#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105099.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_2105099_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 101.940
_cell_angle_gamma 90.000
_cell_length_a 4.8098
_cell_length_b 8.8377
_cell_length_c 9.9706
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6959
_[local]_cod_data_source_file gp5049DL-serine1.9GPasup8.hkl
_[local]_cod_data_source_block DL-serine1.9GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 46.44
_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 0 506.15 511.57 4.12 o
4 0 0 423.86 450.63 6.53 o
6 0 0 88.25 92.99 15.62 o
2 1 0 209.26 224.38 1.91 o
3 1 0 25.54 27.92 0.74 o
4 1 0 28.84 32.78 1.55 o
5 1 0 26.16 26.85 1.81 o
6 1 0 78.88 70.31 4.73 o
0 2 0 296.25 274.04 4.25 o
1 2 0 1173.53 1123.43 14.97 o
2 2 0 28.26 26.71 0.71 o
3 2 0 122.86 130.07 1.56 o
4 2 0 34.48 34.42 1.37 o
5 2 0 55.04 54.73 2.84 o
6 2 0 10.31 10.04 2.36 o
1 3 0 1596.22 1519.10 11.30 o
2 3 0 993.59 986.81 9.86 o
3 3 0 281.17 286.31 3.96 o
4 3 0 0.58 1.07 0.53 o
5 3 0 49.06 49.79 2.50 o
6 3 0 11.77 10.18 2.21 o
0 4 0 1059.83 980.19 16.08 o
2 4 0 293.74 286.55 2.98 o
3 4 0 46.55 46.41 1.32 o
4 4 0 58.32 63.25 2.14 o
6 4 0 23.99 23.12 3.53 o
1 5 0 0.12 0.32 0.21 o
2 5 0 5.37 5.73 0.41 o
4 5 0 78.22 81.75 2.65 o
5 5 0 2.75 2.16 1.16 o
6 5 0 6.32 6.81 5.26 o
0 6 0 222.80 250.65 4.23 o
2 6 0 12.72 13.11 0.75 o
3 6 0 16.68 19.49 1.17 o
4 6 0 29.62 27.92 1.82 o
5 6 0 29.69 27.41 3.36 o
1 7 0 2.48 6.95 2.16 o
2 7 0 9.72 9.51 0.86 o
3 7 0 43.38 41.48 1.84 o
4 7 0 12.05 10.62 1.59 o
5 7 0 4.34 6.51 1.72 o
0 8 0 488.52 488.07 6.55 o
1 8 0 0.10 0.94 0.46 o
2 8 0 26.13 26.61 1.38 o
3 8 0 83.05 84.14 2.77 o
4 8 0 6.67 6.91 1.18 o
5 8 0 4.37 7.34 2.05 o
1 9 0 154.59 158.94 3.46 o
2 9 0 24.79 24.78 1.59 o
3 9 0 37.31 40.32 2.20 o
4 9 0 0.01 1.62 1.06 o
0 10 0 7.91 7.85 1.19 o
2 10 0 6.73 7.28 1.13 o
3 10 0 0.36 0.85 1.06 o
1 11 0 0.01 1.36 1.07 o
2 11 0 105.19 109.99 4.34 o
3 11 0 1.32 4.97 2.91 o
0 12 0 1.75 3.48 2.01 o
1 12 0 69.94 67.76 3.82 o
2 12 0 2.52 4.02 1.70 o
-5 0 1 143.26 146.40 5.11 o
-3 0 1 13.23 12.80 0.64 o
-1 0 1 44.37 40.80 1.19 o
3 0 1 393.80 418.53 12.89 o
5 0 1 97.19 98.08 7.05 o
-6 1 1 2.38 2.02 0.91 o
-5 1 1 168.78 172.28 3.95 o
-4 1 1 239.34 245.46 3.22 o
-3 1 1 200.41 197.78 2.03 o
-2 1 1 145.46 140.34 1.25 o
2 1 1 2156.64 2140.50 20.12 o
3 1 1 360.09 348.13 3.40 o
4 1 1 3.21 7.95 3.34 o
5 1 1 20.21 22.83 2.63 o
-6 2 1 40.88 44.22 2.92 o
-5 2 1 5.39 6.48 0.96 o
-4 2 1 248.61 248.91 3.27 o
-3 2 1 362.83 374.97 3.07 o
-2 2 1 553.25 537.52 7.25 o
-1 2 1 863.90 864.70 6.10 o
1 2 1 1502.89 1534.41 20.12 o
2 2 1 38.08 38.30 1.15 o
3 2 1 345.15 373.92 3.88 o
4 2 1 0.08 0.48 0.64 o
5 2 1 48.50 38.24 9.89 o
-6 3 1 3.62 5.12 1.43 o
-5 3 1 21.47 22.38 1.44 o
-4 3 1 3.43 4.28 0.49 o
-3 3 1 75.65 83.93 1.45 o
-2 3 1 29.20 31.56 0.70 o
-1 3 1 328.85 288.26 3.04 o
0 3 1 1198.90 1272.05 10.31 o
1 3 1 0.54 0.80 0.20 o
2 3 1 200.66 213.27 2.61 o
3 3 1 40.64 42.40 1.34 o
4 3 1 18.55 18.40 1.50 o
5 3 1 4.78 6.54 1.38 o
-6 4 1 10.96 7.29 1.28 o
-5 4 1 15.51 16.91 1.32 o
-4 4 1 71.74 71.04 2.04 o
-3 4 1 35.52 34.69 1.10 o
-2 4 1 86.75 81.30 1.37 o
-1 4 1 715.11 732.54 5.35 o
0 4 1 450.20 435.18 3.97 o
1 4 1 146.70 146.54 1.70 o
2 4 1 8.58 9.64 0.55 o
3 4 1 115.84 102.84 2.26 o
4 4 1 19.55 23.08 1.77 o
5 4 1 42.96 41.48 3.51 o
-6 5 1 1.27 1.70 1.98 o
-5 5 1 19.45 18.90 1.39 o
-4 5 1 0.33 0.62 0.54 o
-3 5 1 1.53 1.80 0.42 o
-2 5 1 106.86 96.70 1.64 o
-1 5 1 129.75 138.11 1.67 o
0 5 1 127.57 122.21 1.69 o
1 5 1 12.25 11.57 0.49 o
2 5 1 1.88 2.13 0.34 o
3 5 1 1.08 0.54 0.59 o
4 5 1 6.03 4.62 1.05 o
5 5 1 8.69 8.10 1.40 o
-6 6 1 12.02 7.05 4.41 o
-5 6 1 10.62 8.80 1.07 o
-4 6 1 54.54 49.81 2.05 o
-3 6 1 12.55 12.83 0.84 o
-2 6 1 332.71 344.24 3.84 o
-1 6 1 8.84 8.38 0.48 o
0 6 1 11.71 10.00 0.52 o
1 6 1 62.96 68.78 1.53 o
2 6 1 77.24 89.16 4.61 o
3 6 1 12.45 11.48 0.88 o
4 6 1 16.25 10.98 1.97 o
5 6 1 6.07 8.28 2.98 o
-5 7 1 1.16 1.26 1.13 o
-4 7 1 84.05 88.68 3.28 o
-3 7 1 0.05 1.11 0.56 o
-2 7 1 3.69 3.43 0.53 o
0 7 1 2.53 2.45 0.38 o
1 7 1 37.88 36.79 1.21 o
2 7 1 288.22 289.54 4.64 o
3 7 1 20.55 21.41 1.50 o
4 7 1 0.00 1.42 1.34 o
5 7 1 2.86 4.42 2.21 o
-5 8 1 13.08 12.83 1.81 o
-4 8 1 31.87 29.38 2.08 o
-3 8 1 11.52 10.80 0.93 o
-2 8 1 2.49 1.61 0.58 o
-1 8 1 85.56 88.79 1.97 o
0 8 1 72.53 74.14 1.96 o
1 8 1 99.41 100.24 2.37 o
2 8 1 28.08 31.27 1.77 o
3 8 1 0.02 1.35 0.75 o
4 8 1 1.01 0.28 1.36 o
5 8 1 41.71 36.96 5.01 o
-4 9 1 11.79 13.25 1.63 o
-3 9 1 0.51 0.66 0.77 o
-2 9 1 0.66 1.92 0.82 o
-1 9 1 249.53 239.75 4.46 o
1 9 1 0.04 1.18 0.74 o
2 9 1 9.73 8.80 1.27 o
3 9 1 111.17 109.77 8.03 o
4 9 1 0.29 4.12 2.04 o
-4 10 1 5.38 2.61 2.20 o
-3 10 1 23.61 25.09 2.01 o
-2 10 1 3.46 4.69 0.96 o
-1 10 1 9.35 11.09 1.30 o
0 10 1 203.11 208.45 3.98 o
1 10 1 68.96 67.19 2.86 o
-3 11 1 9.08 7.44 1.58 o
-2 11 1 50.76 48.73 2.75 o
-1 11 1 0.96 1.15 0.93 o
0 11 1 2.44 2.74 1.09 o
1 11 1 29.98 30.60 2.31 o
2 11 1 2.01 2.45 1.41 o
3 11 1 0.00 1.37 3.13 o
-2 12 1 49.34 49.78 4.08 o
-1 12 1 26.52 26.43 2.40 o
0 12 1 25.83 26.69 2.59 o
1 12 1 36.63 37.61 3.09 o
2 12 1 45.36 42.21 5.91 o
-6 0 2 111.80 114.17 5.97 o
-4 0 2 20.83 17.90 1.33 o
-2 0 2 1140.83 1131.03 10.01 o
-6 1 2 0.13 2.12 1.03 o
-5 1 2 22.71 22.22 1.45 o
-4 1 2 167.64 161.89 2.61 o
-3 1 2 116.42 112.12 1.33 o
-2 1 2 190.86 210.53 2.28 o
-6 2 2 27.87 28.15 2.26 o
-5 2 2 83.15 85.47 2.98 o
-4 2 2 69.89 68.85 1.64 o
-3 2 2 32.82 29.26 0.83 o
-2 2 2 335.15 352.46 4.21 o
-1 2 2 831.31 865.36 22.02 o
2 2 2 165.99 91.13 21.97 o
3 2 2 32.81 30.09 2.14 o
-6 3 2 48.35 48.75 3.05 o
-5 3 2 1.10 1.35 0.69 o
-4 3 2 71.84 71.42 1.77 o
-3 3 2 99.84 88.33 1.56 o
-2 3 2 28.13 28.13 0.89 o
-1 3 2 685.24 654.76 19.07 o
0 3 2 103.71 117.00 4.28 o
1 3 2 1392.24 1409.21 14.63 o
2 3 2 252.32 257.72 7.92 o
3 3 2 6.33 5.85 0.89 o
4 3 2 0.03 1.06 1.28 o
-6 4 2 68.96 70.23 3.80 o
-5 4 2 5.60 5.96 0.87 o
-4 4 2 15.16 13.47 0.96 o
-3 4 2 35.15 35.82 1.25 o
-2 4 2 13.49 13.67 0.49 o
-1 4 2 22.85 24.25 0.92 o
0 4 2 23.26 26.50 1.27 o
1 4 2 105.17 111.68 2.58 o
2 4 2 0.13 0.15 0.47 o
3 4 2 0.95 0.43 0.73 o
-5 5 2 3.88 4.01 1.00 o
-4 5 2 1.52 1.40 0.57 o
-2 5 2 2.45 2.28 0.32 o
-1 5 2 349.10 333.09 3.53 o
0 5 2 180.91 172.70 2.67 o
1 5 2 438.23 432.81 7.79 o
2 5 2 0.22 0.35 0.43 o
3 5 2 6.69 5.68 1.19 o
4 5 2 28.84 22.31 2.49 o
-6 6 2 4.83 4.76 3.80 o
-5 6 2 20.14 19.91 1.53 o
-4 6 2 11.25 10.56 1.02 o
-3 6 2 1.24 1.93 0.47 o
-2 6 2 224.58 238.79 3.20 o
-1 6 2 287.70 294.02 3.48 o
0 6 2 110.92 107.46 2.01 o
1 6 2 231.82 230.60 7.40 o
2 6 2 46.93 50.66 2.12 o
3 6 2 25.78 30.61 2.89 o
4 6 2 11.05 7.53 1.76 o
-5 7 2 4.56 4.62 1.14 o
-4 7 2 8.22 10.28 1.26 o
-3 7 2 0.58 0.63 0.56 o
-2 7 2 22.23 20.52 1.14 o
-1 7 2 35.99 36.07 1.25 o
0 7 2 192.46 189.62 3.18 o
1 7 2 164.76 158.18 7.79 o
2 7 2 1.19 0.51 0.68 o
3 7 2 12.31 12.52 2.07 o
4 7 2 7.84 7.53 2.49 o
-5 8 2 4.02 3.27 1.31 o
-4 8 2 0.92 1.51 0.97 o
-3 8 2 7.35 7.59 0.90 o
-2 8 2 126.21 119.27 2.92 o
-1 8 2 1.48 1.46 0.52 o
0 8 2 129.42 128.25 2.94 o
1 8 2 108.99 89.80 8.54 o
2 8 2 70.01 78.74 3.22 o
3 8 2 0.17 1.17 1.03 o
4 8 2 35.68 26.18 7.11 o
-4 9 2 9.30 9.14 1.33 o
-3 9 2 7.98 8.48 1.22 o
-2 9 2 27.01 25.92 1.68 o
-1 9 2 44.86 40.27 2.13 o
0 9 2 1.38 1.83 0.64 o
1 9 2 44.62 44.78 2.51 o
2 9 2 34.76 33.55 2.49 o
3 9 2 58.64 62.11 4.40 o
-4 10 2 6.89 4.17 1.84 o
-3 10 2 1.70 1.85 1.14 o
-2 10 2 48.84 46.23 2.64 o
0 10 2 8.60 7.93 1.16 o
1 10 2 68.36 67.08 3.90 o
2 10 2 19.41 21.65 2.43 o
3 10 2 1.22 2.95 1.94 o
-3 11 2 40.40 39.95 3.22 o
0 11 2 14.67 13.63 2.27 o
1 11 2 76.32 82.65 5.24 o
2 11 2 147.47 157.48 7.46 o
-2 12 2 1.08 2.16 2.13 o
-1 12 2 4.25 5.83 1.93 o
1 12 2 0.26 0.59 1.45 o
-5 0 3 179.57 180.46 5.73 o
-3 0 3 45.50 41.14 1.61 o
-6 1 3 5.02 6.32 1.09 o
-5 1 3 36.43 34.16 1.90 o
-4 1 3 158.24 159.37 3.11 o
-3 1 3 395.39 417.38 3.26 o
-6 2 3 12.04 10.56 1.62 o
-4 2 3 103.45 97.91 2.63 o
-3 2 3 1.02 1.03 0.29 o
-2 2 3 8.58 9.11 1.95 o
-6 3 3 1.10 1.24 1.16 o
-5 3 3 39.06 39.76 2.07 o
-4 3 3 0.62 1.14 0.49 o
-2 3 3 1.78 1.93 0.49 o
-6 4 3 2.20 3.64 1.35 o
-5 4 3 18.78 18.80 1.56 o
-4 4 3 96.71 90.87 2.69 o
-3 4 3 22.58 22.21 1.14 o
-2 4 3 26.26 25.96 1.00 o
-1 4 3 745.25 789.54 11.02 o
-6 5 3 52.12 58.74 3.88 o
-5 5 3 3.90 4.30 0.79 o
-4 5 3 54.40 54.47 2.08 o
-3 5 3 306.11 306.98 4.54 o
-2 5 3 97.87 109.24 2.11 o
-1 5 3 470.11 430.81 11.56 o
0 5 3 175.21 170.60 4.18 o
1 5 3 3.38 4.49 1.45 o
-6 6 3 0.10 2.69 3.94 o
-5 6 3 3.45 3.58 0.93 o
-4 6 3 18.85 19.82 1.50 o
-3 6 3 23.12 23.13 1.36 o
-2 6 3 58.23 60.39 2.03 o
-1 6 3 4.82 5.22 0.79 o
0 6 3 118.08 123.78 3.27 o
1 6 3 9.79 9.80 1.16 o
2 6 3 36.63 25.67 5.05 o
-5 7 3 96.99 101.08 4.41 o
-4 7 3 39.60 38.30 2.55 o
-3 7 3 16.56 16.52 1.30 o
-2 7 3 2.72 2.74 0.67 o
-1 7 3 12.16 15.03 1.39 o
0 7 3 150.79 152.49 4.81 o
1 7 3 439.68 458.43 11.54 o
2 7 3 83.86 79.42 4.13 o
-5 8 3 41.80 43.35 3.04 o
-4 8 3 0.34 2.16 1.11 o
-3 8 3 14.05 13.92 1.31 o
-2 8 3 1.83 1.81 0.69 o
-1 8 3 25.34 26.17 1.85 o
0 8 3 0.03 0.83 0.88 o
1 8 3 40.64 35.09 2.70 o
2 8 3 11.72 10.81 1.85 o
-4 9 3 58.72 56.92 6.64 o
-3 9 3 85.77 66.28 8.64 o
-2 9 3 6.08 3.87 1.04 o
-1 9 3 5.11 3.79 1.29 o
0 9 3 6.35 9.51 1.65 o
1 9 3 0.01 0.58 1.04 o
2 9 3 58.20 57.48 5.05 o
-4 10 3 0.72 3.59 2.99 o
-3 10 3 35.99 34.48 4.89 o
-2 10 3 7.55 7.15 1.63 o
-1 10 3 0.07 1.20 1.20 o
0 10 3 15.15 15.44 1.89 o
1 10 3 158.38 145.83 8.88 o
2 10 3 8.78 9.06 6.75 o
-3 11 3 12.75 11.79 4.87 o
-2 11 3 0.88 1.82 1.51 o
-1 11 3 1.62 3.89 1.55 o
0 11 3 3.10 3.21 1.83 o
1 11 3 12.09 16.22 4.08 o
-2 12 3 55.30 57.50 9.32 o
-1 12 3 4.81 5.27 1.76 o
0 12 3 6.62 5.65 2.86 o
-6 0 4 0.12 0.30 2.12 o
-4 0 4 176.65 190.15 11.64 o
-6 1 4 8.44 5.04 1.96 o
-5 1 4 75.76 79.17 4.37 o
-4 1 4 81.28 82.51 3.08 o
-6 2 4 3.18 3.53 1.87 o
-5 2 4 15.09 16.55 1.91 o
-4 2 4 26.79 32.08 3.78 o
-3 2 4 91.56 82.14 9.70 o
-6 3 4 23.19 27.50 3.94 o
-5 3 4 307.46 307.32 6.55 o
-4 3 4 50.23 53.93 2.53 o
-3 3 4 146.34 146.13 4.47 o
-6 4 4 15.99 16.73 2.67 o
-5 4 4 3.60 3.04 1.21 o
-4 4 4 9.54 9.02 1.32 o
-3 4 4 23.48 25.18 3.02 o
-2 4 4 6.68 10.59 2.95 o
-6 5 4 69.44 65.31 8.66 o
-5 5 4 44.78 40.15 3.13 o
-4 5 4 7.22 5.15 1.00 o
-3 5 4 34.22 39.18 2.59 o
-2 5 4 223.01 213.21 8.10 o
-6 6 4 1.09 0.34 3.42 o
-5 6 4 8.16 7.69 1.60 o
-3 6 4 202.93 211.16 6.44 o
-2 6 4 2.50 3.84 1.61 o
-1 6 4 0.31 1.67 1.42 o
-5 7 4 15.04 20.60 3.89 o
-4 7 4 45.30 48.16 4.42 o
-3 7 4 27.79 27.17 2.98 o
-2 7 4 52.91 56.44 4.00 o
-1 7 4 12.31 10.40 2.00 o
-5 8 4 0.00 0.30 2.99 o
-4 8 4 13.22 13.07 5.31 o
-3 8 4 10.32 12.20 2.37 o
-2 8 4 4.15 6.11 1.72 o
-1 8 4 88.64 92.03 4.21 o
-4 9 4 3.04 6.77 2.88 o
-3 9 4 55.52 50.87 6.06 o
-2 9 4 92.98 89.22 6.22 o
-1 9 4 4.07 8.44 3.34 o
-3 10 4 14.80 19.08 3.79 o
-2 10 4 23.26 27.43 4.38 o
-1 10 4 19.72 20.89 3.96 o
-2 11 4 1.77 2.86 2.79 o
-1 11 4 5.24 3.82 1.93 o
-6 1 5 2.28 2.42 3.29 o
-5 1 5 0.10 2.22 2.90 o
-6 2 5 12.33 10.90 4.71 o
-5 2 5 0.06 0.25 2.48 o
-6 3 5 0.01 0.12 3.15 o
-6 4 5 0.44 5.86 4.56 o
-5 4 5 42.16 33.44 6.22 o
-4 4 5 67.25 63.93 7.34 o
-5 5 5 8.49 7.12 2.33 o
-4 5 5 56.18 48.46 6.79 o
-4 6 5 32.84 37.42 6.57 o
-4 7 5 0.34 0.28 2.76 o