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#$Date: 2016-04-02 22:57:41 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180870 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/02/2100239.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_2100239_Fobs
loop_
_publ_author_name
'Moggach, Stephen A.'
'Allan, David R.'
'Morrison, Carole A.'
'Parsons, Simon'
'Sawyer, Lindsay'
_publ_section_title
;
 Effect of pressure on the crystal structure of
 <small>L</small>-serine-I and the crystal structure of
 <small>L</small>-serine-II at 5.4GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              58
_journal_page_last               68
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             04-07-16
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3702(10)
_cell_length_b                   8.7699(19)
_cell_length_c                   5.5103(6)
_cod_data_source_file            ws5017ser129sup4.hkl
_cod_data_source_block           ser129
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
2 0 0 65.21 77.15 2.44 o
4 0 0 333.61 367.83 13.85 o
6 0 0 50.19 47.82 6.16 o
8 0 0 2.98 1.82 3.46 o
2 1 0 963.57 1000.10 25.15 o
3 1 0 17.76 18.04 1.09 o
4 1 0 8.28 6.72 1.76 o
5 1 0 29.70 25.89 1.47 o
6 1 0 55.15 72.14 2.10 o
7 1 0 3.00 0.01 2.06 o
8 1 0 12.01 13.69 3.08 o
9 1 0 1.54 0.22 1.62 o
4 2 0 22.68 15.70 3.75 o
5 2 0 50.37 48.15 3.08 o
6 2 0 15.88 25.65 1.49 o
7 2 0 2.57 3.70 1.55 o
8 2 0 4.09 0.00 4.69 o
9 2 0 13.68 12.95 3.63 o
1 0 1 2.35 0.25 1.11 o
2 0 1 287.13 254.10 3.11 o
3 0 1 90.51 84.46 1.54 o
4 0 1 6.20 4.76 0.99 o
5 0 1 3.58 5.94 1.23 o
6 0 1 7.45 11.60 1.58 o
7 0 1 49.85 45.29 2.45 o
8 0 1 35.21 42.15 2.93 o
9 0 1 23.54 24.77 3.12 o
0 1 1 198.61 223.90 7.20 o
1 1 1 42.80 54.49 1.51 o
2 1 1 59.07 58.06 0.99 o
3 1 1 0.72 3.80 0.44 o
4 1 1 17.78 19.85 0.77 o
5 1 1 12.97 17.47 0.87 o
6 1 1 58.72 60.74 1.52 o
7 1 1 20.89 18.63 1.43 o
8 1 1 9.60 11.02 2.21 o
9 1 1 22.05 24.59 2.21 o
4 2 1 64.34 62.34 4.35 o
5 2 1 2.22 4.28 0.86 o
6 2 1 72.24 76.74 2.01 o
7 2 1 13.24 13.75 1.63 o
8 2 1 4.38 4.33 2.55 o
9 2 1 16.14 9.30 4.08 o
0 0 2 571.02 527.36 10.71 o
1 0 2 1.67 1.50 0.69 o
2 0 2 1.01 0.05 1.12 o
3 0 2 62.58 59.23 1.06 o
4 0 2 42.11 41.75 1.08 o
5 0 2 61.70 58.93 1.43 o
6 0 2 7.95 9.74 1.68 o
7 0 2 4.71 6.94 1.87 o
8 0 2 2.22 0.02 2.57 o
0 1 2 653.18 641.95 11.25 o
1 1 2 320.83 283.82 3.47 o
2 1 2 157.81 171.70 1.76 o
3 1 2 273.34 269.05 2.64 o
4 1 2 36.87 42.46 0.71 o
5 1 2 6.94 8.03 0.67 o
6 1 2 47.29 54.10 1.90 o
7 1 2 1.61 1.02 1.24 o
8 1 2 1.45 0.36 1.20 o
2 2 2 123.22 115.59 3.64 o
3 2 2 96.68 80.39 5.37 o
4 2 2 53.40 57.10 1.38 o
5 2 2 29.75 29.50 1.07 o
6 2 2 15.88 19.89 1.31 o
7 2 2 12.22 16.13 1.98 o
8 2 2 14.81 13.32 3.12 o
7 3 2 0.53 1.53 0.70 o
1 0 3 94.93 78.25 2.75 o
2 0 3 46.96 40.46 1.15 o
3 0 3 22.02 18.59 0.97 o
4 0 3 16.28 14.23 1.39 o
5 0 3 1.51 3.59 1.09 o
6 0 3 5.57 3.05 3.41 o
7 0 3 12.18 11.97 3.88 o
8 0 3 19.41 20.87 3.94 o
0 1 3 16.10 18.54 3.28 o
1 1 3 0.84 1.38 0.49 o
2 1 3 41.78 45.32 0.83 o
3 1 3 26.28 24.57 0.74 o
4 1 3 33.16 29.85 1.01 o
5 1 3 29.74 26.83 1.69 o
6 1 3 63.97 66.38 2.63 o
7 1 3 2.62 0.03 2.04 o
8 1 3 3.33 5.43 2.23 o
0 2 3 43.41 38.15 2.03 o
1 2 3 32.29 30.30 1.11 o
2 2 3 0.83 1.99 0.66 o
3 2 3 83.29 84.38 2.06 o
4 2 3 21.26 2.82 1.76 x
5 2 3 8.02 9.15 1.07 o
6 2 3 11.43 13.38 2.02 o
7 2 3 18.48 18.28 2.32 o
0 0 4 46.34 45.42 2.75 o
1 0 4 170.91 155.14 3.33 o
2 0 4 14.13 11.59 2.40 o
3 0 4 62.28 64.39 2.66 o
5 0 4 2.88 5.18 2.21 o
0 1 4 1.05 1.29 0.89 o
1 1 4 11.24 10.64 0.88 o
2 1 4 21.66 18.75 1.04 o
3 1 4 56.20 56.96 1.77 o
4 1 4 34.18 28.38 2.05 o
5 1 4 1.12 3.65 1.12 o
0 2 4 0.93 0.29 0.88 o
1 2 4 4.95 6.13 1.02 o
2 2 4 21.78 20.43 1.24 o
3 2 4 6.06 10.35 1.16 o
4 2 4 34.98 17.60 10.81 o
5 2 4 4.06 9.48 1.81 o
3 3 4 5.84 7.86 3.22 o
1 0 5 2.62 0.20 2.94 o
2 0 5 31.09 24.71 2.53 o
3 0 5 22.49 17.16 2.47 o
4 0 5 4.36 3.61 2.88 o
5 0 5 7.71 8.39 3.59 o
0 1 5 51.88 44.92 3.20 o
1 1 5 14.73 13.46 1.61 o
2 1 5 31.47 23.14 1.88 o
3 1 5 7.01 3.46 1.92 o
4 1 5 2.92 3.24 2.33 o
5 1 5 2.60 1.77 2.32 o
0 2 5 37.24 28.99 3.67 o
1 2 5 8.56 4.39 3.09 o
2 2 5 7.35 5.73 2.18 o
3 2 5 2.43 0.90 2.92 o
4 2 5 6.23 3.77 5.65 o
3 3 5 17.52 12.78 4.00 o
0 0 6 3.20 1.33 2.91 o
1 0 6 5.52 6.43 3.01 o
0 1 6 4.05 0.22 2.77 o
1 1 6 10.67 8.31 2.25 o
0 2 6 3.58 3.43 3.86 o