#------------------------------------------------------------------------------
#$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $
#$Revision: 697 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104176.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_2104176_Fobs
loop_
_publ_author_name
'Gajda, Roman'
'Katrusiak, Andrzej'
_publ_section_title
;
 Pressure-freezing with conformational conversion of 3-aminopropan-1-ol
 molecules
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              476
_journal_page_last               482
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_data_source_file    so50133sup4.hkl
_[local]_cod_data_source_block   3
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 4 -10 2.40 2.23 0.96 o
1 1 -9 35.81 30.35 1.54 o
3 1 -9 0.36 0.56 0.41 o
0 2 -9 5.40 5.31 0.62 o
2 2 -9 0.73 0.54 0.60 o
-1 3 -9 16.24 16.32 0.87 o
-2 4 -9 10.42 10.63 1.11 o
2 0 -8 11.22 10.75 0.79 o
4 0 -8 63.86 60.58 2.15 o
1 1 -8 2.44 2.29 0.41 o
3 1 -8 118.41 119.62 3.38 o
5 1 -8 8.33 8.78 1.09 o
0 2 -8 22.26 21.47 0.64 o
2 2 -8 0.65 0.56 0.53 o
-1 3 -8 14.18 13.58 0.85 o
-2 4 -8 7.53 6.76 0.96 o
1 1 -7 3.84 3.52 0.37 o
3 1 -7 45.61 50.83 0.74 o
5 1 -7 1.38 0.94 0.39 o
-2 2 -7 88.94 86.65 1.34 o
0 2 -7 154.99 228.93 2.80 o
2 2 -7 2.86 3.03 0.59 o
6 2 -7 19.26 18.50 1.78 o
-3 3 -7 51.94 56.79 1.86 o
-1 3 -7 31.03 29.96 0.73 o
-4 4 -7 4.70 5.36 0.68 o
-2 4 -7 22.81 22.33 0.83 o
0 0 -6 106.46 103.26 1.44 o
2 0 -6 217.90 222.18 6.34 o
4 0 -6 31.29 31.10 0.89 o
-1 1 -6 30.89 35.27 0.99 o
1 1 -6 58.22 56.10 0.70 o
3 1 -6 221.00 248.12 2.96 o
5 1 -6 1.06 1.96 0.49 o
-2 2 -6 27.09 28.62 0.61 o
0 2 -6 19.00 18.62 0.50 o
4 2 -6 7.79 7.69 0.62 o
6 2 -6 3.44 1.66 1.13 o
-3 3 -6 3.96 4.11 0.54 o
-1 3 -6 46.07 42.40 1.00 o
-4 4 -6 17.71 16.44 1.17 o
-2 4 -6 37.40 34.95 0.92 o
-5 5 -6 55.00 63.74 2.53 o
-1 1 -5 138.14 126.62 1.52 o
1 1 -5 38.80 42.43 0.46 o
3 1 -5 2.40 2.26 0.20 o
5 1 -5 32.55 30.59 0.90 o
-2 2 -5 137.73 132.25 3.11 o
0 2 -5 80.64 79.30 1.67 o
4 2 -5 1.21 0.86 0.31 o
6 2 -5 1.11 1.26 1.00 o
-3 3 -5 159.71 156.56 3.20 o
-1 3 -5 213.57 202.49 3.61 o
-4 4 -5 1.42 1.27 0.33 o
-2 4 -5 13.83 13.79 0.66 o
-5 5 -5 0.45 0.20 0.68 o
0 0 -4 328.77 337.73 4.02 o
2 0 -4 1239.81 1380.71 9.25 o
4 0 -4 6.30 6.17 0.45 o
-1 1 -4 118.14 117.49 1.35 o
1 1 -4 223.24 229.33 2.39 o
3 1 -4 63.08 65.46 1.06 o
5 1 -4 0.30 0.60 0.35 o
-2 2 -4 66.16 69.72 0.92 o
0 2 -4 53.86 53.02 0.66 o
4 2 -4 25.00 25.19 0.70 o
6 2 -4 2.71 2.06 0.72 o
-3 3 -4 45.65 44.46 0.66 o
-1 3 -4 783.25 720.43 4.33 o
5 3 -4 44.97 48.32 1.05 o
-4 4 -4 24.84 26.40 0.73 o
-5 5 -4 13.72 15.06 1.48 o
-1 1 -3 545.32 528.80 7.36 o
1 1 -3 580.05 607.67 9.89 o
3 1 -3 40.25 41.58 0.50 o
5 1 -3 1.43 0.95 0.55 o
-4 2 -3 331.92 324.51 5.56 o
-2 2 -3 469.79 482.78 6.49 o
0 2 -3 459.69 454.92 3.65 o
4 2 -3 199.50 196.36 12.19 o
-5 3 -3 1.19 1.16 0.52 o
-3 3 -3 105.46 109.68 0.76 o
5 3 -3 0.95 0.66 0.33 o
-4 4 -3 23.85 21.44 0.75 o
0 0 -2 508.94 549.10 7.22 o
2 0 -2 237.16 232.77 4.97 o
-3 1 -2 178.20 177.96 0.99 o
-1 1 -2 470.18 469.30 10.74 o
3 1 -2 17.15 17.30 0.28 o
-4 2 -2 144.13 138.01 1.14 o
-2 2 -2 327.12 333.86 6.86 o
2 2 -2 2.35 2.40 0.24 o
4 2 -2 18.61 18.56 0.58 o
-5 3 -2 2.63 2.19 0.46 o
-3 3 -2 7.33 6.89 0.29 o
5 3 -2 12.67 13.10 0.72 o
-6 4 -2 6.33 8.02 0.98 o
-4 4 -2 12.31 12.16 0.78 o
6 4 -2 1.27 2.84 0.85 o
-3 1 -1 81.05 78.74 1.03 o
-1 1 -1 319.11 288.37 3.04 o
1 1 -1 465.27 473.48 3.94 o
3 1 -1 364.25 335.36 20.04 o
-4 2 -1 44.28 40.59 1.72 o
-2 2 -1 2118.34 2111.95 34.70 o
2 2 -1 320.37 346.85 3.72 o
4 2 -1 7.63 7.70 0.32 o
-5 3 -1 174.10 185.68 1.86 o
-3 3 -1 70.71 65.40 0.66 o
3 3 -1 519.73 518.08 7.86 o
5 3 -1 0.35 1.33 0.45 o
-6 4 -1 0.63 0.50 0.39 o
-4 4 -1 10.31 10.51 0.69 o
6 4 -1 21.54 26.47 1.29 o
-3 1 0 52.80 50.47 4.31 o
-1 1 0 25.59 25.93 0.76 o
1 1 0 25.42 27.97 0.48 o
3 1 0 52.71 54.83 2.24 o
-4 2 0 6.23 5.14 0.43 o
-2 2 0 336.61 344.73 5.96 o
2 2 0 336.61 349.11 5.17 o
4 2 0 6.24 6.19 0.43 o
-5 3 0 27.79 28.47 0.72 o
-3 3 0 638.55 606.67 4.75 o
3 3 0 638.33 656.16 10.75 o
5 3 0 27.73 29.47 1.22 o
-6 4 0 1.50 1.18 0.56 o
-4 4 0 41.66 37.22 1.44 o
4 4 0 41.62 41.45 1.64 o
6 4 0 1.48 0.65 0.35 o
-3 1 1 364.15 330.63 18.67 o
-1 1 1 465.82 447.82 1.67 o
1 1 1 319.12 301.08 5.10 o
3 1 1 80.84 77.52 2.84 o
-4 2 1 7.68 8.37 0.34 o
-2 2 1 320.42 306.35 10.81 o
2 2 1 2119.54 2251.60 47.11 o
4 2 1 44.20 42.91 0.79 o
-5 3 1 0.37 0.28 0.29 o
-3 3 1 519.58 508.95 2.29 o
3 3 1 70.51 67.30 0.54 o
5 3 1 174.15 186.35 5.16 o
-6 4 1 21.53 26.25 1.08 o
4 4 1 10.27 10.18 0.57 o
6 4 1 0.64 0.93 0.54 o
-2 0 2 237.09 197.21 22.64 o
0 0 2 508.10 532.09 23.04 o
-3 1 2 17.19 16.22 0.32 o
1 1 2 469.62 472.60 10.89 o
3 1 2 178.49 183.72 5.08 o
-4 2 2 18.62 17.49 0.41 o
-2 2 2 2.35 2.49 0.44 o
2 2 2 327.06 333.59 5.44 o
4 2 2 144.18 140.68 1.92 o
-5 3 2 12.68 12.82 0.61 o
3 3 2 7.27 7.79 0.31 o
5 3 2 2.65 1.63 0.91 o
4 4 2 12.23 12.92 1.10 o
6 4 2 6.40 5.73 0.87 o
-5 1 3 1.43 0.85 1.10 o
-3 1 3 40.25 39.81 0.43 o
-1 1 3 579.83 603.18 15.50 o
1 1 3 545.85 546.88 11.44 o
-4 2 3 199.50 160.96 9.83 o
0 2 3 459.97 454.90 4.49 o
2 2 3 469.08 485.91 3.47 o
4 2 3 332.11 345.77 8.15 o
-5 3 3 0.96 0.51 0.36 o
3 3 3 105.32 110.08 2.00 o
5 3 3 1.17 0.33 0.36 o
4 4 3 23.86 20.62 1.49 o
-4 0 4 6.32 6.55 1.17 o
-2 0 4 1240.12 1348.28 19.70 o
0 0 4 328.53 324.21 8.24 o
-5 1 4 0.30 0.90 0.69 o
-3 1 4 63.07 63.51 1.00 o
-1 1 4 222.98 221.89 3.14 o
1 1 4 118.22 114.86 2.07 o
-6 2 4 2.71 1.99 0.63 o
-4 2 4 25.02 24.40 0.54 o
0 2 4 53.84 51.31 1.93 o
2 2 4 66.21 70.58 1.04 o
-5 3 4 45.01 46.41 1.23 o
1 3 4 783.20 753.96 6.75 o
3 3 4 45.53 45.33 0.68 o
4 4 4 24.78 27.24 0.81 o
5 5 4 13.81 18.89 1.96 o
-5 1 5 32.55 32.31 2.51 o
-3 1 5 2.41 3.05 0.32 o
-1 1 5 38.83 41.42 0.67 o
1 1 5 138.01 125.35 1.64 o
-6 2 5 1.11 1.08 0.50 o
-4 2 5 1.21 1.23 0.36 o
0 2 5 80.80 80.71 1.04 o
2 2 5 137.67 133.17 1.63 o
1 3 5 213.35 206.82 1.64 o
3 3 5 159.91 151.07 1.01 o
2 4 5 13.80 14.64 0.73 o
4 4 5 1.41 0.92 0.35 o
5 5 5 0.45 0.61 0.65 o
-4 0 6 31.28 33.05 2.55 o
-2 0 6 217.70 220.81 5.80 o
0 0 6 106.54 105.12 1.05 o
-5 1 6 1.07 1.56 0.76 o
-3 1 6 221.11 246.09 1.33 o
-1 1 6 58.21 58.06 1.35 o
1 1 6 30.99 24.29 2.00 o
-6 2 6 3.44 2.02 0.74 o
-4 2 6 7.78 7.09 0.62 o
0 2 6 19.00 18.21 0.55 o
2 2 6 27.11 28.13 0.67 o
1 3 6 45.99 42.04 0.83 o
3 3 6 3.98 3.54 0.42 o
2 4 6 37.28 36.89 0.98 o
4 4 6 17.83 16.85 0.86 o
5 5 6 55.15 60.90 2.42 o
-5 1 7 1.38 0.86 0.41 o
-3 1 7 45.61 51.40 0.74 o
-1 1 7 3.86 3.57 0.39 o
0 2 7 154.90 235.17 2.49 o
2 2 7 89.11 84.83 1.59 o
1 3 7 31.03 30.59 1.51 o
3 3 7 51.81 56.28 1.39 o
2 4 7 22.85 21.27 0.90 o
4 4 7 4.70 3.95 0.66 o
-4 0 8 63.92 58.42 2.14 o
-2 0 8 11.23 11.01 0.79 o
-5 1 8 8.33 7.28 0.96 o
-3 1 8 118.32 117.09 2.62 o
-1 1 8 2.47 2.20 0.48 o
-2 2 8 0.65 0.54 0.55 o
0 2 8 22.28 22.98 0.91 o
1 3 8 14.15 13.49 0.73 o
2 4 8 7.55 5.63 0.96 o
-3 1 9 0.36 0.43 0.56 o
-1 1 9 35.79 30.85 1.10 o
0 2 9 5.41 6.52 0.59 o
1 3 9 16.30 16.54 0.94 o
2 4 9 10.40 11.98 1.59 o
2 4 10 2.43 1.33 0.85 o