#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100240.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_2100240_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                   8.3266(13)
_cell_length_b                   8.665(3)
_cell_length_c                   5.4851(8)
_[local]_cod_data_source_file    ws5017ser141sup5.hkl
_[local]_cod_data_source_block   ser141
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 53.70 69.59 2.60 o
4 0 0 365.83 398.71 7.90 o
6 0 0 48.44 42.70 2.21 o
8 0 0 1.23 2.02 1.28 o
2 1 0 987.18 1020.56 10.18 o
3 1 0 19.01 18.56 0.93 o
4 1 0 6.86 5.60 1.18 o
5 1 0 28.90 23.61 1.12 o
6 1 0 51.54 69.71 1.57 o
7 1 0 0.68 0.37 0.72 o
8 1 0 11.90 13.67 2.28 o
9 1 0 1.44 0.35 1.35 o
4 2 0 15.75 11.68 4.30 o
5 2 0 46.77 46.03 1.68 o
6 2 0 12.91 24.37 1.06 o
7 2 0 0.97 4.70 0.83 o
8 2 0 1.85 0.09 1.46 o
9 2 0 17.30 14.59 3.01 o
1 0 1 6.02 0.07 0.93 x
2 0 1 286.82 256.51 3.82 o
3 0 1 90.29 82.35 1.55 o
4 0 1 4.87 4.66 0.60 o
5 0 1 3.23 4.41 0.96 o
6 0 1 9.37 13.71 1.16 o
7 0 1 49.82 48.39 1.80 o
8 0 1 38.62 38.02 2.15 o
9 0 1 25.94 26.39 2.31 o
0 1 1 188.40 196.94 5.35 o
1 1 1 39.51 55.81 1.25 o
2 1 1 59.18 60.88 1.00 o
3 1 1 2.18 3.95 0.42 o
4 1 1 17.63 20.95 0.75 o
5 1 1 13.70 17.63 0.69 o
6 1 1 59.29 59.72 1.52 o
7 1 1 20.17 21.47 1.05 o
8 1 1 9.02 10.06 2.06 o
9 1 1 21.35 21.95 1.62 o
4 2 1 67.85 64.11 3.70 o
5 2 1 2.42 4.57 0.72 o
6 2 1 62.68 72.68 1.93 o
7 2 1 14.20 14.69 1.15 o
8 2 1 2.74 3.82 1.45 o
0 0 2 618.26 546.80 9.97 o
1 0 2 1.82 1.14 0.46 o
2 0 2 0.44 0.37 0.45 o
3 0 2 59.65 55.11 0.95 o
4 0 2 44.50 46.36 0.96 o
5 0 2 62.53 55.08 1.24 o
6 0 2 9.97 7.86 1.35 o
7 0 2 8.79 9.51 2.02 o
8 0 2 1.99 0.05 2.27 o
0 1 2 631.61 637.82 9.81 o
1 1 2 312.39 285.99 3.68 o
2 1 2 146.41 156.99 1.65 o
3 1 2 286.81 272.55 2.79 o
4 1 2 39.79 43.52 0.72 o
5 1 2 5.16 7.42 0.61 o
6 1 2 44.25 50.97 1.22 o
7 1 2 1.41 1.06 1.71 o
8 1 2 1.07 0.98 0.93 o
3 2 2 77.87 72.01 2.50 o
4 2 2 50.79 54.68 1.26 o
5 2 2 26.26 25.54 0.91 o
6 2 2 14.11 19.24 1.02 o
7 2 2 11.90 14.90 1.15 o
8 2 2 9.50 11.03 1.60 o
1 0 3 96.47 75.00 2.13 o
2 0 3 48.17 40.44 0.99 o
3 0 3 20.91 15.61 0.78 o
4 0 3 18.21 16.47 1.12 o
5 0 3 1.76 4.39 1.07 o
6 0 3 2.42 2.26 1.88 o
7 0 3 13.58 11.84 3.19 o
8 0 3 17.93 17.98 3.12 o
0 1 3 14.44 17.38 1.93 o
1 1 3 2.10 1.81 0.48 o
2 1 3 42.86 45.90 0.82 o
3 1 3 24.76 23.26 0.64 o
4 1 3 35.25 29.91 1.04 o
5 1 3 28.01 24.07 1.26 o
6 1 3 67.64 68.13 2.10 o
7 1 3 1.57 0.02 1.38 o
8 1 3 3.05 5.17 2.11 o
0 2 3 30.74 27.86 1.56 o
1 2 3 28.09 27.68 0.93 o
2 2 3 1.00 1.55 0.68 o
3 2 3 78.59 82.68 2.11 o
4 2 3 3.84 1.36 0.83 o
5 2 3 6.39 9.82 1.61 o
6 2 3 6.33 12.33 2.77 o
7 2 3 16.94 19.45 4.00 o
0 0 4 46.84 41.55 2.01 o
1 0 4 167.70 151.91 2.66 o
2 0 4 21.79 17.15 1.22 o
3 0 4 58.70 59.93 2.05 o
4 0 4 20.62 9.97 4.26 o
5 0 4 2.22 5.48 1.76 o
0 1 4 1.55 0.98 0.91 o
1 1 4 13.35 11.74 0.76 o
2 1 4 20.44 17.24 0.88 o
3 1 4 58.11 55.72 1.87 o
4 1 4 40.07 30.91 1.59 o
5 1 4 6.60 4.56 1.49 o
0 2 4 0.92 0.18 0.92 o
1 2 4 7.21 5.86 0.76 o
2 2 4 23.92 20.73 1.08 o
3 2 4 5.32 10.34 0.67 o
4 2 4 16.21 15.98 1.14 o
5 2 4 3.49 8.00 0.92 o
1 0 5 0.82 0.38 0.84 o
2 0 5 27.34 22.43 1.69 o
3 0 5 20.79 15.84 1.83 o
4 0 5 4.71 3.47 2.41 o
5 0 5 9.11 8.40 2.69 o
0 1 5 44.55 40.17 1.88 o
1 1 5 13.65 12.75 1.18 o
2 1 5 28.94 24.03 1.19 o
3 1 5 5.70 2.84 1.78 o
4 1 5 2.60 3.97 1.89 o
5 1 5 3.40 1.90 2.39 o
0 2 5 32.12 27.34 1.81 o
1 2 5 6.39 5.49 1.20 o
2 2 5 5.04 4.71 1.22 o
3 2 5 0.88 0.73 0.94 o
4 2 5 1.66 3.28 1.48 o
0 0 6 1.15 1.42 1.26 o
1 0 6 7.36 6.93 1.96 o
0 1 6 0.98 0.26 1.03 o
1 1 6 6.31 7.55 1.64 o
0 2 6 3.36 4.14 3.69 o