3 281.21 275.94 2.80 o
0 5 3 356.25 349.84 6.95 o
1 5 3 6.63 9.00 1.31 o
2 5 3 402.05 408.67 6.46 o
-6 6 3 0.65 3.45 6.07 o
-5 6 3 2.29 3.91 3.56 o
-4 6 3 1.73 3.10 2.62 o
-2 6 3 37.78 41.30 6.23 o
-1 6 3 34.94 31.74 2.27 o
0 6 3 24.04 25.85 1.62 o
1 6 3 0.67 0.52 3.82 o
2 6 3 16.72 13.99 3.88 o
-5 7 3 76.71 79.85 5.90 o
-4 7 3 17.81 12.44 3.02 o
-3 7 3 11.80 10.99 2.62 o
-2 7 3 7.11 6.32 2.33 o
-1 7 3 15.17 16.31 2.26 o
0 7 3 205.69 214.30 2.87 o
1 7 3 463.39 466.12 8.92 o
2 7 3 107.14 107.75 5.84 o
-5 8 3 26.35 25.30 6.79 o
-4 8 3 0.88 1.69 4.70 o
-3 8 3 10.41 11.17 3.34 o
-2 8 3 21.68 18.50 2.70 o
-1 8 3 32.21 31.95 2.38 o
0 8 3 1.64 3.16 5.35 o
1 8 3 2.47 3.51 5.47 o
-4 9 3 60.13 67.47 6.94 o
-3 9 3 44.08 38.36 4.65 o
-2 9 3 34.63 32.75 3.58 o
-1 9 3 4.50 2.36 3.28 o
0 9 3 23.37 18.02 6.43 o
1 9 3 0.03 2.66 5.85 o
-3 10 3 25.30 25.12 6.16 o
-2 10 3 11.52 7.87 4.18 o
-1 10 3 0.02 0.71 7.07 o
0 10 3 4.28 3.96 6.64 o
-6 0 4 0.22 10.12 8.51 o
-6 1 4 2.26 4.94 3.34 o
-5 1 4 50.42 50.33 5.82 o
-6 2 4 2.03 3.37 3.71 o
-5 2 4 4.31 3.20 2.73 o
-3 2 4 67.72 57.66 7.85 o
-2 2 4 132.68 126.23 4.90 o
-6 3 4 23.35 16.65 3.95 o
-4 3 4 53.91 58.34 7.94 o
-3 3 4 204.65 194.27 4.42 o
-2 3 4 10.72 11.35 1.41 o
-1 3 4 647.94 652.87 7.66 o
-6 4 4 17.23 15.19 3.92 o
-5 4 4 1.18 1.36 3.14 o
-4 4 4 4.05 3.42 2.31 o
-3 4 4 51.09 47.71 7.50 o
-2 4 4 1.58 1.04 1.58 o
-1 4 4 222.21 227.14 2.35 o
0 4 4 22.49 24.05 1.61 o
1 4 4 14.49 14.19 1.34 o
-6 5 4 32.15 36.78 7.78 o
-5 5 4 27.29 25.24 5.70 o
-4 5 4 11.25 8.97 2.52 o
-3 5 4 53.35 46.32 6.78 o
-2 5 4 111.02 105.81 2.46 o
-1 5 4 82.99 86.25 2.08 o
0 5 4 466.28 463.28 17.74 o
1 5 4 151.73 153.20 7.95 o
-6 6 4 7.02 0.85 9.69 o
-5 6 4 4.90 3.91 3.63 o
-3 6 4 193.86 198.76 4.65 o
-2 6 4 6.35 8.74 2.18 o
-1 6 4 8.41 10.08 1.81 o
0 6 4 392.01 371.61 6.70 o
1 6 4 22.51 18.86 4.27 o
2 6 4 101.25 94.89 5.37 o
-5 7 4 0.41 2.47 4.40 o
-4 7 4 38.22 32.80 5.03 o
-3 7 4 24.94 24.00 2.99 o
-2 7 4 63.55 65.31 2.78 o
-1 7 4 3.68 2.24 2.01 o
0 7 4 4.39 4.81 1.95 o
1 7 4 85.52 83.04 5.91 o
-5 8 4 5.52 11.01 5.56 o
-4 8 4 10.43 10.72 3.60 o
-2 8 4 14.41 10.45 2.67 o
0 8 4 27.84 23.05 6.21 o
1 8 4 11.85 9.05 5.57 o
-4 9 4 0.92 1.93 4.36 o
-3 9 4 65.90 69.64 3.80 o
-2 9 4 71.37 73.22 3.35 o
-1 9 4 11.83 13.87 2.68 o
0 9 4 9.07 7.00 6.52 o
1 9 4 18.21 17.42 6.73 o
-4 10 4 0.67 0.75 6.77 o
-3 10 4 2.55 3.73 5.11 o
-2 10 4 27.20 32.49 4.47 o
-1 10 4 4.89 4.99 7.25 o
0 10 4 2.15 1.86 7.20 o
1 10 4 1.59 5.35 7.21 o
-3 11 4 7.24 6.88 6.39 o
-2 11 4 0.43 0.87 8.68 o
-1 11 4 2.82 14.97 8.84 o
0 11 4 5.62 4.33 8.36 o
1 11 4 0.03 0.79 7.89 o
-5 0 5 0.00 1.34 3.75 o
-6 1 5 0.33 1.48 4.96 o
-5 1 5 0.09 1.30 4.07 o
-4 1 5 36.09 34.20 2.81 o
-6 2 5 12.28 7.70 3.85 o
-5 2 5 1.93 2.03 3.44 o
-4 2 5 213.82 218.32 3.77 o
-3 2 5 25.95 19.95 3.28 o
-6 3 5 0.43 2.54 4.41 o
-5 3 5 5.68 4.57 3.09 o
-4 3 5 103.22 91.10 12.46 o
-3 3 5 48.37 51.55 2.36 o
-2 3 5 79.51 78.83 2.31 o
-6 4 5 0.84 2.43 3.92 o
-5 4 5 14.37 10.67 3.25 o
-4 4 5 72.30 61.68 8.67 o
-3 4 5 416.91 411.11 4.29 o
-2 4 5 0.06 1.33 1.68 o
-1 4 5 416.01 422.28 4.29 o
-6 5 5 56.92 54.05 9.99 o
-5 5 5 24.45 20.59 4.58 o
-4 5 5 75.24 76.43 10.70 o
-3 5 5 14.71 10.48 2.39 o
-2 5 5 196.84 201.47 3.14 o
-1 5 5 55.34 52.93 2.21 o
0 5 5 120.53 119.80 12.82 o
1 5 5 0.63 0.29 4.11 o
-6 6 5 12.56 4.11 9.88 o
-5 6 5 12.20 11.06 3.74 o
-4 6 5 2.36 2.46 2.86 o
-3 6 5 11.38 11.37 2.67 o
-2 6 5 253.79 248.97 4.00 o
-1 6 5 123.50 121.66 3.03 o
0 6 5 22.09 17.50 2.40 o
1 6 5 64.68 60.87 5.40 o
2 6 5 21.31 26.57 5.22 o
-5 7 5 118.79 119.03 20.97 o
-4 7 5 1.34 3.88 3.31 o
-3 7 5 7.23 9.61 2.93 o
-2 7 5 53.80 53.20 2.89 o
-1 7 5 60.45 61.05 2.48 o
0 7 5 0.41 1.78 5.42 o
1 7 5 207.12 204.30 7.81 o
-5 8 5 7.63 7.95 6.78 o
-4 8 5 6.30 4.83 3.58 o
-3 8 5 0.11 1.36 3.18 o
-2 8 5 6.79 7.62 2.76 o
-1 8 5 108.12 107.51 3.49 o
0 8 5 52.62 43.92 6.48 o
1 8 5 2.40 0.58 5.77 o
-4 9 5 21.17 26.68 3.99 o
-3 9 5 31.80 34.26 3.67 o
-2 9 5 3.29 2.96 3.01 o
-1 9 5 10.27 9.85 6.99 o
0 9 5 1.92 0.67 6.69 o
1 9 5 16.36 10.89 6.73 o
-4 10 5 0.18 1.92 9.30 o
-3 10 5 3.64 1.99 3.82 o
-2 10 5 4.16 4.42 3.33 o
-1 10 5 18.07 16.71 7.72 o
0 10 5 3.40 0.61 7.30 o
1 10 5 30.31 32.10 7.74 o
-3 11 5 22.08 27.97 6.49 o
-2 11 5 0.81 0.17 8.82 o
-1 11 5 2.16 3.26 8.60 o
0 11 5 4.74 0.85 8.46 o
1 11 5 0.00 0.84 8.35 o
0 12 5 1.84 8.41 9.07 o
-6 2 6 2.99 1.89 12.42 o
-5 2 6 0.00 1.97 4.27 o
-5 3 6 71.26 66.80 5.36 o
-4 3 6 25.72 22.94 2.93 o
-6 4 6 0.08 1.57 4.55 o
-5 4 6 25.69 18.29 4.92 o
-4 4 6 46.01 47.98 3.38 o
-3 4 6 24.48 22.88 3.32 o
-6 5 6 6.75 10.13 5.13 o
-4 5 6 9.60 8.37 2.89 o
-3 5 6 53.91 55.38 3.26 o
-2 5 6 235.09 238.46 5.93 o
-5 6 6 13.97 13.88 4.15 o
-4 6 6 52.99 54.95 3.50 o
-3 6 6 38.13 36.18 2.93 o
-2 6 6 76.64 76.87 3.23 o
-1 6 6 0.12 0.93 2.89 o
0 6 6 58.46 61.48 4.81 o
-5 7 6 0.38 1.17 4.59 o
-4 7 6 59.60 62.54 3.90 o
-3 7 6 62.79 61.26 3.59 o
-2 7 6 8.66 7.69 3.04 o
-1 7 6 25.61 26.22 3.53 o
0 7 6 6.34 6.28 5.95 o
1 7 6 2.72 2.51 5.52 o
-5 8 6 6.78 3.34 8.87 o
-3 8 6 96.92 106.70 3.98 o
-2 8 6 0.04 2.82 3.43 o
-1 8 6 13.04 13.26 3.48 o
0 8 6 9.97 9.33 6.64 o
1 8 6 77.16 75.31 7.53 o
-4 9 6 1.43 2.70 4.06 o
-3 9 6 10.88 11.73 3.62 o
-2 9 6 0.20 1.07 3.52 o
-1 9 6 0.25 2.61 6.96 o
0 9 6 30.91 30.02 7.40 o
-3 10 6 0.79 1.39 3.92 o
-2 10 6 45.75 43.06 9.32 o
-1 10 6 5.80 9.88 8.30 o
0 10 6 8.91 10.82 7.96 o
1 10 6 16.84 27.31 8.70 o
-2 11 6 3.37 0.94 9.37 o
-1 11 6 6.43 3.94 9.12 o
0 11 6 38.75 37.02 9.43 o
-5 5 7 0.03 0.77 4.38 o
-4 5 7 12.35 7.76 3.04 o
-5 6 7 6.60 8.57 4.59 o
-4 6 7 2.89 4.60 3.44 o
-3 6 7 7.85 4.93 3.00 o
-5 7 7 3.48 4.34 5.50 o
-4 7 7 66.60 72.55 4.49 o
-3 7 7 1.44 1.66 3.47 o
-2 7 7 0.14 1.88 3.75 o
-4 8 7 47.87 49.36 4.72 o
-3 8 7 21.66 25.22 4.00 o
-2 8 7 18.94 17.04 4.23 o
-1 8 7 12.93 12.56 7.23 o
0 8 7 0.42 0.67 6.66 o
-4 9 7 4.83 7.10 4.66 o
-3 9 7 17.09 17.86 4.39 o
-2 9 7 0.17 1.34 4.53 o
-1 9 7 7.35 9.27 7.85 o
0 9 7 28.05 19.82 7.73 o
-3 10 7 3.65 3.19 4.32 o
-2 10 7 0.00 0.94 9.38 o
-1 10 7 15.13 18.38 8.94 o
0 10 7 7.58 0.29 8.71 o
-1 11 7 6.64 9.24 9.43 o
0 11 7 0.75 6.19 9.04 o
-2 10 8 0.04 4.28 9.29 o