#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105102.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_2105102_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 102.248
_cell_angle_gamma 90.000
_cell_length_a 4.7576
_cell_length_b 8.7046
_cell_length_c 9.7846
_exptl_crystal_F_000 224.00
_reflns_d_resolution_high 0.6910
_[local]_cod_data_source_file gp5049DL-serine3.7GPasup11.hkl
_[local]_cod_data_source_block DL-serine3.7GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
;
_shelx_refln_list_code 4
_shelx_f_calc_maximum 43.67
_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 0 689.74 709.64 5.08 o
4 0 0 573.63 585.10 12.56 o
6 0 0 36.64 32.20 6.15 o
2 1 0 147.58 160.80 1.44 o
3 1 0 26.21 26.89 0.74 o
4 1 0 2.26 1.46 0.47 o
5 1 0 20.40 23.58 1.92 o
6 1 0 69.78 59.62 6.60 o
0 2 0 257.90 237.78 2.93 o
1 2 0 1406.44 1364.07 12.87 o
3 2 0 67.08 69.85 1.33 o
4 2 0 26.40 26.18 1.26 o
5 2 0 36.82 43.20 2.54 o
6 2 0 18.40 15.05 2.66 o
1 3 0 1449.25 1390.61 14.06 o
2 3 0 1024.44 1053.52 8.47 o
3 3 0 384.15 388.87 4.48 o
4 3 0 6.15 6.23 0.64 o
5 3 0 51.18 50.78 2.56 o
6 3 0 12.34 9.99 2.05 o
0 4 0 1201.40 1157.08 14.97 o
1 4 0 12.24 12.71 0.51 o
2 4 0 208.78 201.17 2.96 o
3 4 0 18.60 18.26 0.84 o
5 4 0 1.05 1.37 0.74 o
1 5 0 1.40 1.39 0.22 o
2 5 0 4.48 4.57 0.36 o
3 5 0 1.07 0.83 0.45 o
4 5 0 54.05 58.48 2.26 o
5 5 0 1.65 2.27 0.98 o
2 6 0 5.75 5.83 0.55 o
3 6 0 19.60 21.34 1.16 o
4 6 0 40.58 38.51 2.20 o
5 6 0 48.11 41.10 6.73 o
1 7 0 4.70 5.07 1.12 o
2 7 0 3.94 3.75 0.57 o
3 7 0 43.14 37.51 1.74 o
4 7 0 7.72 5.73 1.02 o
0 8 0 583.72 566.55 9.38 o
1 8 0 7.29 8.03 0.63 o
2 8 0 28.71 32.02 1.47 o
3 8 0 59.23 58.36 2.33 o
4 8 0 13.38 12.75 1.48 o
5 8 0 4.73 8.72 3.53 o
1 9 0 105.84 111.22 2.90 o
3 9 0 31.08 33.70 1.88 o
4 9 0 0.01 1.84 1.02 o
0 10 0 25.25 24.55 1.73 o
1 10 0 11.70 12.36 0.98 o
2 10 0 6.31 5.19 1.02 o
1 11 0 0.01 1.74 1.40 o
2 11 0 112.24 124.72 4.40 o
3 11 0 1.86 5.14 2.71 o
0 12 0 18.53 22.80 3.42 o
1 12 0 55.58 53.72 3.00 o
2 12 0 3.39 1.46 2.19 o
-5 0 1 178.42 191.54 5.88 o
-3 0 1 64.69 58.77 1.30 o
-1 0 1 83.76 80.15 1.69 o
3 0 1 346.75 396.24 5.54 o
5 0 1 94.26 73.11 6.38 o
-6 1 1 6.66 5.55 1.21 o
-5 1 1 156.04 153.32 3.74 o
-4 1 1 173.95 179.93 2.82 o
-3 1 1 180.53 184.49 2.04 o
-2 1 1 195.02 188.66 1.50 o
2 1 1 1907.43 1961.60 27.28 o
3 1 1 537.62 532.52 5.56 o
5 1 1 10.75 9.89 1.99 o
-5 2 1 20.87 20.82 1.46 o
-4 2 1 250.21 262.80 3.30 o
-3 2 1 300.46 300.96 2.64 o
-2 2 1 608.90 593.76 4.31 o
-1 2 1 842.67 856.86 8.99 o
1 2 1 1461.27 1487.61 15.97 o
2 2 1 69.79 74.48 1.62 o
3 2 1 240.59 263.80 3.02 o
4 2 1 1.25 3.08 1.17 o
5 2 1 73.08 51.16 7.51 o
-6 3 1 1.69 3.06 1.03 o
-5 3 1 60.09 60.04 2.30 o
-4 3 1 0.31 0.90 0.38 o
-2 3 1 20.82 21.86 0.60 o
-1 3 1 480.35 420.37 3.78 o
0 3 1 1204.80 1333.39 8.31 o
1 3 1 0.00 0.14 0.17 o
2 3 1 218.20 227.65 3.01 o
3 3 1 50.92 50.29 1.52 o
4 3 1 28.00 26.05 1.68 o
5 3 1 3.45 3.50 1.18 o
-6 4 1 4.26 4.99 1.97 o
-5 4 1 5.04 5.98 0.85 o
-4 4 1 76.60 74.94 2.12 o
-3 4 1 42.02 39.04 1.18 o
-2 4 1 74.04 66.72 1.24 o
-1 4 1 620.20 617.05 5.74 o
0 4 1 340.00 339.44 7.11 o
1 4 1 162.65 155.05 2.28 o
2 4 1 10.38 11.24 0.50 o
3 4 1 84.26 80.91 2.03 o
4 4 1 39.52 34.53 4.50 o
-6 5 1 1.67 4.52 3.66 o
-5 5 1 36.30 37.15 1.97 o
-4 5 1 3.92 3.28 0.55 o
-2 5 1 100.17 94.25 1.58 o
-1 5 1 96.78 102.45 1.22 o
0 5 1 119.83 118.73 1.74 o
1 5 1 2.69 2.94 0.28 o
2 5 1 1.71 1.71 0.32 o
3 5 1 7.08 5.93 1.20 o
4 5 1 1.13 2.00 1.01 o
5 5 1 6.45 4.78 1.62 o
-6 6 1 5.85 4.10 2.83 o
-5 6 1 4.25 5.76 0.97 o
-4 6 1 88.78 84.41 2.71 o
-3 6 1 13.49 12.24 0.77 o
-2 6 1 430.91 425.38 3.84 o
-1 6 1 3.41 3.50 0.33 o
0 6 1 7.62 7.19 0.49 o
1 6 1 82.36 84.32 1.69 o
2 6 1 118.45 120.76 2.45 o
3 6 1 15.42 16.52 1.26 o
4 6 1 13.12 10.21 1.73 o
5 6 1 7.01 1.34 2.17 o
-5 7 1 2.45 2.36 1.00 o
-4 7 1 67.70 69.16 2.92 o
-3 7 1 0.28 0.60 0.49 o
-2 7 1 9.92 10.58 0.85 o
-1 7 1 2.65 2.64 0.37 o
0 7 1 6.54 7.09 0.57 o
1 7 1 27.57 24.40 1.05 o
2 7 1 260.18 262.09 4.59 o
3 7 1 15.91 18.59 1.60 o
4 7 1 0.29 2.91 1.50 o
-5 8 1 13.21 13.96 1.77 o
-4 8 1 28.16 27.51 1.97 o
-3 8 1 4.86 5.46 0.85 o
-1 8 1 81.20 81.62 1.83 o
0 8 1 31.47 33.21 1.25 o
1 8 1 94.13 91.22 2.29 o
2 8 1 18.74 19.90 1.51 o
3 8 1 0.00 0.98 0.83 o
4 8 1 0.45 0.32 1.85 o
-4 9 1 18.67 19.17 1.62 o
-3 9 1 0.22 1.14 0.76 o
-2 9 1 1.04 1.35 0.59 o
-1 9 1 317.75 316.26 5.14 o
0 9 1 0.06 0.68 0.44 o
2 9 1 12.30 14.03 1.34 o
3 9 1 164.01 174.60 5.12 o
4 9 1 0.64 0.47 1.91 o
-4 10 1 2.21 6.30 5.50 o
-3 10 1 22.13 24.07 1.97 o
-2 10 1 14.11 12.54 1.28 o
-1 10 1 8.37 7.42 0.89 o
0 10 1 193.31 201.00 3.78 o
1 10 1 44.47 45.77 2.40 o
2 10 1 2.33 2.29 1.14 o
3 10 1 25.41 26.75 2.93 o
-3 11 1 8.34 3.64 3.53 o
-2 11 1 28.30 28.25 2.05 o
-1 11 1 0.19 1.11 0.85 o
0 11 1 2.60 3.07 0.91 o
1 11 1 22.63 19.94 1.88 o
3 11 1 0.65 0.28 2.77 o
-2 12 1 65.90 77.01 7.35 o
-1 12 1 34.89 32.01 2.43 o
0 12 1 22.18 22.50 2.23 o
1 12 1 50.82 49.02 3.88 o
-6 0 2 133.73 126.72 7.78 o
-4 0 2 8.47 6.90 0.89 o
-2 0 2 1123.62 1060.48 27.47 o
-6 1 2 0.26 1.58 1.00 o
-5 1 2 32.58 35.58 1.80 o
-4 1 2 217.81 228.33 3.15 o
-3 1 2 66.78 64.57 1.04 o
-2 1 2 219.08 248.30 2.63 o
-6 2 2 40.96 41.70 2.75 o
-5 2 2 64.18 63.19 2.57 o
-4 2 2 30.20 29.69 1.11 o
-3 2 2 10.78 9.62 0.47 o
-2 2 2 406.35 429.05 5.95 o
-1 2 2 785.26 837.67 11.06 o
-6 3 2 34.82 38.02 2.77 o
-5 3 2 0.79 1.74 0.64 o
-4 3 2 66.33 65.24 1.72 o
-3 3 2 114.22 98.30 1.92 o
-2 3 2 11.82 11.50 0.60 o
-1 3 2 557.56 550.69 5.55 o
0 3 2 86.92 90.41 5.47 o
1 3 2 1488.11 1514.96 25.16 o
2 3 2 210.73 181.42 14.85 o
3 3 2 6.80 5.00 1.21 o
-6 4 2 102.00 104.28 4.60 o
-5 4 2 5.19 4.50 0.90 o
-4 4 2 25.72 24.77 1.22 o
-3 4 2 45.67 46.76 1.38 o
-2 4 2 24.84 26.17 0.70 o
-1 4 2 31.64 35.13 1.12 o
0 4 2 27.57 26.42 1.66 o
1 4 2 126.38 133.14 3.09 o
2 4 2 0.89 1.07 0.54 o
3 4 2 1.65 3.63 1.11 o
-6 5 2 35.23 43.47 3.71 o
-5 5 2 0.02 1.12 0.78 o
-4 5 2 1.31 1.62 0.53 o
-2 5 2 0.63 0.32 0.34 o
-1 5 2 350.01 336.54 5.42 o
0 5 2 229.91 216.87 5.16 o
1 5 2 516.77 498.18 12.61 o
2 5 2 3.84 5.22 0.66 o
3 5 2 7.48 7.46 1.50 o
-6 6 2 12.44 9.91 2.90 o
-5 6 2 10.59 12.60 1.26 o
-4 6 2 17.11 17.62 1.24 o
-3 6 2 0.04 0.19 0.41 o
-2 6 2 166.71 187.40 6.51 o
-1 6 2 313.55 339.07 5.83 o
0 6 2 96.85 96.25 1.87 o
1 6 2 227.08 230.83 3.33 o
2 6 2 37.32 40.16 3.07 o
3 6 2 26.55 31.08 2.79 o
-5 7 2 2.69 1.69 1.04 o
-4 7 2 3.65 4.83 0.96 o
-3 7 2 1.49 1.73 0.49 o
-2 7 2 35.65 34.87 1.51 o
-1 7 2 37.70 38.16 1.42 o
0 7 2 211.78 216.53 3.57 o
1 7 2 237.75 238.75 3.72 o
2 7 2 0.01 1.25 0.76 o
3 7 2 12.10 12.57 1.87 o
-5 8 2 2.19 1.88 1.05 o
-4 8 2 3.80 2.93 0.96 o
-3 8 2 14.36 12.26 1.05 o
-2 8 2 140.42 136.34 3.13 o
-1 8 2 0.62 0.97 0.47 o
0 8 2 117.68 121.59 3.40 o
1 8 2 102.41 108.76 3.06 o
2 8 2 101.99 103.54 9.45 o
3 8 2 1.63 0.98 1.09 o
-4 9 2 22.60 23.65 1.92 o
-2 9 2 46.52 42.97 2.15 o
-1 9 2 22.98 21.30 1.49 o
0 9 2 2.95 2.96 0.71 o
1 9 2 49.21 49.08 2.58 o
2 9 2 19.63 17.86 2.76 o
3 9 2 42.25 27.18 7.83 o
-4 10 2 7.93 12.64 4.41 o
-3 10 2 11.00 10.15 1.39 o
-2 10 2 46.63 43.85 2.47 o
-1 10 2 0.61 0.70 0.70 o
1 10 2 103.10 98.49 7.45 o
2 10 2 32.13 34.51 4.16 o
-3 11 2 37.26 43.91 8.16 o
-2 11 2 21.59 19.20 1.88 o
-1 11 2 26.68 28.80 2.43 o
0 11 2 16.65 15.25 2.08 o
1 11 2 116.49 123.76 6.40 o
2 11 2 110.57 100.90 23.27 o
-2 12 2 1.80 2.16 2.53 o
-1 12 2 1.18 2.37 1.33 o
1 12 2 0.00 0.28 2.76 o
-5 0 3 162.36 166.67 6.25 o
-3 0 3 23.58 22.41 1.21 o
-6 1 3 2.75 3.85 1.11 o
-5 1 3 24.38 24.59 1.58 o
-4 1 3 227.38 224.52 5.41 o
-3 1 3 425.85 433.35 4.17 o
-6 2 3 7.90 5.63 1.11 o
-5 2 3 3.91 5.38 0.86 o
-4 2 3 149.14 154.60 3.16 o
-3 2 3 3.23 4.22 0.46 o
-2 2 3 0.26 0.98 0.74 o
-6 3 3 2.54 2.91 1.16 o
-5 3 3 46.39 46.35 2.15 o
-4 3 3 4.55 3.63 0.61 o
-3 3 3 516.96 488.73 6.52 o
-2 3 3 6.98 7.29 0.78 o
-6 4 3 6.23 6.08 1.33 o
-5 4 3 23.44 22.72 1.64 o
-4 4 3 111.79 105.59 2.65 o
-3 4 3 3.42 3.47 0.43 o
-2 4 3 25.53 23.60 1.19 o
-1 4 3 781.30 808.92 46.50 o
-6 5 3 57.90 59.82 4.24 o
-5 5 3 4.87 4.02 0.89 o
-4 5 3 37.19 38.49 1.68 o
-3 5 3 317.88 311.39 4.40 o
-1 5 3 536.14 524.77 12.19 o
0 5 3 86.03 88.11 7.13 o
-6 6 3 0.10 2.95 3.04 o
-5 6 3 5.38 7.04 1.16 o
-4 6 3 28.84 28.74 1.72 o
-3 6 3 19.52 18.51 1.11 o
-2 6 3 50.00 47.73 2.01 o
-1 6 3 0.76 0.55 0.37 o
0 6 3 167.60 165.97 5.01 o
-5 7 3 79.48 79.02 3.70 o
-4 7 3 64.87 64.32 3.02 o
-3 7 3 23.34 26.20 1.57 o
-2 7 3 2.49 2.49 0.65 o
-1 7 3 9.00 9.07 0.76 o
0 7 3 124.05 123.19 4.42 o
1 7 3 373.34 385.50 11.23 o
-5 8 3 53.77 58.66 3.58 o
-4 8 3 0.02 0.68 1.08 o
-3 8 3 16.65 17.29 1.55 o
-2 8 3 0.57 1.82 0.74 o
-1 8 3 16.59 16.98 1.23 o
0 8 3 0.33 0.54 0.85 o
1 8 3 71.14 68.23 7.68 o
-4 9 3 57.54 58.82 3.70 o
-3 9 3 98.26 96.02 4.03 o
-2 9 3 1.87 1.52 0.79 o
-1 9 3 2.69 2.05 0.88 o
0 9 3 2.54 3.89 1.07 o
1 9 3 0.29 0.48 1.08 o
-3 10 3 37.12 29.99 2.68 o
-2 10 3 8.03 5.71 1.34 o
-1 10 3 0.58 1.07 2.29 o
0 10 3 22.15 23.19 2.66 o
-2 11 3 1.71 1.27 2.11 o
-1 11 3 1.35 1.38 1.67 o
-6 0 4 0.12 2.44 2.58 o
-4 0 4 156.03 168.81 7.89 o
-6 1 4 12.97 13.94 2.26 o
-5 1 4 86.29 86.10 4.57 o
-4 1 4 48.64 48.50 3.57 o
-6 2 4 4.66 2.79 1.78 o
-5 2 4 40.43 48.02 3.09 o
-4 2 4 34.85 34.46 2.09 o
-6 3 4 20.91 20.20 3.50 o
-5 3 4 291.24 291.53 8.81 o
-4 3 4 36.13 42.50 2.45 o
-3 3 4 112.54 109.53 4.96 o
-6 4 4 13.26 17.94 3.09 o
-5 4 4 8.28 10.08 1.83 o
-4 4 4 7.49 7.50 1.28 o
-3 4 4 9.50 8.24 1.53 o
-6 5 4 83.77 77.17 12.43 o
-5 5 4 65.21 67.65 3.97 o
-4 5 4 0.10 0.71 0.97 o
-3 5 4 33.60 28.21 4.39 o
-6 6 4 0.36 0.49 2.82 o
-5 6 4 7.69 10.02 1.55 o
-4 6 4 266.60 244.87 7.61 o
-2 6 4 0.03 0.18 1.26 o
-5 7 4 41.43 26.67 6.17 o
-4 7 4 49.74 40.74 4.39 o
-3 7 4 41.40 42.73 4.50 o
-2 7 4 33.97 34.66 3.85 o
-5 8 4 2.49 0.39 3.95 o
-4 8 4 11.55 18.41 5.10 o
-3 8 4 7.96 8.43 2.49 o
-4 9 4 10.46 12.88 4.52 o
-3 9 4 41.69 38.62 6.92 o
-2 9 4 78.46 75.39 7.89 o
-3 10 4 20.96 23.28 6.54 o