#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105101.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_2105101_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 102.137
_cell_angle_gamma 90.000
_cell_length_a 4.7708
_cell_length_b 8.7429
_cell_length_c 9.8637
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6933
_[local]_cod_data_source_file gp5049DL-serine3.1GPasup10.hkl
_[local]_cod_data_source_block DL-serine3.1GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 45.13
_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 0 629.77 636.67 5.06 o
4 0 0 506.96 542.68 6.52 o
6 0 0 56.28 49.63 5.50 o
2 1 0 164.81 181.81 1.25 o
3 1 0 29.32 28.61 0.64 o
4 1 0 7.17 8.09 0.62 o
5 1 0 24.16 25.25 1.69 o
6 1 0 71.66 65.43 5.56 o
0 2 0 273.30 247.73 3.88 o
1 2 0 1323.75 1316.80 15.22 o
2 2 0 38.01 43.18 1.32 o
3 2 0 90.51 91.28 1.19 o
4 2 0 27.57 30.72 1.05 o
5 2 0 45.62 47.35 2.34 o
6 2 0 16.45 16.62 2.24 o
1 3 0 1502.37 1405.66 15.57 o
2 3 0 1003.17 1029.05 6.50 o
3 3 0 348.46 354.85 4.28 o
4 3 0 3.47 3.50 0.51 o
5 3 0 51.10 52.79 2.24 o
6 3 0 11.98 8.82 1.70 o
0 4 0 1153.58 1108.85 9.40 o
1 4 0 15.66 16.05 0.76 o
2 4 0 224.00 230.87 2.35 o
3 4 0 24.82 24.67 0.87 o
5 4 0 1.05 1.89 0.84 o
1 5 0 0.47 0.69 0.20 o
2 5 0 3.95 3.81 0.30 o
4 5 0 65.60 68.64 1.98 o
5 5 0 1.97 3.55 0.97 o
0 6 0 218.70 240.21 2.95 o
2 6 0 7.69 7.61 0.54 o
3 6 0 17.41 18.09 0.89 o
4 6 0 37.09 35.22 1.78 o
5 6 0 45.64 44.77 2.39 o
1 7 0 3.89 4.41 0.41 o
2 7 0 5.24 5.16 0.57 o
3 7 0 39.80 39.01 1.47 o
4 7 0 8.45 7.58 1.04 o
5 7 0 2.84 3.29 1.16 o
0 8 0 539.24 548.63 7.57 o
1 8 0 4.72 5.04 0.48 o
3 8 0 72.06 68.48 2.19 o
4 8 0 10.69 12.65 1.50 o
5 8 0 4.17 5.10 1.44 o
1 9 0 122.07 129.91 2.92 o
2 9 0 37.40 39.27 3.73 o
3 9 0 32.57 32.98 1.72 o
4 9 0 0.04 1.66 1.18 o
0 10 0 21.01 20.93 1.56 o
2 10 0 6.13 5.12 1.06 o
4 10 0 7.28 9.02 3.29 o
1 11 0 0.12 1.23 0.93 o
2 11 0 116.93 117.52 4.01 o
3 11 0 0.94 2.55 2.24 o
0 12 0 9.93 10.70 2.54 o
1 12 0 62.62 58.93 3.12 o
2 12 0 2.37 1.56 2.18 o
-5 0 1 165.81 182.51 4.17 o
-3 0 1 41.85 39.41 0.95 o
-1 0 1 69.59 65.45 1.16 o
3 0 1 359.58 406.57 6.38 o
5 0 1 96.93 84.86 5.36 o
-6 1 1 4.27 4.54 1.09 o
-5 1 1 158.84 156.31 2.96 o
-4 1 1 202.72 207.83 2.36 o
-3 1 1 188.19 187.65 2.14 o
-2 1 1 170.95 167.35 1.21 o
1 1 1 1404.12 1394.15 16.90 o
2 1 1 2037.13 2020.44 13.46 o
3 1 1 470.90 460.45 3.44 o
5 1 1 13.55 10.08 1.45 o
-6 2 1 45.52 50.88 2.78 o
-5 2 1 14.21 15.59 1.13 o
-4 2 1 252.24 262.11 2.51 o
-3 2 1 316.72 329.47 2.31 o
-2 2 1 575.18 568.25 4.52 o
-1 2 1 838.91 847.38 6.03 o
1 2 1 1474.79 1480.20 15.48 o
2 2 1 59.96 59.09 1.18 o
3 2 1 274.90 302.61 2.73 o
-6 3 1 2.06 3.11 1.41 o
-5 3 1 46.14 45.74 1.73 o
-4 3 1 0.18 0.61 0.41 o
-2 3 1 23.01 24.36 0.50 o
-1 3 1 434.89 385.52 3.75 o
0 3 1 1211.45 1311.98 6.09 o
1 3 1 0.24 0.40 0.16 o
2 3 1 219.97 224.15 3.20 o
3 3 1 46.95 48.93 1.17 o
4 3 1 25.11 24.26 1.48 o
5 3 1 2.76 2.69 1.05 o
-6 4 1 6.10 5.95 1.15 o
-5 4 1 8.93 9.85 0.87 o
-4 4 1 76.29 78.02 1.87 o
-3 4 1 38.48 37.18 0.97 o
-2 4 1 79.54 73.89 1.17 o
-1 4 1 660.31 657.25 5.60 o
0 4 1 388.86 380.94 9.03 o
1 4 1 155.13 152.22 1.73 o
2 4 1 9.10 9.22 0.38 o
3 4 1 102.80 89.90 1.88 o
4 4 1 35.35 35.36 2.09 o
-6 5 1 1.69 1.66 1.70 o
-5 5 1 29.78 29.71 1.49 o
-4 5 1 3.13 3.29 0.59 o
-2 5 1 104.44 95.36 1.40 o
-1 5 1 104.52 113.55 1.10 o
0 5 1 121.69 120.68 1.45 o
1 5 1 4.25 4.54 0.29 o
2 5 1 1.13 1.24 0.29 o
3 5 1 3.88 3.49 1.17 o
4 5 1 1.47 0.92 0.79 o
5 5 1 7.27 4.16 1.51 o
-6 6 1 7.11 13.31 5.10 o
-5 6 1 6.03 6.26 0.88 o
-4 6 1 74.17 71.94 2.12 o
-3 6 1 12.54 11.28 0.70 o
-2 6 1 402.87 407.24 3.43 o
-1 6 1 4.90 4.18 0.34 o
0 6 1 8.51 9.21 0.49 o
1 6 1 76.03 78.23 1.49 o
2 6 1 100.59 103.42 1.99 o
3 6 1 15.14 14.73 1.01 o
4 6 1 14.78 14.02 1.51 o
5 6 1 5.95 7.06 3.52 o
-5 7 1 2.24 2.38 0.98 o
-4 7 1 76.30 77.07 2.55 o
-3 7 1 0.41 0.83 0.54 o
-2 7 1 7.32 7.22 0.77 o
-1 7 1 5.59 5.80 0.43 o
0 7 1 4.68 4.64 0.53 o
1 7 1 29.06 25.12 0.95 o
2 7 1 272.77 260.39 3.98 o
4 7 1 0.04 1.04 1.15 o
5 7 1 3.75 1.54 1.91 o
-5 8 1 12.24 13.32 1.48 o
-4 8 1 30.19 24.40 1.60 o
-3 8 1 6.84 7.12 0.79 o
-2 8 1 2.04 1.14 0.55 o
-1 8 1 83.87 86.51 1.62 o
0 8 1 39.56 43.10 1.36 o
1 8 1 93.69 97.06 2.09 o
2 8 1 19.88 20.33 1.32 o
3 8 1 0.01 0.75 0.89 o
4 8 1 0.11 0.53 1.29 o
-4 9 1 17.18 18.32 1.60 o
-3 9 1 0.53 1.33 0.75 o
-2 9 1 1.35 2.25 0.72 o
-1 9 1 305.38 305.12 4.72 o
1 9 1 0.28 1.70 0.66 o
2 9 1 10.39 9.29 1.05 o
3 9 1 143.67 155.97 4.26 o
4 9 1 0.80 0.29 1.64 o
-4 10 1 4.61 4.74 6.05 o
-3 10 1 24.31 24.81 1.77 o
-2 10 1 8.88 8.56 1.11 o
0 10 1 205.41 214.58 3.77 o
1 10 1 50.74 53.51 2.30 o
2 10 1 2.11 2.23 1.13 o
3 10 1 31.05 29.56 2.76 o
-3 11 1 9.94 10.44 2.30 o
-2 11 1 35.09 37.12 2.18 o
-1 11 1 0.01 0.91 0.96 o
0 11 1 1.66 1.98 1.11 o
1 11 1 25.18 25.81 2.19 o
3 11 1 0.48 5.43 4.42 o
-2 12 1 65.22 63.12 4.74 o
-1 12 1 35.28 32.56 2.58 o
0 12 1 22.25 23.76 2.36 o
1 12 1 46.41 43.07 2.90 o
-6 0 2 123.35 123.30 5.81 o
-4 0 2 12.54 9.99 0.87 o
-2 0 2 1133.71 1125.17 6.00 o
-6 1 2 0.11 1.45 0.85 o
-5 1 2 29.38 29.77 1.22 o
-4 1 2 207.47 206.84 2.34 o
-3 1 2 86.84 80.60 1.02 o
-2 1 2 217.77 233.59 2.12 o
-6 2 2 35.50 38.10 2.12 o
-5 2 2 73.88 69.58 2.20 o
-4 2 2 43.32 40.73 1.07 o
-3 2 2 17.13 15.30 0.49 o
-2 2 2 379.46 410.40 3.83 o
-1 2 2 825.36 854.25 17.50 o
-6 3 2 41.21 38.46 2.28 o
-5 3 2 0.68 2.67 1.63 o
-4 3 2 70.05 70.91 1.56 o
-3 3 2 106.67 92.10 1.51 o
-2 3 2 16.70 16.86 0.60 o
-1 3 2 602.57 592.18 8.31 o
0 3 2 92.19 96.23 5.36 o
2 3 2 217.60 207.03 13.35 o
3 3 2 5.12 3.65 0.93 o
-6 4 2 91.99 91.22 3.39 o
-5 4 2 5.30 5.07 1.17 o
-4 4 2 22.08 19.30 0.94 o
-3 4 2 44.04 45.52 1.28 o
-2 4 2 21.73 23.11 0.55 o
-1 4 2 32.27 34.73 1.02 o
0 4 2 25.03 24.52 1.24 o
1 4 2 119.78 123.76 2.78 o
-5 5 2 0.99 1.44 0.79 o
-4 5 2 1.56 1.39 0.55 o
-2 5 2 0.00 0.39 0.35 o
-1 5 2 346.15 347.22 3.02 o
0 5 2 225.92 208.02 2.48 o
1 5 2 500.93 500.97 6.74 o
3 5 2 8.56 7.17 1.50 o
-6 6 2 9.77 12.65 3.53 o
-5 6 2 13.92 14.99 1.19 o
-4 6 2 16.44 17.81 1.14 o
-3 6 2 0.30 0.75 0.40 o
-2 6 2 180.33 192.10 3.13 o
0 6 2 101.35 103.53 1.62 o
1 6 2 219.81 218.48 3.91 o
2 6 2 40.83 41.88 2.94 o
3 6 2 25.42 29.80 2.62 o
-5 7 2 3.22 2.46 0.91 o
-4 7 2 4.60 4.13 0.78 o
-3 7 2 1.01 1.26 0.53 o
-2 7 2 30.26 29.98 1.17 o
-1 7 2 36.15 35.04 1.14 o
0 7 2 212.77 218.11 2.84 o
1 7 2 213.99 213.71 3.54 o
2 7 2 0.00 0.77 0.80 o
3 7 2 14.15 16.60 2.15 o
-5 8 2 3.04 2.58 1.03 o
-4 8 2 2.86 3.21 0.82 o
-3 8 2 11.30 11.37 0.92 o
-2 8 2 137.26 133.62 2.59 o
-1 8 2 0.85 1.07 0.55 o
0 8 2 122.78 125.99 3.47 o
1 8 2 112.62 108.98 2.55 o
2 8 2 88.38 79.57 9.63 o
3 8 2 1.17 1.35 1.19 o
-4 9 2 17.89 18.56 1.54 o
-3 9 2 2.82 3.35 0.81 o
-2 9 2 38.01 38.95 1.67 o
-1 9 2 27.98 26.10 1.52 o
0 9 2 2.06 3.29 0.90 o
1 9 2 45.07 47.64 2.44 o
2 9 2 21.89 25.16 2.63 o
3 9 2 42.05 30.30 8.29 o
-4 10 2 8.34 7.78 3.07 o
-3 10 2 8.65 7.80 1.29 o
-2 10 2 47.96 44.16 2.35 o
0 10 2 3.48 4.50 0.88 o
1 10 2 99.82 87.66 7.28 o
2 10 2 27.07 30.55 3.43 o
3 10 2 2.37 3.88 2.34 o
-3 11 2 40.28 40.49 4.45 o
1 11 2 103.65 106.88 5.63 o
2 11 2 122.92 103.45 12.53 o
-2 12 2 0.90 4.27 3.83 o
-1 12 2 2.36 3.10 1.66 o
0 12 2 0.01 2.51 2.06 o
1 12 2 0.01 2.02 3.06 o
-5 0 3 170.13 166.92 4.30 o
-3 0 3 29.67 28.47 1.20 o
-6 1 3 3.31 2.96 0.83 o
-5 1 3 28.77 28.14 1.35 o
-4 1 3 201.52 204.08 3.11 o
-3 1 3 424.52 437.97 3.03 o
-2 1 3 206.08 222.66 9.04 o
-6 2 3 9.55 7.74 1.16 o
-4 2 3 133.93 130.65 2.39 o
-3 2 3 2.09 2.29 0.31 o
-2 2 3 0.76 0.48 0.61 o
-6 3 3 1.92 2.54 1.10 o
-5 3 3 44.56 43.49 1.72 o
-4 3 3 1.83 1.35 0.55 o
-3 3 3 526.91 511.14 5.32 o
-2 3 3 4.39 4.20 0.50 o
-6 4 3 4.54 3.91 1.32 o
-5 4 3 21.33 21.05 1.34 o
-4 4 3 106.86 100.34 2.36 o
-3 4 3 9.38 9.95 0.73 o
-2 4 3 25.06 24.26 0.87 o
-1 4 3 765.98 848.04 10.61 o
-6 5 3 55.73 62.18 3.57 o
-5 5 3 4.59 5.08 0.86 o
-4 5 3 44.13 42.02 1.64 o
-3 5 3 317.20 301.19 4.21 o
-1 5 3 533.19 509.65 7.43 o
0 5 3 113.47 117.33 5.28 o
-6 6 3 0.23 0.61 2.88 o
-5 6 3 4.82 4.99 0.90 o
-4 6 3 26.51 26.36 1.46 o
-3 6 3 20.10 21.88 1.16 o
-2 6 3 53.56 56.08 1.87 o
-1 6 3 1.41 1.17 0.41 o
0 6 3 155.19 141.31 7.48 o
1 6 3 13.51 8.49 3.70 o
-5 7 3 87.49 89.97 3.16 o
-4 7 3 52.88 50.92 2.30 o
-3 7 3 22.39 22.52 1.35 o
-2 7 3 2.18 2.58 0.58 o
-1 7 3 9.15 8.94 0.76 o
0 7 3 140.89 133.59 3.61 o
1 7 3 399.36 416.25 9.61 o
-5 8 3 51.25 56.56 2.93 o
-3 8 3 15.74 15.14 1.18 o
-2 8 3 0.09 0.91 0.70 o
-1 8 3 19.61 18.95 1.19 o
0 8 3 0.62 1.51 1.05 o
1 8 3 64.52 60.11 4.78 o
-4 9 3 59.48 58.73 2.93 o
-3 9 3 94.34 98.60 3.43 o
-2 9 3 2.57 2.09 0.85 o
-1 9 3 4.55 4.41 1.49 o
0 9 3 3.98 4.61 1.14 o
1 9 3 0.27 0.58 1.21 o
-4 10 3 1.13 1.15 2.60 o
-3 10 3 36.72 32.42 2.73 o
-1 10 3 0.45 1.08 1.60 o
0 10 3 17.93 16.44 1.89 o
-2 11 3 1.96 4.53 1.98 o
-1 11 3 0.81 0.31 2.19 o
0 11 3 9.02 8.34 3.05 o
-1 12 3 5.82 5.12 4.13 o
-6 0 4 0.08 0.28 1.96 o
-4 0 4 162.02 186.54 12.72 o
-6 1 4 11.04 8.68 1.54 o
-5 1 4 85.70 87.66 4.11 o
-4 1 4 64.91 58.23 4.08 o
-6 2 4 4.10 1.90 1.29 o
-5 2 4 27.43 31.28 2.66 o
-4 2 4 30.17 30.38 1.61 o
-3 2 4 121.82 117.30 5.41 o
-6 3 4 22.44 26.86 2.80 o
-5 3 4 304.88 312.88 6.71 o
-4 3 4 40.33 42.75 2.03 o
-3 3 4 113.05 107.06 7.13 o
-6 4 4 13.97 15.09 2.15 o
-5 4 4 6.75 7.88 1.29 o
-4 4 4 8.56 9.11 1.28 o
-3 4 4 14.32 16.08 1.75 o
-6 5 4 80.38 78.35 6.43 o
-5 5 4 59.10 67.20 6.03 o
-4 5 4 1.42 1.19 0.96 o
-2 5 4 259.84 258.84 12.30 o
-6 6 4 0.03 0.38 3.29 o
-5 6 4 9.04 9.37 1.34 o
-4 6 4 288.21 269.15 11.85 o
-3 6 4 197.90 199.25 6.75 o
-2 6 4 0.62 0.43 1.03 o
-5 7 4 33.64 34.45 3.90 o
-4 7 4 48.69 53.78 5.36 o
-3 7 4 37.37 41.61 3.43 o
-2 7 4 39.19 42.70 3.33 o
-5 8 4 1.19 4.08 4.29 o
-4 8 4 13.88 13.25 2.29 o
-3 8 4 9.20 7.43 1.76 o
-2 8 4 1.07 1.00 1.24 o
-4 9 4 9.38 6.06 1.89 o
-3 9 4 45.27 42.58 4.04 o
-2 9 4 88.06 90.46 5.42 o
-3 10 4 20.98 24.37 6.79 o
-2 10 4 21.14 24.83 6.34 o