#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105098.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_2105098_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 101.686
_cell_angle_gamma 90.000
_cell_length_a 4.8235
_cell_length_b 8.8863
_cell_length_c 10.0941
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6853
_[local]_cod_data_source_file gp5049DL-serine1.3GPasup7.hkl
_[local]_cod_data_source_block DL-serine1.3GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 46.85
_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 0 432.34 431.05 4.11 o
4 0 0 370.70 383.32 5.72 o
6 0 0 110.44 109.97 10.24 o
2 1 0 232.93 248.55 1.50 o
3 1 0 25.45 26.20 0.64 o
5 1 0 26.76 29.97 1.63 o
6 1 0 75.83 68.34 4.67 o
0 2 0 317.62 291.62 2.85 o
1 2 0 1075.98 1057.05 8.84 o
2 2 0 24.72 21.83 0.59 o
3 2 0 133.71 145.06 1.50 o
4 2 0 39.04 39.01 1.27 o
5 2 0 59.43 60.85 2.73 o
6 2 0 7.09 5.44 1.53 o
1 3 0 1661.70 1555.19 9.38 o
2 3 0 968.43 989.82 7.08 o
3 3 0 233.36 238.85 3.20 o
4 3 0 0.06 0.53 0.46 o
5 3 0 43.98 46.93 2.28 o
6 3 0 11.40 9.49 1.83 o
0 4 0 950.13 914.69 12.23 o
2 4 0 322.79 316.43 2.59 o
3 4 0 64.11 64.62 1.41 o
4 4 0 67.09 71.29 2.11 o
5 4 0 0.10 1.67 0.86 o
6 4 0 21.13 25.88 3.73 o
1 5 0 0.94 0.84 0.19 o
2 5 0 8.20 9.01 0.43 o
4 5 0 82.85 83.25 2.44 o
5 5 0 2.70 2.12 0.86 o
6 5 0 3.93 4.13 2.86 o
0 6 0 238.16 256.51 3.37 o
2 6 0 16.09 17.49 0.77 o
3 6 0 16.04 17.86 1.00 o
4 6 0 25.90 25.13 1.62 o
5 6 0 21.80 20.31 1.64 o
1 7 0 1.64 1.63 0.31 o
2 7 0 12.14 13.11 0.87 o
3 7 0 39.73 41.63 1.72 o
4 7 0 18.31 16.22 1.53 o
5 7 0 4.06 5.55 1.11 o
0 8 0 426.09 421.08 6.03 o
1 8 0 2.03 1.90 0.45 o
2 8 0 22.58 24.16 1.29 o
3 8 0 88.13 84.43 2.63 o
4 8 0 4.92 4.42 1.00 o
5 8 0 4.75 6.35 1.52 o
1 9 0 177.57 187.71 3.69 o
2 9 0 22.10 20.50 1.33 o
3 9 0 37.39 39.05 1.91 o
4 9 0 0.01 1.16 0.93 o
0 10 0 1.38 0.86 0.82 o
1 10 0 5.35 7.04 1.01 o
2 10 0 7.46 8.08 1.14 o
3 10 0 2.38 1.59 0.84 o
4 10 0 3.40 4.21 2.51 o
3 11 0 0.95 1.83 1.15 o
0 12 0 0.00 1.94 1.57 o
1 12 0 76.55 70.06 3.79 o
2 12 0 2.78 5.77 2.01 o
-5 0 1 124.68 135.08 3.78 o
-3 0 1 4.35 3.52 0.31 o
3 0 1 397.85 418.88 5.16 o
5 0 1 95.74 94.23 6.50 o
-6 1 1 1.06 1.40 0.96 o
-5 1 1 166.86 171.08 3.11 o
-4 1 1 255.01 264.11 2.75 o
-3 1 1 205.02 203.94 1.81 o
-2 1 1 130.77 125.20 0.99 o
2 1 1 2194.92 2158.08 15.03 o
3 1 1 303.35 284.30 2.83 o
5 1 1 28.62 23.08 2.02 o
-6 2 1 36.29 39.46 2.51 o
-5 2 1 1.36 1.26 0.65 o
-4 2 1 232.55 241.34 2.65 o
-3 2 1 379.13 388.93 2.68 o
-2 2 1 542.85 540.80 4.83 o
-1 2 1 887.07 882.56 6.15 o
1 2 1 1491.27 1482.48 19.47 o
2 2 1 29.78 31.45 0.90 o
3 2 1 398.09 409.80 3.72 o
4 2 1 0.47 0.61 0.49 o
5 2 1 35.96 25.79 6.50 o
-6 3 1 3.52 3.54 1.10 o
-5 3 1 12.51 12.84 1.00 o
-4 3 1 6.59 6.18 0.55 o
-2 3 1 36.42 38.59 0.69 o
0 3 1 1193.66 1277.72 8.20 o
1 3 1 1.02 1.28 0.20 o
2 3 1 192.09 196.28 2.16 o
3 3 1 38.53 38.40 1.12 o
4 3 1 14.24 14.02 1.12 o
5 3 1 5.62 7.37 1.28 o
-5 4 1 18.11 18.71 1.18 o
-4 4 1 63.18 61.43 1.77 o
-3 4 1 34.65 31.95 1.02 o
-2 4 1 87.71 79.73 1.29 o
-1 4 1 758.06 775.02 7.03 o
0 4 1 511.71 491.94 3.95 o
1 4 1 132.05 130.64 1.61 o
2 4 1 8.47 10.47 0.60 o
3 4 1 107.94 105.71 2.05 o
4 4 1 10.94 13.80 1.29 o
5 4 1 38.90 42.54 3.04 o
-6 5 1 0.46 1.47 1.12 o
-5 5 1 13.99 12.45 0.89 o
-3 5 1 0.64 0.96 0.37 o
-2 5 1 98.95 91.38 1.47 o
-1 5 1 151.86 159.51 1.56 o
0 5 1 124.57 119.45 1.41 o
1 5 1 17.84 17.87 0.49 o
2 5 1 1.42 1.37 0.26 o
3 5 1 0.82 0.40 0.55 o
4 5 1 8.72 7.07 0.94 o
5 5 1 7.56 8.77 1.44 o
-6 6 1 13.93 4.36 4.13 o
-5 6 1 15.45 16.93 1.37 o
-4 6 1 43.25 39.29 1.63 o
-3 6 1 13.28 12.58 0.72 o
-2 6 1 285.69 286.32 2.92 o
-1 6 1 12.36 11.76 0.59 o
0 6 1 15.18 13.24 0.50 o
1 6 1 56.69 55.79 1.36 o
2 6 1 61.22 60.02 1.82 o
3 6 1 12.63 15.77 1.89 o
4 6 1 15.78 11.01 1.61 o
5 6 1 5.64 5.56 1.43 o
-5 7 1 1.08 2.70 0.99 o
-4 7 1 84.98 84.73 2.77 o
-3 7 1 0.09 0.82 0.48 o
-2 7 1 1.48 1.07 0.38 o
-1 7 1 20.88 23.05 0.84 o
0 7 1 1.14 1.44 0.30 o
1 7 1 50.19 47.97 1.33 o
2 7 1 289.41 283.21 4.53 o
3 7 1 21.93 23.04 1.41 o
4 7 1 0.01 0.80 0.94 o
5 7 1 1.50 2.81 1.98 o
-5 8 1 15.24 13.00 1.50 o
-4 8 1 30.18 29.49 1.84 o
-3 8 1 15.38 16.11 1.07 o
-2 8 1 3.33 2.67 0.54 o
-1 8 1 85.28 88.27 1.71 o
0 8 1 103.16 108.54 2.43 o
1 8 1 106.53 104.55 2.38 o
2 8 1 33.06 35.75 1.75 o
3 8 1 0.54 1.77 0.78 o
4 8 1 1.37 2.72 1.27 o
5 8 1 37.17 31.20 3.92 o
-4 9 1 8.28 8.43 1.21 o
-3 9 1 0.53 1.50 0.63 o
-1 9 1 204.31 198.51 4.02 o
0 9 1 0.47 0.99 0.56 o
1 9 1 1.03 1.08 0.67 o
2 9 1 8.65 10.56 2.39 o
3 9 1 90.88 96.09 3.67 o
4 9 1 0.16 2.07 1.36 o
-4 10 1 5.59 7.84 1.70 o
-2 10 1 1.06 1.83 0.78 o
-1 10 1 9.11 10.46 1.12 o
0 10 1 194.28 204.22 3.90 o
1 10 1 72.58 74.64 3.15 o
2 10 1 0.23 1.32 0.98 o
3 10 1 47.95 53.40 3.53 o
-3 11 1 8.07 5.65 1.53 o
-2 11 1 58.92 62.69 3.11 o
-1 11 1 2.93 2.55 1.01 o
0 11 1 2.63 2.61 0.70 o
1 11 1 36.12 31.46 3.14 o
2 11 1 6.76 7.29 1.40 o
-2 12 1 39.46 38.72 3.17 o
0 12 1 28.26 26.19 4.72 o
1 12 1 25.23 26.84 2.66 o
2 12 1 43.72 38.33 3.58 o
-6 0 2 107.75 110.49 5.75 o
-4 0 2 24.87 22.73 1.35 o
-2 0 2 1122.93 1112.93 7.78 o
-7 1 2 5.31 4.12 4.25 o
-6 1 2 0.31 1.34 0.73 o
-5 1 2 19.33 19.78 1.06 o
-4 1 2 137.51 135.02 1.83 o
-3 1 2 136.08 128.53 1.31 o
-2 1 2 181.81 197.87 1.81 o
-6 2 2 21.28 23.19 1.72 o
-5 2 2 90.46 90.76 2.62 o
-4 2 2 86.68 87.23 1.58 o
-3 2 2 41.87 38.52 0.88 o
-2 2 2 300.32 306.29 3.20 o
-1 2 2 848.53 886.13 8.39 o
2 2 2 161.32 125.72 15.99 o
3 2 2 30.65 28.96 2.63 o
4 2 2 5.17 2.78 1.14 o
-6 3 2 48.94 48.15 2.57 o
-5 3 2 1.11 1.02 0.63 o
-4 3 2 72.67 69.70 1.61 o
-3 3 2 96.80 88.71 1.41 o
-2 3 2 31.40 32.35 0.83 o
-1 3 2 739.18 745.26 11.36 o
0 3 2 138.60 139.39 4.46 o
1 3 2 1311.25 1350.93 20.93 o
2 3 2 273.69 273.78 4.23 o
3 3 2 6.46 6.36 0.76 o
4 3 2 0.89 1.40 0.98 o
-6 4 2 57.19 57.36 2.83 o
-5 4 2 4.02 3.65 0.69 o
-4 4 2 11.17 9.92 0.71 o
-3 4 2 31.69 31.83 1.05 o
-2 4 2 7.85 8.91 0.37 o
-1 4 2 15.37 16.57 0.78 o
1 4 2 92.25 94.20 2.46 o
2 4 2 0.00 0.20 0.39 o
3 4 2 2.26 1.40 0.76 o
4 4 2 69.81 64.32 3.75 o
-6 5 2 49.29 52.96 3.10 o
-5 5 2 7.23 5.77 0.66 o
-4 5 2 1.03 0.86 0.49 o
-3 5 2 15.57 17.41 0.79 o
-2 5 2 5.72 5.55 0.37 o
-1 5 2 335.51 327.69 3.13 o
0 5 2 149.96 137.68 4.16 o
1 5 2 389.08 389.36 5.68 o
2 5 2 1.83 1.71 0.45 o
3 5 2 7.99 10.56 2.32 o
4 5 2 32.63 27.36 2.65 o
-6 6 2 2.56 0.26 3.76 o
-5 6 2 21.26 21.57 1.39 o
-4 6 2 8.18 10.21 0.88 o
-3 6 2 1.44 1.45 0.36 o
-2 6 2 274.73 281.35 3.23 o
-1 6 2 263.18 278.03 3.14 o
0 6 2 119.80 116.70 3.36 o
1 6 2 241.47 241.79 4.06 o
2 6 2 54.40 53.69 2.18 o
3 6 2 28.15 27.52 2.05 o
4 6 2 8.33 6.08 1.38 o
-5 7 2 6.16 5.15 1.02 o
-4 7 2 12.06 13.49 1.16 o
-2 7 2 17.24 17.42 0.96 o
-1 7 2 35.96 35.19 1.06 o
0 7 2 182.75 185.35 2.60 o
1 7 2 131.45 143.31 3.42 o
2 7 2 6.62 4.61 0.90 o
3 7 2 9.85 10.81 1.39 o
4 7 2 3.13 3.29 1.82 o
-5 8 2 3.92 2.26 1.04 o
-4 8 2 0.05 1.33 0.80 o
-3 8 2 4.66 4.67 0.69 o
-2 8 2 109.42 103.73 2.52 o
-1 8 2 2.02 2.04 0.41 o
0 8 2 127.14 130.48 2.94 o
1 8 2 107.20 104.24 3.44 o
2 8 2 57.85 59.01 2.77 o
3 8 2 0.00 1.12 1.12 o
4 8 2 41.69 43.05 4.68 o
-4 9 2 5.66 5.05 1.12 o
-3 9 2 14.27 15.08 1.13 o
-2 9 2 20.83 22.12 1.37 o
-1 9 2 61.31 54.72 2.69 o
0 9 2 0.50 1.11 0.63 o
1 9 2 39.67 37.66 2.25 o
2 9 2 42.61 38.11 2.59 o
3 9 2 63.64 70.46 4.09 o
4 9 2 13.62 11.08 2.06 o
-4 10 2 6.44 7.13 1.27 o
-2 10 2 49.14 48.52 2.69 o
-1 10 2 0.23 0.52 0.79 o
0 10 2 17.06 17.93 1.52 o
1 10 2 47.13 48.38 3.02 o
2 10 2 16.87 17.86 1.97 o
3 10 2 0.47 0.54 1.63 o
-2 11 2 8.09 5.95 1.24 o
-1 11 2 20.74 23.42 2.83 o
0 11 2 11.37 10.72 1.75 o
1 11 2 55.34 53.18 3.89 o
2 11 2 156.25 169.26 6.91 o
3 11 2 0.46 0.39 3.93 o
-2 12 2 6.30 8.13 2.47 o
-1 12 2 4.94 3.94 1.90 o
0 12 2 0.12 2.41 1.80 o
1 12 2 0.36 0.97 1.44 o
-5 0 3 176.92 177.99 4.66 o
-3 0 3 47.14 46.94 1.51 o
-7 1 3 3.70 6.05 4.93 o
-6 1 3 5.05 5.50 1.00 o
-5 1 3 45.17 43.26 1.67 o
-4 1 3 138.40 141.11 2.53 o
-3 1 3 376.32 393.96 3.36 o
-2 1 3 228.99 253.51 9.87 o
-6 2 3 13.05 12.12 1.36 o
-5 2 3 0.92 1.75 0.63 o
-4 2 3 82.98 81.47 2.06 o
-3 2 3 0.27 0.40 0.20 o
-2 2 3 18.66 19.27 2.02 o
-6 3 3 0.83 0.79 0.89 o
-5 3 3 37.29 39.76 1.84 o
-4 3 3 2.55 2.90 0.47 o
-3 3 3 459.55 454.63 8.82 o
-2 3 3 1.11 0.92 0.37 o
-1 3 3 153.29 168.56 8.26 o
-6 4 3 1.93 2.70 0.97 o
-5 4 3 16.62 14.76 1.14 o
-4 4 3 87.07 81.70 2.32 o
-3 4 3 28.81 26.41 1.17 o
-2 4 3 25.49 24.70 1.01 o
-1 4 3 727.60 745.24 13.88 o
-6 5 3 51.96 56.44 3.02 o
-5 5 3 3.96 3.67 0.69 o
-4 5 3 65.37 60.39 1.92 o
-3 5 3 298.67 305.59 4.01 o
-2 5 3 95.41 96.52 3.11 o
-1 5 3 404.53 398.41 5.03 o
0 5 3 218.75 217.67 4.56 o
-6 6 3 0.19 0.27 1.89 o
-5 6 3 2.80 4.41 0.87 o
-4 6 3 11.52 11.88 1.00 o
-3 6 3 22.25 20.31 1.15 o
-2 6 3 54.01 52.23 2.01 o
-1 6 3 11.78 10.06 0.98 o
0 6 3 85.56 86.42 2.42 o
1 6 3 3.00 4.33 0.85 o
2 6 3 28.00 28.45 2.32 o
-5 7 3 94.26 99.52 3.74 o
-4 7 3 30.99 28.45 1.78 o
-3 7 3 14.59 15.64 1.07 o
-2 7 3 3.53 2.88 0.60 o
-1 7 3 13.67 16.66 1.35 o
0 7 3 172.58 166.76 3.82 o
1 7 3 468.44 466.92 7.93 o
2 7 3 93.61 99.67 4.60 o
-5 8 3 36.37 33.48 2.30 o
-4 8 3 0.76 2.47 0.86 o
-3 8 3 13.49 13.11 1.03 o
-1 8 3 29.62 28.00 1.71 o
0 8 3 0.21 0.77 0.67 o
1 8 3 25.08 23.71 1.88 o
2 8 3 10.29 8.67 1.33 o
-4 9 3 60.21 57.83 6.03 o
-3 9 3 74.72 65.75 7.65 o
-2 9 3 12.80 15.31 1.71 o
-1 9 3 5.09 6.37 1.41 o
0 9 3 10.12 9.88 1.34 o
1 9 3 0.00 1.48 1.02 o
2 9 3 51.53 57.28 4.70 o
-4 10 3 0.43 1.49 1.50 o
-3 10 3 33.05 31.44 2.60 o
-1 10 3 0.19 1.26 1.18 o
0 10 3 10.28 11.05 1.58 o
1 10 3 176.09 164.78 6.83 o
2 10 3 8.48 12.12 2.50 o
-3 11 3 7.03 4.67 4.01 o
-2 11 3 0.55 1.78 1.41 o
-1 11 3 2.34 3.52 1.63 o
0 11 3 1.71 4.20 2.08 o
1 11 3 15.62 19.35 2.70 o
2 11 3 0.63 1.96 1.66 o
-2 12 3 49.60 50.07 6.53 o
0 12 3 5.07 6.24 1.97 o
1 12 3 2.88 2.30 2.04 o
-6 0 4 0.19 1.26 1.24 o
-4 0 4 165.61 182.85 7.79 o
-7 1 4 1.90 2.26 4.23 o
-6 1 4 5.92 5.64 1.21 o
-5 1 4 69.46 69.16 3.25 o
-4 1 4 93.04 92.27 2.74 o
-3 1 4 126.05 108.17 14.74 o
-6 2 4 2.67 2.45 1.20 o
-5 2 4 8.84 8.20 1.25 o
-4 2 4 23.14 23.99 1.46 o
-3 2 4 83.07 82.64 3.81 o
-6 3 4 25.57 25.45 2.49 o
-5 3 4 292.69 301.09 6.42 o
-4 3 4 52.13 57.95 2.47 o
-3 3 4 160.68 159.79 3.90 o
-6 4 4 17.55 16.89 3.05 o
-5 4 4 2.26 2.39 0.85 o
-4 4 4 8.53 7.85 1.13 o
-3 4 4 33.21 34.32 2.31 o
-2 4 4 3.11 4.68 1.06 o
-6 5 4 57.84 61.29 7.27 o
-5 5 4 38.24 35.35 3.68 o
-4 5 4 10.35 9.76 1.25 o
-3 5 4 40.82 43.04 2.45 o
-2 5 4 189.58 189.22 3.79 o
-6 6 4 2.42 2.18 2.87 o
-5 6 4 6.92 6.64 1.25 o
-4 6 4 326.81 326.88 7.88 o
-3 6 4 208.73 208.63 5.73 o
-1 6 4 1.88 3.22 0.82 o
-5 7 4 5.52 5.52 2.06 o
-4 7 4 44.02 44.52 3.22 o
-3 7 4 25.48 28.60 2.38 o
-2 7 4 61.45 60.85 3.51 o
-1 7 4 10.32 9.73 1.09 o
0 7 4 18.69 16.96 1.67 o
-5 8 4 0.65 1.53 1.43 o
-4 8 4 13.03 14.86 2.22 o
-3 8 4 8.30 7.59 1.41 o
-2 8 4 6.27 7.81 1.60 o
-1 8 4 75.67 76.70 4.11 o
0 8 4 37.80 38.09 2.86 o
-4 9 4 0.83 2.19 1.52 o
-3 9 4 61.92 59.05 3.70 o
-2 9 4 97.59 92.71 4.31 o
-1 9 4 5.66 8.19 2.39 o
0 9 4 17.09 17.49 2.04 o
-3 10 4 9.93 12.66 2.22 o
-2 10 4 24.19 22.28 3.23 o
-1 10 4 13.47 16.60 3.58 o
0 10 4 1.81 1.49 1.11 o
-2 11 4 1.12 3.34 3.30 o
-1 11 4 4.44 5.94 2.83 o
-1 12 4 0.99 0.29 2.87 o
-5 0 5 1.74 0.15 1.30 o
-6 1 5 0.79 0.67 1.53 o
-5 1 5 0.04 1.78 1.81 o
-5 2 5 0.71 0.20 1.43 o
-6 3 5 0.01 1.10 1.39 o
-4 3 5 133.45 129.53 7.16 o
-6 4 5 0.85 0.59 1.89 o
-5 4 5 32.02 32.26 7.29 o
-4 4 5 71.83 64.18 7.64 o
-6 5 5 55.36 38.53 8.13 o
-5 5 5 13.36 11.01 2.45 o
-4 5 5 65.60 67.95 5.81 o
-5 6 5 24.03 22.49 3.72 o
-4 6 5 19.50 21.06 2.59 o
-3 6 5 1.85 3.49 1.17 o
-5 7 5 115.61 118.38 11.31 o
-4 7 5 0.05 0.05 2.23 o
-3 7 5 26.34 26.59 3.02 o
-5 8 5 11.98 9.83 2.38 o
-4 8 5 2.74 2.80 1.66 o
-3 8 5 2.50 3.80 1.51 o
-4 9 5 22.89 15.94 5.15 o
-3 9 5 33.37 40.66 7.63 o