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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/2/10/02/2100238.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_2100238_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                   8.4365(10)
_cell_length_b                   8.9506(19)
_cell_length_c                   5.5512(6)
_cod_data_source_file            ws5017ser114sup3.hkl
_cod_data_source_block           ser114
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 73.73 91.56 5.51 o
4 0 0 305.17 334.09 8.34 o
6 0 0 56.86 55.01 3.05 o
8 0 0 2.47 0.62 2.91 o
2 1 0 979.49 1000.81 14.12 o
3 1 0 16.90 15.60 1.33 o
4 1 0 24.63 7.69 6.03 o
5 1 0 26.12 23.13 1.70 o
6 1 0 50.00 70.85 2.07 o
7 1 0 1.88 0.17 1.53 o
8 1 0 13.35 13.59 2.36 o
9 1 0 2.10 0.14 1.94 o
4 2 0 25.68 18.84 2.88 o
5 2 0 50.69 47.17 1.86 o
6 2 0 10.47 23.53 2.11 o
7 2 0 1.93 2.06 1.70 o
8 2 0 3.23 0.17 2.53 o
9 2 0 16.46 10.94 2.96 o
1 0 1 8.40 0.43 0.72 o
2 0 1 276.10 246.82 3.35 o
3 0 1 83.22 78.19 1.46 o
4 0 1 3.93 3.85 0.65 o
5 0 1 2.12 6.60 1.12 o
6 0 1 5.40 7.22 1.50 o
7 0 1 47.36 41.31 2.52 o
8 0 1 34.67 40.28 2.80 o
9 0 1 17.41 16.76 2.76 o
0 1 1 235.91 248.50 7.25 o
1 1 1 38.59 50.85 1.35 o
2 1 1 55.93 55.70 0.92 o
3 1 1 0.49 3.85 0.36 o
4 1 1 15.82 18.11 0.79 o
5 1 1 9.99 14.57 0.97 o
6 1 1 49.15 54.19 1.90 o
7 1 1 13.15 12.31 1.34 o
8 1 1 8.50 9.35 2.23 o
9 1 1 23.26 25.40 2.07 o
5 2 1 2.43 4.09 0.90 o
6 2 1 57.08 69.29 1.76 o
7 2 1 12.91 12.99 1.26 o
8 2 1 6.44 4.78 1.57 o
9 2 1 34.89 6.53 9.83 x
0 0 2 528.22 501.61 10.96 o
1 0 2 2.06 1.10 0.85 o
2 0 2 0.93 0.03 1.04 o
3 0 2 66.86 60.70 1.11 o
4 0 2 38.11 39.50 0.96 o
5 0 2 58.23 56.51 1.50 o
6 0 2 8.81 8.47 1.65 o
7 0 2 5.13 4.36 1.96 o
8 0 2 2.83 0.11 3.20 o
0 1 2 614.36 597.55 12.54 o
1 1 2 288.47 267.49 3.80 o
2 1 2 162.94 176.87 1.88 o
3 1 2 247.86 237.79 2.71 o
4 1 2 31.09 36.18 0.66 o
5 1 2 6.65 9.14 0.67 o
6 1 2 48.72 55.08 1.92 o
7 1 2 1.81 1.15 1.45 o
8 1 2 1.34 0.01 1.17 o
1 2 2 111.18 109.89 3.49 o
2 2 2 128.01 117.05 4.05 o
3 2 2 146.46 86.34 6.21 x
4 2 2 49.43 54.42 2.27 o
5 2 2 30.45 33.41 1.10 o
6 2 2 10.33 17.02 1.85 o
7 2 2 12.23 15.75 2.33 o
8 2 2 13.59 14.92 3.05 o
7 3 2 8.92 1.81 7.95 o
1 0 3 86.05 73.40 3.55 o
2 0 3 45.14 39.37 1.16 o
3 0 3 25.51 19.35 1.07 o
4 0 3 9.52 8.64 1.46 o
5 0 3 1.61 2.26 1.27 o
6 0 3 6.70 4.13 2.98 o
7 0 3 10.99 9.73 4.07 o
8 0 3 18.81 20.74 4.04 o
0 1 3 26.33 18.96 2.92 o
1 1 3 1.01 0.84 1.16 o
2 1 3 36.94 40.83 0.90 o
3 1 3 26.34 24.66 0.79 o
4 1 3 30.83 29.07 1.12 o
5 1 3 27.55 25.77 1.54 o
6 1 3 55.09 54.46 2.61 o
7 1 3 2.62 0.05 2.13 o
8 1 3 3.20 5.43 2.31 o
0 2 3 56.32 47.00 2.80 o
1 2 3 34.42 32.37 0.83 o
2 2 3 4.74 5.05 0.98 o
3 2 3 74.19 78.45 1.70 o
4 2 3 20.80 2.37 1.54 x
5 2 3 3.78 7.37 1.58 o
6 2 3 15.96 14.27 2.15 o
7 2 3 9.88 15.07 2.50 o
0 0 4 42.64 41.88 2.85 o
1 0 4 146.68 137.54 3.32 o
2 0 4 8.36 6.98 1.55 o
3 0 4 62.57 63.74 2.46 o
4 0 4 17.60 11.87 3.27 o
5 0 4 3.77 4.44 2.53 o
0 1 4 0.87 0.97 0.78 o
1 1 4 11.11 9.58 0.89 o
2 1 4 22.12 18.83 1.10 o
3 1 4 52.89 50.62 2.22 o
4 1 4 32.99 23.21 2.14 o
5 1 4 4.82 2.82 2.20 o
0 2 4 0.83 0.41 0.85 o
1 2 4 3.11 6.96 1.02 o
2 2 4 21.93 17.19 1.37 o
3 2 4 4.18 8.28 1.06 o
4 2 4 16.44 18.25 1.82 o
5 2 4 55.95 12.19 2.42 x
3 3 4 7.48 5.60 2.77 o
1 0 5 1.36 0.05 1.35 o
2 0 5 29.67 23.68 3.14 o
3 0 5 18.58 16.37 2.39 o
4 0 5 3.25 3.92 2.70 o
5 0 5 5.37 7.90 3.67 o
0 1 5 56.12 44.46 3.41 o
1 1 5 13.02 12.92 1.59 o
2 1 5 26.11 20.12 1.82 o
3 1 5 3.47 4.55 2.35 o
4 1 5 1.93 2.03 1.76 o
5 1 5 1.46 1.40 1.51 o
0 2 5 32.03 27.20 3.27 o
1 2 5 2.80 3.28 2.00 o
2 2 5 20.70 6.20 10.77 o
3 2 5 2.00 1.43 1.56 o
4 2 5 17.37 4.07 10.97 o
2 3 5 6.91 11.91 3.78 o
3 3 5 16.77 11.89 3.56 o
0 0 6 4.01 0.73 3.29 o
1 0 6 7.62 4.86 3.00 o
2 0 6 4.73 2.42 2.69 o
0 1 6 3.93 0.08 3.03 o
1 1 6 9.52 7.82 2.80 o
2 1 6 13.61 6.41 4.23 o
0 2 6 6.79 2.28 7.10 o
1 2 6 4.25 0.94 2.90 o