#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100237.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_2100237_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                   8.5213(13)
_cell_length_b                   9.172(2)
_cell_length_c                   5.5847(8)
_[local]_cod_data_source_file    ws5017ser103sup2.hkl
_[local]_cod_data_source_block   ser103
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 0 109.78 131.01 4.56 o
4 0 0 264.64 314.88 11.80 o
6 0 0 71.81 78.10 6.00 o
8 0 0 1.51 0.05 1.66 o
2 1 0 940.50 1028.24 21.00 o
3 1 0 16.59 16.14 1.19 o
5 1 0 23.30 21.21 1.42 o
6 1 0 45.14 75.96 3.11 o
7 1 0 2.31 0.86 2.67 o
8 1 0 15.36 16.53 2.58 o
9 1 0 2.50 0.04 2.93 o
4 2 0 20.99 21.94 4.05 o
5 2 0 51.18 45.79 2.34 o
6 2 0 7.33 16.69 1.43 o
7 2 0 2.31 1.89 2.57 o
8 2 0 450.89 0.36 51.19 x
9 2 0 7.93 8.70 3.30 o
1 0 1 3.57 0.61 0.91 o
2 0 1 278.67 258.71 3.41 o
3 0 1 79.18 76.93 1.53 o
4 0 1 4.25 2.24 0.91 o
5 0 1 1.99 6.65 1.38 o
6 0 1 2.03 3.13 1.67 o
7 0 1 39.14 37.40 2.52 o
8 0 1 26.89 37.78 2.68 o
9 0 1 3.61 6.24 2.36 o
0 1 1 291.94 290.56 7.59 o
1 1 1 37.75 46.11 1.75 o
2 1 1 57.50 64.43 1.19 o
3 1 1 2.09 6.73 0.56 o
4 1 1 15.26 16.36 0.87 o
5 1 1 7.98 12.33 0.86 o
6 1 1 47.36 46.41 1.50 o
7 1 1 6.66 7.48 1.42 o
8 1 1 3.09 8.05 1.72 o
9 1 1 17.85 24.93 2.42 o
3 2 1 0.99 33.64 0.93 x
4 2 1 135.02 44.10 5.56 x
5 2 1 2.05 4.12 0.96 o
6 2 1 55.54 63.73 1.62 o
7 2 1 11.17 10.33 1.31 o
8 2 1 3.26 3.69 2.21 o
9 2 1 3.75 2.71 2.50 o
0 0 2 598.03 511.73 14.48 o
1 0 2 0.32 0.46 0.35 o
2 0 2 0.95 0.00 1.05 o
3 0 2 73.08 67.25 1.24 o
4 0 2 36.11 41.55 0.90 o
5 0 2 52.97 51.67 1.43 o
6 0 2 2.37 4.31 1.43 o
7 0 2 1.34 1.71 1.22 o
8 0 2 2.28 0.44 1.95 o
0 1 2 607.90 581.86 12.72 o
1 1 2 292.88 254.44 3.59 o
2 1 2 182.93 190.79 2.23 o
3 1 2 227.68 214.32 2.53 o
4 1 2 25.69 32.55 0.82 o
5 1 2 10.58 11.86 0.66 o
6 1 2 49.58 60.13 1.85 o
7 1 2 1.47 1.52 1.33 o
8 1 2 1.10 0.12 1.08 o
0 2 2 347.10 296.93 13.50 o
1 2 2 84.09 94.65 4.46 o
2 2 2 152.27 124.28 8.49 o
3 2 2 194.40 93.05 4.14 x
4 2 2 53.92 57.19 1.62 o
5 2 2 37.31 35.43 1.57 o
6 2 2 9.02 13.92 1.28 o
7 2 2 10.52 15.99 1.51 o
8 2 2 16.45 15.81 3.04 o
6 3 2 0.71 2.60 0.88 o
7 3 2 0.39 1.03 0.53 o
1 0 3 93.02 70.99 2.24 o
2 0 3 49.11 43.45 1.29 o
3 0 3 26.41 20.67 1.29 o
4 0 3 5.59 4.59 1.16 o
5 0 3 1.06 1.14 1.29 o
6 0 3 9.09 5.83 2.75 o
7 0 3 10.55 6.26 4.14 o
8 0 3 14.65 19.59 4.48 o
0 1 3 27.85 23.54 5.03 o
1 1 3 0.75 0.36 0.79 o
2 1 3 33.23 33.26 0.84 o
3 1 3 28.00 25.68 0.83 o
4 1 3 32.34 28.67 1.10 o
5 1 3 28.22 25.06 1.58 o
6 1 3 41.96 40.43 3.72 o
7 1 3 1.61 0.09 1.67 o
8 1 3 4.19 5.12 2.80 o
0 2 3 66.83 63.26 3.04 o
1 2 3 38.98 37.55 1.29 o
2 2 3 10.24 10.80 1.07 o
3 2 3 73.53 73.46 1.74 o
5 2 3 5.07 6.04 1.25 o
6 2 3 17.13 15.56 3.07 o
7 2 3 2.84 9.76 2.63 o
8 2 3 3.98 3.67 3.53 o
0 0 4 42.72 37.13 3.03 o
1 0 4 133.81 117.05 3.65 o
2 0 4 2.26 3.15 1.81 o
3 0 4 67.56 70.89 2.95 o
4 0 4 23.03 16.25 3.35 o
5 0 4 2.40 3.22 2.73 o
0 1 4 0.96 1.17 0.95 o
1 1 4 10.38 9.51 1.02 o
2 1 4 23.25 19.31 1.20 o
3 1 4 44.95 42.59 1.51 o
4 1 4 26.58 16.99 2.10 o
5 1 4 3.75 2.27 2.43 o
7 1 4 19.02 8.64 4.29 o
0 2 4 0.80 0.79 0.83 o
1 2 4 5.12 6.55 1.06 o
2 2 4 20.76 14.15 1.19 o
3 2 4 2.19 4.64 1.08 o
4 2 4 23.43 20.27 2.86 o
3 3 4 2.60 4.13 2.17 o
1 0 5 1.08 0.15 1.14 o
2 0 5 29.27 21.23 3.30 o
3 0 5 18.00 15.77 2.62 o
4 0 5 3.62 3.80 3.25 o
5 0 5 6.60 7.98 4.03 o
0 1 5 56.31 41.95 3.29 o
1 1 5 13.99 11.28 1.92 o
2 1 5 25.15 15.36 1.99 o
3 1 5 8.11 6.94 2.68 o
4 1 5 4.57 1.21 2.79 o
5 1 5 2.80 1.26 2.70 o
0 2 5 36.70 24.87 4.23 o
1 2 5 1.70 2.16 1.57 o
2 2 5 11.40 7.40 1.74 o
3 2 5 1.56 2.33 1.46 o
4 2 5 9.65 4.34 5.41 o
0 3 5 34.42 22.10 6.73 o
1 3 5 2.57 2.30 1.46 o
2 3 5 8.36 11.92 4.59 o
3 3 5 10.20 10.10 4.18 o
0 0 6 2.23 0.37 2.43 o
1 0 6 10.22 3.31 4.08 o
2 0 6 1.73 1.59 1.77 o
0 1 6 2.42 0.06 2.43 o
1 1 6 4.67 6.08 2.43 o
2 1 6 6.14 4.38 2.62 o
0 2 6 4.10 0.94 3.57 o
1 2 6 3.70 0.67 2.82 o