#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105096.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_2105096_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 101.485
_cell_angle_gamma 90.000
_cell_length_a 4.8361
_cell_length_b 8.9202
_cell_length_c 10.1227
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6874
_[local]_cod_data_source_file gp5049DL-serine0.9GPasup5.hkl
_[local]_cod_data_source_block DL-serine0.9GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 47.10
_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 0 349.92 362.48 4.33 o
4 0 0 329.51 328.53 5.62 o
6 0 0 136.38 128.64 9.54 o
2 1 0 256.82 275.51 2.00 o
3 1 0 24.17 24.39 0.65 o
4 1 0 64.39 69.85 1.86 o
5 1 0 27.94 30.36 1.81 o
6 1 0 75.66 68.53 4.95 o
0 2 0 340.43 327.73 4.88 o
1 2 0 957.32 948.44 10.61 o
2 2 0 21.76 20.75 0.47 o
3 2 0 145.39 151.82 1.66 o
4 2 0 42.92 40.73 1.37 o
5 2 0 68.07 65.52 2.98 o
6 2 0 5.17 2.40 1.46 o
1 3 0 1723.92 1622.67 13.59 o
2 3 0 945.91 942.76 11.51 o
3 3 0 202.04 204.48 2.34 o
4 3 0 1.45 1.44 0.51 o
5 3 0 42.44 44.43 2.37 o
6 3 0 10.82 10.09 2.22 o
0 4 0 821.39 800.78 12.19 o
2 4 0 343.69 349.48 3.64 o
3 4 0 84.57 84.43 1.73 o
4 4 0 77.65 81.03 2.39 o
5 4 0 0.00 0.70 0.96 o
6 4 0 17.16 16.46 8.69 o
1 5 0 2.88 2.63 0.25 o
3 5 0 0.19 0.83 0.46 o
4 5 0 80.31 81.68 2.70 o
5 5 0 2.48 3.23 0.89 o
6 5 0 2.75 2.81 1.85 o
0 6 0 244.00 262.30 4.34 o
2 6 0 19.68 21.21 0.94 o
3 6 0 15.08 17.18 1.06 o
5 6 0 17.10 11.65 1.75 o
1 7 0 0.90 0.95 0.39 o
2 7 0 16.61 18.14 1.11 o
3 7 0 41.94 40.40 1.80 o
4 7 0 25.12 22.36 1.87 o
5 7 0 4.60 4.82 1.38 o
0 8 0 348.96 346.20 17.42 o
1 8 0 9.40 8.69 0.71 o
3 8 0 87.10 85.28 2.91 o
4 8 0 2.84 2.35 1.52 o
5 8 0 6.40 8.53 1.77 o
1 9 0 208.18 197.95 12.87 o
2 9 0 16.21 13.89 1.26 o
3 9 0 42.72 45.10 2.22 o
4 9 0 0.01 1.20 1.30 o
0 10 0 1.01 1.92 0.86 o
1 10 0 4.05 4.83 1.04 o
2 10 0 7.10 5.81 1.12 o
3 10 0 5.47 4.48 1.12 o
1 11 0 0.36 1.15 1.07 o
2 11 0 65.70 70.31 3.71 o
3 11 0 0.32 0.74 1.29 o
0 12 0 2.20 1.55 1.93 o
1 12 0 83.03 81.34 4.39 o
2 12 0 1.95 4.01 1.69 o
-5 0 1 114.42 122.35 3.83 o
-3 0 1 0.53 0.61 0.26 o
-1 0 1 25.06 21.46 1.10 o
3 0 1 406.29 429.61 5.90 o
5 0 1 97.61 102.20 6.14 o
-6 1 1 0.28 1.16 1.02 o
-5 1 1 170.30 169.68 3.30 o
-4 1 1 277.42 284.39 3.08 o
-3 1 1 204.99 211.39 1.96 o
-2 1 1 119.14 112.02 1.13 o
1 1 1 1528.06 1368.68 18.60 o
2 1 1 2218.85 2225.66 10.72 o
3 1 1 250.04 232.71 2.80 o
5 1 1 33.60 29.53 3.18 o
-6 2 1 31.85 35.48 2.59 o
-4 2 1 215.67 226.81 2.74 o
-3 2 1 397.02 411.20 2.99 o
-2 2 1 545.61 535.64 4.20 o
-1 2 1 944.38 950.51 7.92 o
1 2 1 1501.53 1503.77 41.97 o
2 2 1 26.12 25.66 0.80 o
3 2 1 452.55 453.17 6.28 o
4 2 1 0.71 1.24 0.65 o
5 2 1 26.63 17.84 3.75 o
-6 3 1 3.26 4.25 1.47 o
-5 3 1 6.10 5.50 0.76 o
-4 3 1 10.60 9.75 0.69 o
-3 3 1 71.82 78.52 1.29 o
-2 3 1 48.24 52.42 0.99 o
0 3 1 1160.14 1259.96 10.97 o
1 3 1 2.39 2.71 0.30 o
2 3 1 163.96 171.57 4.78 o
3 3 1 34.92 36.48 1.16 o
4 3 1 12.48 12.21 1.13 o
5 3 1 6.34 7.79 1.58 o
-6 4 1 19.43 21.75 2.42 o
-5 4 1 21.07 23.57 1.43 o
-4 4 1 57.95 55.81 1.78 o
-3 4 1 32.74 29.03 0.90 o
-2 4 1 83.24 77.77 1.41 o
-1 4 1 793.23 838.57 7.19 o
0 4 1 575.35 559.78 3.11 o
1 4 1 114.38 114.39 1.80 o
2 4 1 11.99 13.47 0.76 o
3 4 1 110.55 106.70 2.25 o
5 4 1 39.95 42.70 3.28 o
-6 5 1 0.27 1.59 1.21 o
-5 5 1 9.74 11.12 1.09 o
-4 5 1 1.00 1.61 0.60 o
-3 5 1 0.83 0.64 0.40 o
-2 5 1 87.03 78.65 1.29 o
-1 5 1 177.31 189.28 1.83 o
0 5 1 116.28 116.32 1.55 o
1 5 1 28.41 28.23 0.84 o
2 5 1 0.90 0.84 0.28 o
3 5 1 0.69 0.35 0.53 o
4 5 1 11.63 9.61 1.22 o
5 5 1 7.24 6.24 1.61 o
-5 6 1 20.53 23.31 1.83 o
-4 6 1 31.77 31.81 1.58 o
-3 6 1 16.16 15.25 0.85 o
-2 6 1 230.97 233.55 2.87 o
-1 6 1 19.99 18.93 0.79 o
0 6 1 18.99 18.40 0.63 o
1 6 1 43.15 44.68 1.56 o
2 6 1 48.55 48.90 1.75 o
3 6 1 11.57 11.36 0.91 o
4 6 1 18.79 17.53 2.04 o
5 6 1 4.13 3.10 1.97 o
-4 7 1 85.90 85.92 2.99 o
-3 7 1 0.52 1.03 0.56 o
-2 7 1 0.87 1.24 0.49 o
-1 7 1 32.20 33.41 1.07 o
1 7 1 66.59 64.72 2.21 o
2 7 1 284.79 276.23 5.85 o
3 7 1 20.26 18.78 1.41 o
4 7 1 0.12 0.65 1.24 o
5 7 1 0.60 2.20 2.07 o
-5 8 1 17.02 18.82 2.05 o
-4 8 1 28.00 28.85 2.09 o
-3 8 1 20.72 19.51 1.23 o
-2 8 1 4.79 5.79 0.74 o
-1 8 1 82.72 81.98 2.11 o
1 8 1 109.99 109.76 2.68 o
2 8 1 46.10 46.62 2.11 o
3 8 1 2.24 2.23 0.90 o
4 8 1 2.64 1.76 1.21 o
5 8 1 31.34 32.17 4.43 o
-4 9 1 7.29 7.44 1.33 o
-3 9 1 1.41 1.30 0.66 o
-1 9 1 153.14 140.72 10.83 o
0 9 1 0.90 1.40 0.58 o
1 9 1 3.17 3.84 0.87 o
2 9 1 7.03 7.76 2.13 o
3 9 1 66.44 69.32 3.32 o
4 9 1 0.61 2.53 1.51 o
-4 10 1 8.48 10.89 1.79 o
-3 10 1 18.67 19.14 1.72 o
-1 10 1 9.11 8.08 1.07 o
0 10 1 188.45 198.33 4.06 o
1 10 1 85.42 76.19 8.29 o
2 10 1 0.14 0.76 1.32 o
4 10 1 19.43 26.36 7.76 o
-3 11 1 5.88 4.25 1.46 o
-2 11 1 67.77 69.92 3.70 o
-1 11 1 6.24 4.98 1.65 o
0 11 1 2.50 2.46 0.86 o
1 11 1 45.54 43.67 3.19 o
2 11 1 18.77 17.69 2.25 o
3 11 1 0.19 1.18 1.46 o
-2 12 1 30.33 26.35 3.10 o
-1 12 1 9.91 8.07 1.87 o
0 12 1 29.89 28.48 4.28 o
1 12 1 15.00 15.65 2.03 o
2 12 1 38.09 39.99 3.38 o
-6 0 2 102.74 105.52 4.41 o
-4 0 2 29.50 27.61 1.59 o
-2 0 2 1108.88 1143.89 7.22 o
-7 1 2 6.16 8.28 4.38 o
-6 1 2 0.83 1.85 0.88 o
-5 1 2 18.31 18.26 1.12 o
-4 1 2 118.69 114.21 1.90 o
-3 1 2 152.68 146.99 1.46 o
-2 1 2 169.74 186.19 1.71 o
-6 2 2 18.54 19.58 1.72 o
-5 2 2 96.54 98.82 2.91 o
-3 2 2 49.49 47.74 1.10 o
-2 2 2 262.21 270.54 2.96 o
-1 2 2 856.45 895.97 19.53 o
2 2 2 146.20 135.85 11.93 o
3 2 2 28.64 30.83 1.98 o
4 2 2 7.12 5.00 1.03 o
-6 3 2 50.56 49.05 2.69 o
-5 3 2 1.38 1.71 0.71 o
-4 3 2 71.40 70.55 1.71 o
-3 3 2 99.82 94.26 1.56 o
-2 3 2 39.85 39.35 1.02 o
-1 3 2 806.45 809.26 6.49 o
0 3 2 190.01 195.75 3.56 o
1 3 2 1268.92 1305.75 20.36 o
2 3 2 305.72 301.78 7.93 o
3 3 2 5.35 4.78 0.70 o
4 3 2 1.18 2.13 1.07 o
-6 4 2 47.29 48.86 2.77 o
-5 4 2 3.03 3.02 0.74 o
-4 4 2 9.97 9.72 0.81 o
-3 4 2 29.16 27.96 0.96 o
-2 4 2 4.21 4.57 0.30 o
1 4 2 77.79 80.07 2.24 o
2 4 2 0.06 0.15 0.36 o
3 4 2 4.78 4.62 0.77 o
4 4 2 70.71 71.45 4.20 o
-5 5 2 12.67 12.49 1.03 o
-4 5 2 0.42 1.14 0.64 o
-3 5 2 11.46 12.63 0.77 o
-1 5 2 337.79 337.06 3.54 o
0 5 2 119.56 112.28 2.50 o
1 5 2 342.21 340.47 4.35 o
2 5 2 7.85 7.93 0.70 o
3 5 2 9.36 8.38 1.25 o
4 5 2 36.44 38.27 3.28 o
-6 6 2 1.21 0.34 3.41 o
-5 6 2 23.01 24.98 1.60 o
-4 6 2 6.12 6.88 0.81 o
-2 6 2 339.55 357.89 5.52 o
-1 6 2 226.89 240.27 3.82 o
0 6 2 130.76 127.22 5.15 o
1 6 2 246.15 244.16 4.33 o
2 6 2 65.04 56.33 2.34 o
3 6 2 29.80 26.81 1.93 o
4 6 2 5.66 8.85 2.45 o
-5 7 2 7.52 6.32 1.23 o
-4 7 2 17.85 19.30 1.41 o
-3 7 2 0.01 0.61 0.56 o
-2 7 2 14.19 13.27 0.86 o
-1 7 2 34.25 33.18 1.15 o
0 7 2 168.20 179.47 3.40 o
1 7 2 95.32 104.60 2.90 o
2 7 2 20.15 19.02 1.55 o
3 7 2 5.40 4.77 0.97 o
4 7 2 0.12 1.24 1.95 o
-5 8 2 3.06 2.51 1.39 o
-4 8 2 0.58 1.30 0.83 o
-3 8 2 4.19 3.64 0.77 o
-2 8 2 91.90 90.02 2.54 o
-1 8 2 2.54 2.12 0.46 o
0 8 2 126.18 111.99 12.14 o
1 8 2 107.19 100.65 5.80 o
2 8 2 45.63 49.02 2.67 o
3 8 2 0.25 0.91 1.07 o
4 8 2 42.64 51.12 5.11 o
-4 9 2 2.24 3.84 1.19 o
-3 9 2 23.32 25.32 1.57 o
-1 9 2 86.50 70.25 5.35 o
0 9 2 0.21 1.22 0.79 o
1 9 2 36.46 34.09 2.92 o
2 9 2 50.36 51.44 3.28 o
3 9 2 76.71 83.94 4.38 o
4 9 2 10.28 5.38 2.29 o
-4 10 2 4.97 4.08 1.38 o
-1 10 2 1.09 1.50 1.09 o
0 10 2 28.88 30.68 2.13 o
1 10 2 22.34 22.80 2.19 o
2 10 2 13.44 15.87 2.02 o
3 10 2 0.09 1.79 1.53 o
-2 11 2 4.81 5.99 2.04 o
-1 11 2 14.61 13.54 4.32 o
0 11 2 8.64 6.51 1.21 o
1 11 2 35.28 35.24 3.07 o
2 11 2 167.55 175.59 6.73 o
3 11 2 1.06 3.31 4.20 o
-2 12 2 17.62 16.83 3.76 o
-1 12 2 9.04 9.17 2.02 o
0 12 2 0.15 0.35 1.81 o
1 12 2 1.46 3.55 1.56 o
-5 0 3 181.98 173.31 4.90 o
-3 0 3 57.26 54.92 1.73 o
-7 1 3 4.77 7.86 5.65 o
-6 1 3 6.20 7.72 1.72 o
-5 1 3 48.19 47.28 1.83 o
-4 1 3 124.74 130.82 2.73 o
-3 1 3 346.33 370.17 3.88 o
-2 1 3 228.96 235.32 10.23 o
-6 2 3 15.30 16.08 1.64 o
-4 2 3 70.20 64.05 1.84 o
-3 2 3 0.20 0.40 0.22 o
-2 2 3 31.40 30.70 1.98 o
-6 3 3 0.37 1.81 1.10 o
-5 3 3 36.50 36.89 2.05 o
-4 3 3 6.86 6.14 0.62 o
-3 3 3 425.76 422.18 5.29 o
-2 3 3 0.45 0.52 0.45 o
-1 3 3 144.09 151.74 4.64 o
-6 4 3 2.40 3.89 1.11 o
-5 4 3 15.76 15.97 1.38 o
-4 4 3 79.12 74.31 2.38 o
-3 4 3 33.48 30.42 1.36 o
-2 4 3 27.26 24.45 1.73 o
-1 4 3 699.54 749.83 7.24 o
-5 5 3 2.58 2.49 0.72 o
-4 5 3 72.33 70.58 2.32 o
-3 5 3 290.11 302.19 4.15 o
-2 5 3 83.54 85.84 7.76 o
-1 5 3 352.87 349.32 4.56 o
0 5 3 301.19 299.25 4.77 o
1 5 3 2.94 3.46 0.96 o
2 5 3 389.35 339.92 28.83 o
-6 6 3 0.36 0.35 2.45 o
-4 6 3 5.55 4.20 0.72 o
-3 6 3 18.09 17.28 1.04 o
-2 6 3 47.97 41.16 4.80 o
-1 6 3 21.89 20.08 1.54 o
0 6 3 52.51 51.49 3.31 o
2 6 3 20.37 21.48 2.32 o
3 6 3 45.52 31.18 5.27 o
-5 7 3 85.28 95.79 4.58 o
-4 7 3 23.12 21.18 1.65 o
-3 7 3 12.84 13.81 1.01 o
-2 7 3 4.88 4.19 0.76 o
0 7 3 188.67 181.20 12.24 o
1 7 3 481.59 484.85 9.72 o
2 7 3 101.87 106.74 4.51 o
3 7 3 40.56 37.99 4.46 o
-5 8 3 31.75 28.80 3.22 o
-4 8 3 0.96 1.58 0.88 o
-3 8 3 10.12 9.93 1.29 o
-2 8 3 11.53 10.99 1.30 o
-1 8 3 31.82 31.91 2.42 o
0 8 3 1.18 0.77 0.70 o
1 8 3 9.56 10.24 1.50 o
2 8 3 10.89 11.61 1.72 o
3 8 3 0.21 0.50 1.30 o
-3 9 3 59.11 59.09 2.99 o
-2 9 3 25.92 24.18 1.94 o
-1 9 3 4.95 2.92 1.82 o
0 9 3 16.13 14.82 2.11 o
1 9 3 0.05 0.75 1.03 o
2 9 3 41.87 46.84 4.45 o
3 9 3 28.42 31.57 5.05 o
-4 10 3 0.71 1.65 1.65 o
-3 10 3 29.06 27.51 2.42 o
-2 10 3 10.90 11.42 2.42 o
-1 10 3 0.07 1.81 1.23 o
0 10 3 9.71 10.20 1.64 o
1 10 3 181.86 181.05 7.62 o
2 10 3 6.89 9.24 2.37 o
-3 11 3 2.59 3.71 3.11 o
-1 11 3 2.21 3.14 1.56 o
0 11 3 0.28 1.54 1.64 o
1 11 3 21.16 21.33 3.02 o
2 11 3 0.54 3.25 2.84 o
-2 12 3 42.78 32.63 20.81 o
-1 12 3 4.05 5.32 2.03 o
0 12 3 4.44 5.44 2.22 o
1 12 3 4.01 5.37 2.29 o
-6 0 4 0.26 1.15 1.54 o
-5 1 4 65.36 63.12 3.28 o
-4 1 4 108.78 107.35 2.97 o
-3 1 4 126.19 110.22 11.56 o
-6 2 4 2.84 3.51 3.08 o
-5 2 4 5.30 4.41 1.25 o
-4 2 4 20.74 19.64 1.35 o
-3 2 4 74.41 74.97 2.97 o
-6 3 4 25.79 21.65 2.29 o
-5 3 4 276.26 282.95 7.42 o
-4 3 4 61.91 63.30 2.72 o
-3 3 4 169.57 179.65 4.51 o
-2 3 4 9.54 7.99 2.37 o
-6 4 4 17.56 16.20 2.21 o
-5 4 4 1.01 1.21 0.80 o
-4 4 4 6.34 4.84 1.21 o
-3 4 4 41.51 43.26 2.50 o
-2 4 4 3.44 2.73 1.21 o
-6 5 4 45.29 47.99 5.35 o
-5 5 4 33.99 29.58 4.31 o
-4 5 4 11.33 7.14 2.09 o
-3 5 4 48.03 47.00 2.74 o
-2 5 4 142.10 146.99 3.48 o
-6 6 4 4.99 9.02 4.24 o
-5 6 4 7.33 9.72 1.72 o
-4 6 4 325.99 324.12 10.03 o
-3 6 4 190.91 207.82 5.54 o
-2 6 4 4.99 6.88 1.45 o
-1 6 4 5.24 7.06 1.27 o
-5 7 4 0.74 0.37 1.60 o
-4 7 4 43.73 42.22 3.36 o
-3 7 4 26.10 24.13 2.33 o
-2 7 4 66.89 67.03 3.85 o
-5 8 4 2.67 4.08 1.63 o
-4 8 4 11.46 14.52 2.16 o
-3 8 4 5.65 5.03 1.26 o
-2 8 4 8.18 9.02 1.43 o
-1 8 4 56.61 58.47 4.79 o
0 8 4 29.67 27.81 4.38 o
1 8 4 5.26 4.54 2.09 o
-4 9 4 0.11 0.95 1.52 o
-3 9 4 64.06 65.88 4.17 o
-2 9 4 83.87 88.00 4.10 o
-1 9 4 9.07 9.13 2.10 o
0 9 4 10.01 9.65 1.67 o
1 9 4 10.40 8.64 2.14 o
-4 10 4 0.50 1.26 2.99 o
-2 10 4 27.24 26.02 3.11 o
-1 10 4 10.11 7.08 3.56 o
0 10 4 1.36 1.70 1.30 o
1 10 4 0.86 1.67 1.76 o
-2 11 4 0.97 2.35 2.43 o
-1 11 4 4.95 3.69 2.29 o
0 11 4 6.48 5.04 2.23 o
-1 12 4 1.83 1.65 2.56 o
-5 0 5 0.07 0.73 1.87 o
-6 1 5 0.29 0.83 1.95 o
-5 1 5 0.01 2.32 1.70 o
-6 2 5 14.39 11.70 2.69 o
-5 2 5 1.38 0.25 2.46 o
-4 2 5 203.46 176.37 8.85 o
-6 3 5 0.03 1.67 2.08 o
-5 3 5 4.25 3.26 3.41 o
-4 3 5 111.11 121.02 7.33 o
-6 4 5 1.18 1.54 1.99 o
-5 4 5 21.79 20.96 3.08 o
-4 4 5 71.79 76.56 6.24 o
-6 5 5 61.73 51.21 12.17 o
-5 5 5 19.93 22.62 3.28 o
-4 5 5 74.64 81.67 6.78 o
-3 5 5 14.40 14.68 2.11 o
-5 6 5 17.31 20.95 2.91 o
-4 6 5 10.09 10.80 2.26 o
-3 6 5 4.40 7.45 2.47 o
-5 7 5 126.32 125.52 8.11 o
-4 7 5 0.43 1.05 2.59 o
-3 7 5 16.47 16.20 2.52 o
-2 7 5 73.94 76.16 5.14 o
-5 8 5 11.25 14.55 3.11 o
-4 8 5 5.05 4.42 1.82 o
-3 8 5 0.22 2.37 1.56 o
-2 8 5 7.50 9.23 2.28 o
-4 9 5 25.13 30.23 4.16 o
-3 9 5 33.96 32.49 3.86 o
-2 9 5 1.13 1.73 1.43 o
-3 10 5 1.81 2.28 2.94 o
-2 10 5 13.55 11.17 3.22 o