#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105094.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_2105094_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 101.035
_cell_angle_gamma 90.000
_cell_length_a 4.8424
_cell_length_b 8.9832
_cell_length_c 10.2501
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6887
_[local]_cod_data_source_file gp5049DL-serine0.4GPasup3.hkl
_[local]_cod_data_source_block DL-serine0.4GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 46.61
_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 0 261.32 271.59 3.94 o
4 0 0 237.29 238.42 5.29 o
6 0 0 152.04 110.80 12.93 o
2 1 0 292.98 301.97 2.33 o
3 1 0 18.32 20.41 0.66 o
4 1 0 88.51 92.82 2.11 o
5 1 0 26.45 31.07 1.64 o
6 1 0 58.35 50.02 5.83 o
0 2 0 384.05 351.06 4.76 o
1 2 0 800.28 776.39 6.47 o
2 2 0 20.52 19.24 0.44 o
3 2 0 141.63 142.74 1.81 o
4 2 0 41.51 42.05 1.21 o
5 2 0 66.00 63.64 2.14 o
6 2 0 2.87 3.06 1.29 o
1 3 0 1760.01 1654.38 12.32 o
2 3 0 906.50 921.44 6.09 o
3 3 0 136.78 146.22 1.85 o
4 3 0 5.09 5.35 0.60 o
5 3 0 34.69 34.45 1.68 o
6 3 0 6.92 5.72 1.53 o
0 4 0 591.90 570.84 7.18 o
2 4 0 384.19 368.59 4.45 o
3 4 0 117.57 124.13 2.22 o
4 4 0 84.85 91.75 2.25 o
5 4 0 0.00 0.57 0.80 o
6 4 0 9.91 5.37 1.68 o
1 5 0 7.28 7.57 0.31 o
3 5 0 1.49 2.23 0.48 o
4 5 0 71.28 73.78 2.03 o
5 5 0 1.83 1.63 0.88 o
6 5 0 1.43 0.31 1.54 o
0 6 0 215.28 238.01 2.97 o
1 6 0 55.82 60.80 0.94 o
2 6 0 24.91 26.73 0.84 o
3 6 0 13.97 15.60 0.85 o
4 6 0 18.40 16.36 1.11 o
5 6 0 8.79 9.71 1.37 o
1 7 0 0.21 0.67 0.30 o
2 7 0 25.76 26.87 0.96 o
3 7 0 41.35 42.20 1.42 o
4 7 0 35.00 34.71 1.68 o
5 7 0 4.71 5.80 1.37 o
0 8 0 239.13 222.76 4.50 o
1 8 0 34.58 32.96 1.13 o
2 8 0 7.25 8.31 0.70 o
3 8 0 72.45 68.44 2.02 o
4 8 0 1.24 1.81 0.89 o
5 8 0 9.28 7.40 2.17 o
1 9 0 240.24 236.96 3.30 o
2 9 0 6.51 5.49 0.79 o
3 9 0 47.08 48.18 2.00 o
4 9 0 0.00 1.05 1.19 o
0 10 0 20.17 19.59 1.45 o
1 10 0 1.32 2.08 0.69 o
2 10 0 7.47 6.01 0.82 o
3 10 0 16.59 16.54 1.35 o
4 10 0 0.27 1.75 1.53 o
1 11 0 0.93 2.14 0.81 o
2 11 0 33.50 32.54 1.92 o
3 11 0 0.06 1.50 1.09 o
0 12 0 14.57 14.42 2.25 o
1 12 0 90.00 89.36 4.16 o
2 12 0 0.71 2.27 1.17 o
-5 0 1 97.98 102.23 3.07 o
-3 0 1 2.37 2.85 0.34 o
-1 0 1 10.58 9.54 0.44 o
3 0 1 357.63 398.47 5.90 o
5 0 1 71.14 56.03 4.78 o
-5 1 1 145.66 145.55 3.16 o
-4 1 1 299.12 286.95 2.84 o
-3 1 1 217.28 207.46 2.37 o
-2 1 1 99.04 93.19 0.89 o
2 1 1 2172.77 2207.34 17.71 o
3 1 1 160.55 164.49 2.27 o
4 1 1 12.40 16.86 3.32 o
-6 2 1 26.68 28.36 1.75 o
-5 2 1 2.78 2.05 0.61 o
-4 2 1 179.98 187.62 2.54 o
-3 2 1 413.33 415.45 3.03 o
-2 2 1 541.75 527.01 3.03 o
-1 2 1 999.79 1002.26 9.14 o
1 2 1 1440.27 1501.90 18.15 o
2 2 1 22.37 22.94 0.81 o
3 2 1 492.96 531.58 6.39 o
4 2 1 2.29 1.51 0.68 o
5 2 1 9.10 7.05 1.19 o
-6 3 1 3.13 5.06 1.61 o
-5 3 1 1.40 2.22 0.61 o
-4 3 1 15.57 14.45 0.70 o
-3 3 1 76.19 78.16 1.19 o
-2 3 1 76.34 75.43 1.01 o
0 3 1 1105.36 1204.39 7.16 o
1 3 1 5.65 5.83 0.37 o
2 3 1 126.42 130.69 1.98 o
3 3 1 34.15 32.78 1.03 o
4 3 1 7.04 5.53 0.90 o
5 3 1 4.91 3.12 1.02 o
-6 4 1 22.86 22.91 1.99 o
-5 4 1 24.08 25.63 1.32 o
-4 4 1 40.93 43.33 1.31 o
-2 4 1 64.44 63.79 1.00 o
-1 4 1 842.38 854.61 7.15 o
0 4 1 678.80 632.95 6.45 o
1 4 1 82.75 80.38 1.14 o
2 4 1 18.99 20.24 0.57 o
3 4 1 96.96 94.77 1.84 o
4 4 1 0.06 1.42 0.85 o
-6 5 1 0.01 0.64 1.15 o
-5 5 1 3.36 3.40 0.78 o
-4 5 1 6.66 5.93 0.65 o
-3 5 1 0.83 1.13 0.42 o
-2 5 1 55.32 54.94 0.99 o
-1 5 1 210.36 216.45 2.01 o
0 5 1 102.35 100.48 1.32 o
1 5 1 49.12 45.98 0.86 o
2 5 1 0.83 0.77 0.36 o
3 5 1 0.87 0.80 0.64 o
4 5 1 17.51 17.15 1.51 o
5 5 1 4.61 3.14 3.15 o
-6 6 1 17.80 19.82 2.55 o
-5 6 1 29.78 32.56 1.69 o
-4 6 1 18.99 19.02 1.11 o
-3 6 1 20.86 19.11 0.89 o
-2 6 1 156.72 148.82 1.85 o
0 6 1 30.98 28.10 0.73 o
1 6 1 26.38 26.59 0.76 o
2 6 1 28.90 31.45 1.10 o
3 6 1 11.71 11.78 1.00 o
4 6 1 14.85 14.88 1.61 o
-5 7 1 1.39 2.39 1.01 o
-4 7 1 72.39 70.62 2.08 o
-3 7 1 1.27 0.81 0.55 o
-2 7 1 0.46 0.70 0.43 o
-1 7 1 47.42 46.53 1.42 o
0 7 1 2.87 2.58 0.37 o
1 7 1 97.95 96.55 1.78 o
2 7 1 244.29 241.61 4.06 o
3 7 1 22.73 23.16 1.46 o
4 7 1 0.05 0.80 1.17 o
-5 8 1 22.23 24.30 1.76 o
-4 8 1 22.74 21.40 1.39 o
-3 8 1 25.49 26.38 1.31 o
-2 8 1 7.22 6.82 0.67 o
-1 8 1 60.65 63.90 1.55 o
0 8 1 236.84 232.21 2.73 o
1 8 1 95.11 99.95 1.96 o
2 8 1 62.50 64.16 1.81 o
3 8 1 9.26 9.90 1.24 o
4 8 1 4.29 6.07 1.25 o
-5 9 1 0.55 2.19 2.21 o
-4 9 1 4.55 5.75 1.10 o
-3 9 1 1.69 2.30 0.82 o
-2 9 1 1.43 2.09 0.69 o
-1 9 1 72.73 70.05 1.82 o
0 9 1 1.59 2.50 0.57 o
1 9 1 11.51 11.34 0.81 o
2 9 1 4.88 4.78 0.89 o
3 9 1 32.14 31.13 2.10 o
4 9 1 1.16 3.91 1.85 o
-4 10 1 10.30 11.07 1.42 o
-3 10 1 14.14 14.06 1.28 o
-2 10 1 0.75 1.24 0.79 o
-1 10 1 10.19 9.05 0.89 o
0 10 1 157.95 152.54 3.07 o
1 10 1 103.92 100.41 2.86 o
2 10 1 2.21 2.96 0.94 o
3 10 1 48.47 54.36 3.13 o
-3 11 1 3.17 5.12 1.11 o
-2 11 1 75.41 75.87 2.81 o
-1 11 1 13.90 13.48 1.12 o
0 11 1 1.94 2.25 1.02 o
1 11 1 56.08 56.91 2.48 o
2 11 1 50.46 48.86 3.01 o
3 11 1 0.75 1.82 1.51 o
-2 12 1 14.46 14.63 1.56 o
-1 12 1 1.18 2.31 1.35 o
1 12 1 3.85 1.74 1.36 o
2 12 1 25.43 25.76 3.43 o
0 13 1 7.79 10.97 3.28 o
-6 0 2 92.99 89.04 4.62 o
-4 0 2 26.52 27.83 1.11 o
-2 0 2 1123.18 1063.12 10.25 o
-6 1 2 0.85 0.97 1.04 o
-5 1 2 15.67 16.15 1.06 o
-4 1 2 85.02 79.56 1.42 o
-3 1 2 171.20 168.90 3.82 o
-6 2 2 15.02 16.79 1.28 o
-5 2 2 106.74 103.45 2.15 o
-4 2 2 133.60 132.79 1.91 o
-3 2 2 62.95 58.09 0.99 o
-2 2 2 210.71 213.17 2.38 o
-1 2 2 800.04 834.90 16.50 o
-6 3 2 48.28 42.95 2.25 o
-5 3 2 1.09 1.10 0.59 o
-4 3 2 60.03 62.81 1.38 o
-2 3 2 44.10 41.93 0.96 o
-1 3 2 866.45 878.27 13.16 o
-6 4 2 34.71 33.55 2.05 o
-5 4 2 0.70 0.60 1.02 o
-4 4 2 8.51 8.88 0.67 o
-3 4 2 31.22 29.05 0.82 o
-2 4 2 0.70 0.95 0.19 o
-1 4 2 0.30 0.62 0.24 o
1 4 2 51.14 48.62 2.36 o
2 4 2 0.00 0.44 0.54 o
-6 5 2 44.93 49.96 2.33 o
-5 5 2 19.87 17.94 1.30 o
-4 5 2 0.10 0.85 0.56 o
-3 5 2 6.58 6.42 0.55 o
-2 5 2 17.54 18.41 0.70 o
0 5 2 66.82 62.05 2.90 o
1 5 2 243.24 253.74 3.07 o
2 5 2 25.90 23.87 1.21 o
3 5 2 11.68 8.28 1.60 o
-6 6 2 0.10 2.01 1.32 o
-5 6 2 20.86 19.84 1.38 o
-4 6 2 5.57 6.55 0.79 o
-2 6 2 439.57 443.80 4.03 o
-1 6 2 156.79 165.17 3.29 o
0 6 2 152.83 149.40 1.99 o
1 6 2 229.43 242.98 4.34 o
2 6 2 60.82 67.84 2.11 o
-5 7 2 10.51 9.10 1.11 o
-4 7 2 29.25 31.53 1.41 o
-2 7 2 13.49 13.81 0.76 o
-1 7 2 31.08 28.24 1.03 o
0 7 2 134.40 136.59 2.36 o
1 7 2 42.57 43.64 1.49 o
2 7 2 58.30 58.03 2.35 o
3 7 2 1.48 0.19 1.86 o
-5 8 2 1.60 1.42 0.98 o
-4 8 2 3.10 2.99 0.90 o
-3 8 2 2.08 2.01 0.68 o
-2 8 2 59.10 59.79 1.73 o
-1 8 2 3.75 3.70 0.60 o
0 8 2 117.59 118.20 2.23 o
1 8 2 80.67 85.13 2.57 o
2 8 2 29.94 30.92 2.07 o
-5 9 2 58.07 50.40 4.01 o
-4 9 2 0.01 1.10 0.90 o
-3 9 2 38.08 37.71 1.75 o
-2 9 2 7.84 7.27 0.84 o
-1 9 2 123.68 115.98 2.58 o
0 9 2 0.52 1.09 0.61 o
1 9 2 26.68 28.18 1.61 o
2 9 2 56.88 59.27 4.99 o
-4 10 2 3.89 4.47 1.32 o
-3 10 2 2.19 2.75 0.95 o
-2 10 2 37.60 40.14 1.84 o
-1 10 2 3.09 3.88 0.85 o
0 10 2 46.57 49.64 2.24 o
1 10 2 1.09 1.82 1.02 o
2 10 2 9.43 6.32 1.24 o
-3 11 2 41.27 43.22 2.38 o
-2 11 2 0.68 1.43 1.03 o
-1 11 2 7.39 6.76 0.98 o
0 11 2 4.71 5.72 1.32 o
1 11 2 9.13 9.24 1.88 o
2 11 2 146.70 145.05 12.73 o
-2 12 2 42.47 42.39 2.76 o
-1 12 2 17.24 19.06 3.15 o
0 12 2 0.48 1.79 1.65 o
1 12 2 3.79 3.02 2.49 o
-7 0 3 9.62 12.45 3.34 o
-5 0 3 162.18 163.28 4.31 o
-3 0 3 73.60 64.50 1.77 o
-6 1 3 8.46 8.96 1.26 o
-5 1 3 46.98 47.33 1.82 o
-4 1 3 111.63 112.93 2.29 o
-3 1 3 313.24 330.11 4.56 o
-6 2 3 16.07 16.00 1.35 o
-5 2 3 1.43 2.63 0.59 o
-3 2 3 0.29 0.35 0.23 o
-2 2 3 55.37 52.67 3.32 o
-6 3 3 0.02 1.22 1.03 o
-5 3 3 35.27 37.32 1.43 o
-4 3 3 13.34 14.75 0.82 o
-3 3 3 343.47 354.99 3.59 o
-2 3 3 0.11 0.34 0.40 o
-6 4 3 2.70 3.06 1.26 o
-4 4 3 70.27 63.64 1.80 o
-3 4 3 35.71 34.54 1.05 o
-2 4 3 28.67 28.24 1.25 o
-1 4 3 593.75 585.24 31.86 o
-6 5 3 58.15 55.55 2.64 o
-5 5 3 0.93 1.67 0.83 o
-4 5 3 81.93 86.38 2.08 o
-3 5 3 266.85 279.48 3.62 o
-2 5 3 86.28 89.53 1.69 o
-1 5 3 234.51 231.98 4.53 o
-6 6 3 0.43 1.63 1.29 o
-5 6 3 3.83 4.66 0.92 o
-4 6 3 0.50 1.32 0.75 o
-3 6 3 12.73 12.59 0.84 o
-2 6 3 35.41 38.47 1.34 o
-1 6 3 42.27 42.57 1.36 o
0 6 3 13.48 9.36 1.65 o
-4 7 3 12.96 11.23 0.96 o
-3 7 3 11.20 11.68 1.10 o
-2 7 3 6.93 6.71 0.74 o
-1 7 3 13.24 14.80 0.99 o
0 7 3 196.50 191.37 11.20 o
-5 8 3 27.20 27.07 2.08 o
-4 8 3 1.30 2.23 0.94 o
-2 8 3 27.78 25.73 1.35 o
-1 8 3 33.37 32.72 1.70 o
0 8 3 4.46 4.38 0.79 o
1 8 3 0.57 1.65 2.03 o
-5 9 3 1.78 5.31 2.72 o
-3 9 3 29.03 31.74 1.84 o
-2 9 3 41.56 42.32 2.13 o
-1 9 3 5.09 3.89 1.35 o
0 9 3 18.48 20.15 1.43 o
1 9 3 0.41 0.07 2.33 o
-4 10 3 1.06 1.40 1.52 o
-3 10 3 24.98 23.42 2.05 o
-1 10 3 0.00 1.22 1.05 o
0 10 3 3.22 5.60 2.31 o
-3 11 3 0.02 1.72 1.55 o
-2 11 3 0.20 1.18 1.18 o
-1 11 3 2.44 3.66 1.32 o
0 11 3 0.15 0.28 1.63 o
-2 12 3 28.33 15.90 10.02 o
-1 12 3 3.31 0.31 3.06 o
-6 0 4 0.65 1.94 1.46 o
-4 0 4 169.57 180.42 5.31 o
-6 1 4 4.22 4.13 1.33 o
-5 1 4 50.51 52.94 2.40 o
-4 1 4 119.40 112.83 3.13 o
-3 1 4 96.76 85.80 6.90 o
-6 2 4 2.09 2.29 1.06 o
-5 2 4 2.65 4.16 0.97 o
-4 2 4 12.96 12.98 1.07 o
-3 2 4 50.86 51.26 3.14 o
-6 3 4 25.30 22.37 2.40 o
-5 3 4 244.98 254.56 4.95 o
-4 3 4 59.41 66.01 2.18 o
-3 3 4 216.76 196.19 8.94 o
-6 4 4 17.97 19.38 2.20 o
-4 4 4 1.77 1.62 0.77 o
-3 4 4 63.25 66.55 1.91 o
-6 5 4 33.19 35.23 2.67 o
-5 5 4 28.95 29.00 1.85 o
-4 5 4 10.68 9.33 1.00 o
-6 6 4 8.81 8.41 1.88 o
-5 6 4 5.87 6.01 1.38 o
-4 6 4 315.46 324.82 6.58 o
-2 6 4 9.35 7.51 1.48 o
-5 7 4 2.11 2.14 1.13 o
-4 7 4 32.93 35.04 2.25 o
-3 7 4 21.89 25.34 1.78 o
-2 7 4 53.60 49.10 2.09 o
-5 8 4 7.41 9.62 1.98 o
-4 8 4 9.00 11.07 1.76 o
-3 8 4 4.30 4.18 1.08 o
-2 8 4 11.03 10.46 2.22 o
-5 9 4 5.17 0.87 2.71 o
-4 9 4 1.69 2.42 1.31 o
-3 9 4 60.42 61.26 3.44 o
-2 9 4 56.37 36.95 11.93 o
-3 10 4 1.63 3.64 3.02 o
-5 0 5 0.45 4.49 2.96 o
-6 1 5 0.08 1.86 1.49 o
-5 1 5 1.07 0.21 1.52 o
-6 2 5 16.94 10.42 2.96 o
-5 2 5 1.93 2.07 1.09 o
-6 3 5 0.04 1.33 1.52 o
-5 3 5 9.06 7.46 1.54 o
-6 4 5 1.99 1.84 2.18 o
-5 4 5 7.15 5.27 1.39 o
-5 6 5 6.87 6.72 2.19 o