#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105100.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_2105100_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 102.145
_cell_angle_gamma 90.000
_cell_length_a 4.7926
_cell_length_b 8.7932
_cell_length_c 9.9067
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6966
_[local]_cod_data_source_file gp5049DL-serine2.5GPasup9.hkl
_[local]_cod_data_source_block DL-serine2.5GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 46.10
_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 0 575.01 585.02 4.43 o
4 0 0 492.09 512.33 7.64 o
6 0 0 72.18 61.31 8.76 o
2 1 0 189.60 205.34 1.57 o
3 1 0 29.16 29.22 0.80 o
4 1 0 16.29 18.06 1.09 o
5 1 0 26.51 26.75 1.77 o
6 1 0 82.11 70.11 5.09 o
0 2 0 280.50 262.79 2.95 o
1 2 0 1262.93 1244.27 8.08 o
2 2 0 33.34 36.79 0.88 o
3 2 0 109.06 110.91 1.51 o
4 2 0 32.95 32.30 1.35 o
5 2 0 50.96 50.56 2.84 o
6 2 0 13.87 11.13 2.18 o
1 3 0 1558.57 1511.48 10.74 o
2 3 0 1009.93 1032.35 10.13 o
3 3 0 327.86 329.90 3.41 o
4 3 0 2.05 1.76 0.50 o
5 3 0 50.71 50.33 2.59 o
6 3 0 14.08 12.80 2.36 o
0 4 0 1123.78 1100.08 11.49 o
1 4 0 23.36 23.17 0.82 o
2 4 0 262.00 259.53 2.89 o
3 4 0 33.92 34.64 1.20 o
4 4 0 46.93 49.70 1.93 o
5 4 0 0.46 1.45 0.81 o
6 4 0 29.36 15.39 7.80 o
1 5 0 0.07 0.52 0.19 o
2 5 0 4.21 4.32 0.35 o
4 5 0 75.34 77.19 2.61 o
5 5 0 2.65 3.91 1.03 o
2 6 0 10.89 11.42 0.74 o
3 6 0 17.87 18.87 1.11 o
4 6 0 32.13 32.37 2.03 o
5 6 0 39.76 39.58 2.91 o
2 7 0 6.63 6.81 0.67 o
3 7 0 43.44 41.09 1.83 o
4 7 0 10.30 8.99 1.16 o
5 7 0 3.38 3.14 1.39 o
0 8 0 529.41 518.02 7.67 o
1 8 0 1.29 2.25 0.44 o
2 8 0 28.79 31.52 1.48 o
3 8 0 80.48 79.38 2.68 o
4 8 0 8.35 9.37 1.45 o
5 8 0 3.03 2.79 2.01 o
1 9 0 134.21 136.17 3.61 o
2 9 0 29.57 28.05 1.61 o
3 9 0 33.61 37.26 2.17 o
4 9 0 0.00 2.03 1.04 o
0 10 0 15.15 16.75 1.62 o
1 10 0 8.87 10.13 1.18 o
2 10 0 6.00 7.51 1.25 o
3 10 0 0.04 1.60 1.08 o
4 10 0 5.98 1.49 1.97 o
1 11 0 0.00 1.06 0.93 o
2 11 0 111.05 115.13 4.76 o
3 11 0 2.26 0.95 1.86 o
0 12 0 6.19 7.70 2.45 o
1 12 0 64.87 62.10 3.74 o
2 12 0 3.37 5.36 1.93 o
-5 0 1 157.23 166.49 5.17 o
-3 0 1 28.16 25.82 0.95 o
-1 0 1 60.03 53.67 1.27 o
3 0 1 397.23 428.47 6.03 o
5 0 1 103.77 92.41 6.30 o
-6 1 1 3.54 4.12 1.08 o
-5 1 1 170.51 171.28 3.73 o
-4 1 1 221.32 226.07 2.96 o
-3 1 1 194.81 195.93 2.05 o
-2 1 1 160.13 155.73 1.38 o
2 1 1 2125.60 2091.46 13.98 o
3 1 1 425.77 407.07 4.05 o
4 1 1 2.77 4.36 1.55 o
5 1 1 20.59 15.00 1.99 o
-6 2 1 44.80 47.89 3.19 o
-5 2 1 10.59 11.22 1.08 o
-4 2 1 254.53 262.37 3.20 o
-3 2 1 339.39 352.18 2.77 o
-2 2 1 566.64 560.75 5.28 o
-1 2 1 852.79 870.02 7.61 o
1 2 1 1497.89 1500.69 23.02 o
2 2 1 48.72 50.17 1.34 o
3 2 1 326.62 334.74 4.18 o
4 2 1 0.01 0.96 0.54 o
-6 3 1 2.95 4.02 1.31 o
-5 3 1 34.56 33.87 1.82 o
-4 3 1 1.20 1.50 0.43 o
-3 3 1 80.48 89.44 1.47 o
-2 3 1 25.64 27.20 0.63 o
-1 3 1 389.99 345.42 3.38 o
0 3 1 1203.90 1328.02 5.88 o
1 3 1 0.10 0.25 0.18 o
2 3 1 214.20 229.25 2.59 o
3 3 1 44.99 46.38 1.50 o
4 3 1 24.61 23.05 1.75 o
5 3 1 4.44 4.83 1.34 o
-6 4 1 8.02 8.88 1.74 o
-5 4 1 13.26 14.86 1.26 o
-4 4 1 76.42 74.85 2.19 o
-3 4 1 37.69 35.23 1.23 o
-2 4 1 84.11 78.91 1.46 o
-1 4 1 690.12 692.75 6.46 o
0 4 1 419.42 397.04 3.47 o
1 4 1 157.45 153.81 1.78 o
2 4 1 8.28 9.32 0.47 o
3 4 1 110.37 101.40 2.40 o
4 4 1 30.70 32.09 2.29 o
5 4 1 44.03 39.21 4.05 o
-6 5 1 1.40 3.07 1.50 o
-5 5 1 26.22 26.51 1.64 o
-4 5 1 1.73 2.06 0.51 o
-3 5 1 3.41 4.83 0.57 o
-2 5 1 108.14 96.70 1.69 o
-1 5 1 114.40 123.35 1.37 o
0 5 1 126.54 123.09 1.78 o
1 5 1 8.55 8.63 0.57 o
2 5 1 1.72 2.09 0.30 o
3 5 1 1.50 1.94 0.52 o
4 5 1 4.06 4.39 1.09 o
5 5 1 8.61 5.17 1.64 o
-6 6 1 8.95 2.13 3.01 o
-5 6 1 8.25 9.24 1.27 o
-4 6 1 67.45 66.21 2.43 o
-3 6 1 12.17 11.00 0.74 o
-2 6 1 380.81 379.25 3.79 o
-1 6 1 6.04 6.51 0.47 o
0 6 1 10.73 9.81 0.57 o
1 6 1 71.92 74.10 1.74 o
2 6 1 88.49 90.41 2.24 o
3 6 1 15.49 14.65 1.20 o
4 6 1 15.32 13.20 1.56 o
5 6 1 6.45 10.51 3.03 o
-5 7 1 1.68 3.09 0.92 o
-4 7 1 84.58 84.50 3.18 o
-3 7 1 0.09 0.61 0.52 o
-2 7 1 4.39 3.61 0.43 o
-1 7 1 8.26 10.74 0.62 o
0 7 1 4.48 4.64 0.45 o
1 7 1 32.04 28.18 1.18 o
2 7 1 276.09 285.89 5.03 o
3 7 1 20.55 21.98 1.77 o
4 7 1 0.02 0.74 1.16 o
-5 8 1 13.06 15.18 1.78 o
-4 8 1 32.45 30.15 1.98 o
-3 8 1 7.98 8.66 0.83 o
-2 8 1 2.23 1.78 0.53 o
-1 8 1 86.51 88.51 1.97 o
0 8 1 51.88 55.86 1.92 o
1 8 1 98.32 98.73 2.57 o
2 8 1 22.77 22.96 1.64 o
3 8 1 0.00 0.84 0.74 o
4 8 1 0.66 0.89 2.01 o
-4 9 1 13.03 13.88 1.55 o
-3 9 1 0.58 1.08 0.65 o
-2 9 1 0.99 2.08 0.74 o
-1 9 1 279.90 274.68 5.43 o
0 9 1 0.02 0.61 0.52 o
1 9 1 0.01 1.29 0.55 o
2 9 1 11.54 12.81 1.38 o
3 9 1 129.38 128.83 9.08 o
4 9 1 0.07 1.68 2.09 o
-4 10 1 3.61 5.04 2.09 o
-3 10 1 23.10 25.19 1.94 o
-2 10 1 7.07 6.02 1.01 o
-1 10 1 8.87 7.30 1.00 o
0 10 1 203.00 200.18 4.45 o
1 10 1 58.24 57.64 3.07 o
2 10 1 2.02 1.87 1.17 o
3 10 1 36.65 28.28 8.43 o
-3 11 1 9.85 8.98 1.58 o
-2 11 1 42.60 40.65 2.66 o
-1 11 1 0.25 0.45 0.96 o
0 11 1 2.23 3.83 1.27 o
1 11 1 26.84 25.63 2.31 o
2 11 1 0.34 1.23 1.23 o
3 11 1 0.29 0.45 4.48 o
-2 12 1 56.45 63.41 5.21 o
-1 12 1 31.76 31.06 2.42 o
0 12 1 25.78 28.47 2.76 o
1 12 1 42.03 42.96 3.44 o
-6 0 2 118.02 121.80 6.93 o
-4 0 2 17.12 14.72 1.09 o
-2 0 2 1123.53 1116.34 13.43 o
-6 1 2 0.01 0.71 0.75 o
-5 1 2 25.97 26.43 1.37 o
-4 1 2 190.31 192.48 2.71 o
-3 1 2 99.22 94.94 1.31 o
-2 1 2 206.50 224.91 2.40 o
-6 2 2 33.23 36.82 2.40 o
-5 2 2 77.37 76.10 2.75 o
-4 2 2 55.88 53.69 1.40 o
-3 2 2 23.78 21.63 0.76 o
-2 2 2 367.04 385.24 3.59 o
-1 2 2 834.44 837.85 24.57 o
-6 3 2 46.12 45.72 2.83 o
-5 3 2 0.80 2.28 0.82 o
-4 3 2 71.30 74.39 1.91 o
-3 3 2 100.83 90.06 1.67 o
-2 3 2 21.95 21.34 0.80 o
-1 3 2 641.48 629.82 6.41 o
0 3 2 99.66 104.92 6.74 o
1 3 2 1420.65 1456.22 19.67 o
2 3 2 251.47 250.10 7.50 o
3 3 2 6.19 4.72 1.14 o
-6 4 2 83.75 83.98 3.84 o
-5 4 2 5.89 5.69 0.87 o
-4 4 2 18.95 16.30 1.03 o
-3 4 2 39.68 40.27 1.37 o
-2 4 2 17.56 19.18 0.60 o
-1 4 2 30.17 31.19 1.05 o
0 4 2 26.48 26.32 1.45 o
1 4 2 116.31 118.66 3.28 o
2 4 2 0.05 0.13 0.49 o
3 4 2 0.00 1.78 0.74 o
-6 5 2 47.48 54.99 3.59 o
-5 5 2 1.83 1.41 0.76 o
-4 5 2 1.76 2.02 0.54 o
-2 5 2 0.49 0.51 0.33 o
-1 5 2 338.83 332.13 4.46 o
0 5 2 209.91 196.10 2.91 o
1 5 2 483.66 460.22 12.34 o
2 5 2 0.04 0.34 0.40 o
3 5 2 6.64 6.44 1.25 o
-6 6 2 7.14 8.26 2.79 o
-5 6 2 17.44 16.57 1.34 o
-4 6 2 13.71 15.34 1.25 o
-3 6 2 0.99 1.85 0.43 o
-2 6 2 197.66 205.67 3.17 o
-1 6 2 298.13 312.73 3.94 o
0 6 2 102.76 107.62 1.99 o
1 6 2 230.38 216.76 8.18 o
2 6 2 43.61 42.45 6.56 o
3 6 2 23.60 25.21 2.72 o
-5 7 2 4.29 3.82 1.00 o
-4 7 2 6.22 7.12 0.90 o
-3 7 2 0.94 1.53 0.54 o
-2 7 2 27.34 24.08 1.17 o
-1 7 2 36.13 36.31 1.36 o
0 7 2 208.61 210.69 3.38 o
1 7 2 199.65 203.78 3.73 o
2 7 2 0.26 1.26 0.69 o
3 7 2 13.82 14.87 2.29 o
-5 8 2 3.94 3.42 0.99 o
-4 8 2 1.54 2.06 0.82 o
-3 8 2 8.86 7.78 0.80 o
-2 8 2 129.88 130.17 3.08 o
-1 8 2 1.01 0.88 0.52 o
0 8 2 122.82 129.36 3.69 o
1 8 2 108.56 105.51 3.05 o
3 8 2 0.59 0.53 1.19 o
-4 9 2 14.65 13.16 1.42 o
-3 9 2 5.28 5.69 0.79 o
-2 9 2 33.78 34.26 1.87 o
-1 9 2 32.80 27.88 1.87 o
0 9 2 2.21 1.88 0.74 o
1 9 2 47.16 48.23 2.94 o
2 9 2 28.83 26.61 3.09 o
3 9 2 52.09 57.92 5.88 o
-4 10 2 7.56 8.25 1.89 o
-3 10 2 3.88 4.80 1.08 o
-2 10 2 49.03 44.12 2.79 o
-1 10 2 0.07 0.64 0.68 o
0 10 2 5.76 5.00 0.85 o
1 10 2 91.21 91.40 5.86 o
2 10 2 24.95 27.98 4.11 o
-3 11 2 38.76 42.53 4.66 o
-2 11 2 15.58 15.38 1.92 o
-1 11 2 25.89 25.33 2.51 o
0 11 2 15.08 12.89 3.31 o
1 11 2 96.69 96.86 6.40 o
2 11 2 139.66 142.95 9.50 o
-2 12 2 0.01 0.47 2.30 o
-1 12 2 2.56 2.49 1.32 o
1 12 2 0.03 2.54 2.77 o
-5 0 3 180.72 178.08 5.33 o
-3 0 3 36.89 36.28 1.60 o
-6 1 3 4.04 4.83 0.82 o
-5 1 3 33.06 34.12 1.68 o
-4 1 3 180.25 179.97 3.50 o
-3 1 3 403.31 425.90 3.46 o
-2 1 3 214.20 222.31 10.83 o
-6 2 3 11.17 9.95 1.46 o
-5 2 3 1.33 2.29 0.61 o
-4 2 3 118.18 115.80 2.71 o
-3 2 3 1.70 1.79 0.29 o
-2 2 3 2.73 1.87 0.91 o
-6 3 3 1.50 2.78 1.08 o
-5 3 3 41.81 41.67 2.02 o
-4 3 3 0.08 1.15 0.51 o
-3 3 3 519.71 503.60 5.27 o
-2 3 3 2.91 2.67 0.44 o
-6 4 3 3.14 2.47 1.02 o
-5 4 3 19.81 17.64 1.32 o
-4 4 3 99.84 94.74 2.75 o
-3 4 3 14.80 13.82 0.86 o
-2 4 3 28.02 25.13 1.06 o
-1 4 3 783.78 821.91 12.66 o
-6 5 3 54.91 58.65 3.70 o
-5 5 3 4.43 3.90 0.75 o
-4 5 3 51.38 46.39 1.93 o
-3 5 3 313.33 310.97 4.60 o
-1 5 3 512.40 491.19 7.01 o
0 5 3 136.72 138.99 9.45 o
-6 6 3 0.11 4.28 3.54 o
-5 6 3 4.12 5.16 1.00 o
-4 6 3 23.94 25.36 1.60 o
-3 6 3 21.38 22.44 1.23 o
-2 6 3 55.55 60.36 2.32 o
-1 6 3 2.11 1.83 0.42 o
0 6 3 144.32 145.54 3.70 o
1 6 3 12.60 14.67 2.86 o
-5 7 3 93.18 95.67 3.86 o
-4 7 3 47.49 44.78 2.44 o
-3 7 3 18.19 21.48 1.56 o
-2 7 3 1.84 2.19 0.62 o
-1 7 3 9.07 7.47 0.97 o
0 7 3 141.11 142.63 4.43 o
1 7 3 434.83 462.11 12.73 o
-5 8 3 47.28 51.39 3.36 o
-4 8 3 0.25 2.33 0.96 o
-3 8 3 15.54 17.05 1.44 o
-2 8 3 0.44 1.01 0.74 o
-1 8 3 19.78 15.99 2.36 o
0 8 3 0.52 0.35 0.97 o
1 8 3 53.76 55.23 3.94 o
-4 9 3 60.04 61.18 3.42 o
-3 9 3 93.77 91.38 3.87 o
-2 9 3 4.58 3.96 0.78 o
-1 9 3 3.79 3.00 1.18 o
0 9 3 4.93 3.76 1.29 o
1 9 3 0.01 0.52 1.11 o
-4 10 3 0.85 1.59 2.06 o
-2 10 3 7.79 4.88 1.47 o
-1 10 3 0.05 0.81 1.60 o
0 10 3 17.36 20.77 2.72 o
1 10 3 155.65 119.35 17.18 o
-2 11 3 1.14 0.18 1.42 o
-1 11 3 2.05 4.43 3.09 o
0 11 3 5.56 2.71 2.04 o
-1 12 3 5.32 6.50 3.40 o
-6 0 4 0.08 2.68 3.50 o
-4 0 4 161.18 169.32 16.55 o
-6 1 4 8.72 9.01 1.62 o
-5 1 4 81.32 82.75 3.76 o
-4 1 4 74.64 71.65 2.81 o
-6 2 4 3.99 2.67 1.27 o
-5 2 4 21.41 25.38 2.20 o
-4 2 4 29.94 31.02 1.94 o
-3 2 4 108.88 107.78 6.20 o
-6 3 4 23.04 19.58 2.52 o
-5 3 4 305.91 307.85 8.41 o
-4 3 4 44.38 47.80 2.40 o
-3 3 4 124.23 126.03 6.60 o
-6 4 4 16.03 14.91 2.64 o
-5 4 4 4.92 4.94 1.01 o
-4 4 4 9.28 10.41 1.39 o
-3 4 4 18.38 21.73 2.35 o
-6 5 4 74.98 74.12 6.05 o
-5 5 4 52.70 55.79 3.39 o
-4 5 4 3.64 2.71 1.04 o
-2 5 4 245.19 250.21 8.26 o
-6 6 4 0.13 2.78 3.73 o
-5 6 4 8.13 6.86 1.15 o
-4 6 4 301.71 264.51 23.33 o
-2 6 4 1.41 0.52 1.21 o
-5 7 4 24.14 9.64 5.07 o
-4 7 4 49.39 56.71 6.58 o
-3 7 4 33.25 37.29 3.88 o
-2 7 4 45.99 48.11 4.15 o
-5 8 4 0.32 0.27 1.53 o
-4 8 4 13.77 18.74 3.50 o
-3 8 4 10.02 8.61 1.74 o
-2 8 4 2.13 2.02 1.19 o
-4 9 4 5.94 3.38 2.12 o
-3 9 4 53.71 54.52 5.32 o
-2 9 4 95.13 94.72 6.63 o
-4 10 4 0.44 0.29 1.90 o
-3 10 4 17.01 14.80 4.79 o
-2 10 4 22.69 23.38 5.99 o
-5 0 5 4.69 1.49 2.20 o
-6 1 5 3.05 3.51 2.60 o
-5 1 5 0.63 1.31 1.60 o
-6 2 5 11.11 2.26 4.32 o
-5 2 5 0.05 0.96 1.22 o
-6 3 5 0.10 0.78 1.92 o
-5 3 5 0.41 0.27 2.65 o
-5 4 5 56.90 35.22 17.52 o
-5 5 5 3.47 5.81 3.93 o