#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/41/2104174.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_2104174_Fobs
loop_
_publ_author_name
'Gajda, Roman'
'Katrusiak, Andrzej'
_publ_section_title
;
 Pressure-freezing with conformational conversion of 3-aminopropan-1-ol
 molecules
;
_journal_coeditor_code           SO5013
_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    so50131sup2.hkl
_[local]_cod_data_source_block   1
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
-4 2 -9 21.20 22.91 2.00 o
-3 3 -9 6.56 8.16 0.90 o
-2 4 -9 12.36 10.67 0.97 o
-1 5 -9 0.16 0.54 0.66 o
-3 1 -8 5.34 4.14 0.77 o
-4 2 -8 9.66 10.82 2.05 o
-2 2 -8 82.05 85.95 2.38 o
-3 3 -8 4.87 6.14 0.72 o
-2 4 -8 4.67 3.64 0.64 o
-1 5 -8 11.60 11.05 0.76 o
0 6 -8 25.54 25.94 1.46 o
1 7 -8 19.11 20.14 2.33 o
-5 1 -7 24.42 24.14 1.28 o
-3 1 -7 25.41 26.60 0.81 o
-2 2 -7 63.49 66.73 1.29 o
-3 3 -7 51.90 51.89 1.35 o
-1 3 -7 22.06 22.71 1.04 o
-2 4 -7 22.05 22.94 0.89 o
0 4 -7 15.37 16.83 1.67 o
-1 5 -7 0.44 0.96 0.54 o
1 5 -7 3.24 1.32 0.47 o
0 6 -7 42.64 41.71 2.44 o
1 7 -7 5.05 6.94 1.65 o
-4 0 -6 9.40 9.73 0.81 o
-2 0 -6 6.94 6.74 0.56 o
-5 1 -6 7.92 7.83 0.66 o
-3 1 -6 455.71 486.63 10.71 o
-6 2 -6 5.60 3.78 1.59 o
-2 2 -6 26.61 23.92 0.65 o
-1 3 -6 34.73 39.57 0.74 o
-2 4 -6 35.27 34.86 2.07 o
0 4 -6 399.45 465.74 45.51 o
-1 5 -6 40.25 39.21 1.25 o
1 5 -6 1.65 1.16 0.36 o
0 6 -6 207.08 235.06 2.90 o
2 6 -6 4.80 3.61 0.56 o
3 7 -6 8.24 10.61 1.61 o
-5 1 -5 6.43 7.31 0.69 o
-3 1 -5 90.83 93.00 1.22 o
-1 1 -5 113.00 124.83 0.99 o
-4 2 -5 39.35 38.80 1.48 o
-2 2 -5 105.96 121.99 1.78 o
0 2 -5 63.97 68.89 1.44 o
-5 3 -5 14.85 17.33 1.58 o
-1 3 -5 169.85 202.02 2.80 o
1 3 -5 29.89 29.87 0.68 o
0 4 -5 15.30 16.37 0.59 o
2 4 -5 112.78 126.50 1.58 o
1 5 -5 1.26 2.17 0.43 o
2 6 -5 27.51 22.93 0.83 o
3 7 -5 2.06 0.94 0.40 o
4 8 -5 0.63 0.25 0.58 o
-4 0 -4 859.58 898.24 24.23 o
-2 0 -4 157.73 164.04 2.18 o
-5 1 -4 20.13 15.26 1.22 o
-3 1 -4 127.62 127.77 2.20 o
-1 1 -4 105.22 110.50 3.27 o
-4 2 -4 164.38 160.85 2.18 o
-2 2 -4 70.29 72.00 0.68 o
0 2 -4 69.54 67.20 1.32 o
-5 3 -4 4.69 4.32 0.85 o
-1 3 -4 662.45 751.87 13.65 o
1 3 -4 79.10 80.38 2.10 o
-6 4 -4 60.24 62.12 1.69 o
0 4 -4 4.57 3.81 0.31 o
2 4 -4 8.52 6.93 0.35 o
1 5 -4 12.00 12.47 0.59 o
3 5 -4 14.05 16.17 0.68 o
2 6 -4 2.13 5.32 0.45 o
4 6 -4 70.08 72.83 6.58 o
3 7 -4 0.97 0.67 0.34 o
4 8 -4 5.45 4.40 0.92 o
-3 1 -3 64.11 60.55 0.94 o
-1 1 -3 460.59 523.21 8.57 o
-4 2 -3 303.11 291.95 5.59 o
-2 2 -3 444.45 493.69 11.16 o
-5 3 -3 4.77 4.17 0.67 o
-3 3 -3 103.21 95.48 1.25 o
-1 3 -3 462.08 521.02 5.65 o
1 3 -3 864.94 969.74 17.29 o
-6 4 -3 5.33 3.90 0.89 o
-4 4 -3 36.28 23.60 1.02 o
0 4 -3 60.93 58.33 1.21 o
2 4 -3 32.55 38.38 0.51 o
1 5 -3 2.99 5.76 0.46 o
3 5 -3 4.84 5.37 0.42 o
2 6 -3 4.28 4.87 0.47 o
4 6 -3 51.22 54.63 1.51 o
3 7 -3 0.19 0.83 0.52 o
5 7 -3 0.87 1.48 0.80 o
-2 0 -2 537.91 503.87 17.18 o
-3 1 -2 171.71 174.24 1.78 o
-1 1 -2 523.18 542.55 6.66 o
-4 2 -2 121.95 117.95 2.60 o
-2 2 -2 281.63 291.29 3.91 o
0 2 -2 241.90 233.37 3.29 o
2 2 -2 0.76 1.05 0.30 o
-5 3 -2 3.40 2.66 0.48 o
-3 3 -2 8.64 9.45 0.49 o
1 3 -2 50.37 49.87 0.42 o
3 3 -2 160.58 153.51 1.17 o
-4 4 -2 12.41 13.03 0.71 o
2 4 -2 93.65 103.30 0.95 o
4 4 -2 262.68 282.70 4.28 o
-5 5 -2 13.73 12.64 1.21 o
3 5 -2 205.13 210.66 3.29 o
4 6 -2 131.95 148.95 3.74 o
5 7 -2 1.24 1.49 0.63 o
-3 1 -1 86.49 95.00 1.37 o
-1 1 -1 322.65 302.87 5.25 o
1 1 -1 512.23 495.14 6.68 o
-4 2 -1 48.07 43.92 0.92 o
-2 2 -1 1890.83 1808.07 41.96 o
2 2 -1 302.79 322.43 5.74 o
-5 3 -1 171.33 165.71 2.82 o
-3 3 -1 71.76 73.84 0.56 o
1 3 -1 327.99 313.60 4.94 o
3 3 -1 463.45 471.54 6.46 o
-4 4 -1 9.84 8.06 0.62 o
2 4 -1 54.42 58.90 0.93 o
4 4 -1 1.77 1.54 0.35 o
-5 5 -1 0.75 1.05 0.37 o
3 5 -1 11.51 11.56 0.54 o
5 5 -1 2.18 2.82 0.82 o
-6 6 -1 1.37 2.24 1.35 o
4 6 -1 5.31 6.99 0.70 o
5 7 -1 0.81 0.82 0.45 o
-1 1 0 40.58 36.01 0.95 o
1 1 0 40.40 37.44 0.90 o
-2 2 0 342.90 338.06 6.32 o
2 2 0 342.87 333.35 5.96 o
-3 3 0 607.40 571.64 9.56 o
3 3 0 607.23 609.67 8.37 o
-4 4 0 27.21 31.02 1.41 o
-2 4 0 220.04 230.33 2.45 o
2 4 0 220.37 235.20 3.21 o
4 4 0 27.30 33.71 0.77 o
-5 5 0 3.20 2.30 0.62 o
-3 5 0 641.32 613.57 6.39 o
3 5 0 641.20 659.46 2.60 o
5 5 0 3.18 3.17 0.49 o
-4 6 0 6.92 8.03 0.71 o
4 6 0 6.95 7.12 0.67 o
-1 1 1 512.75 476.70 16.40 o
1 1 1 322.60 293.80 3.41 o
3 1 1 86.30 96.02 3.89 o
-2 2 1 302.90 306.35 10.07 o
2 2 1 1892.00 1885.72 21.03 o
4 2 1 48.04 42.67 0.88 o
-3 3 1 463.26 459.40 11.22 o
-1 3 1 328.30 307.51 3.81 o
3 3 1 71.58 76.29 1.34 o
5 3 1 171.40 166.59 2.75 o
-4 4 1 1.78 1.72 0.30 o
-2 4 1 54.46 53.35 0.78 o
4 4 1 9.81 9.62 0.55 o
-5 5 1 2.18 1.32 0.57 o
-3 5 1 11.52 10.44 0.52 o
5 5 1 0.75 0.75 0.39 o
-4 6 1 5.33 7.31 0.66 o
6 6 1 1.37 2.01 1.04 o
-5 7 1 0.83 0.70 0.45 o
2 0 2 537.81 475.85 9.88 o
1 1 2 522.71 477.13 15.15 o
3 1 2 171.87 166.18 1.71 o
-2 2 2 0.75 0.76 0.26 o
0 2 2 241.85 217.39 2.64 o
2 2 2 281.55 308.98 3.59 o
4 2 2 121.99 121.76 3.29 o
-3 3 2 160.47 147.48 1.92 o
-1 3 2 50.40 45.00 1.16 o
3 3 2 8.70 10.49 0.39 o
5 3 2 3.43 1.89 0.55 o
-4 4 2 262.83 272.75 1.99 o
-2 4 2 93.61 99.09 1.75 o
4 4 2 12.36 15.24 1.22 o
-3 5 2 204.90 196.55 1.89 o
5 5 2 13.70 13.85 1.12 o
-4 6 2 131.97 143.21 1.55 o
-5 7 2 1.24 1.01 0.46 o
1 1 3 461.01 461.31 26.74 o
3 1 3 64.12 60.27 0.99 o
0 2 3 394.93 322.20 17.78 o
2 2 3 443.87 502.07 6.94 o
4 2 3 303.31 305.15 7.46 o
-1 3 3 864.63 882.28 7.08 o
1 3 3 462.54 488.55 2.59 o
3 3 3 103.19 105.84 1.87 o
5 3 3 4.74 4.10 0.72 o
-2 4 3 32.60 37.82 0.62 o
0 4 3 60.92 50.24 1.30 o
4 4 3 36.30 29.33 1.25 o
6 4 3 5.31 4.16 1.72 o
-3 5 3 4.83 5.30 0.49 o
-1 5 3 3.01 4.79 0.38 o
-4 6 3 51.22 51.69 1.26 o
-2 6 3 4.30 5.39 0.55 o
-5 7 3 0.89 0.58 0.46 o
-3 7 3 0.18 0.67 0.46 o
2 0 4 157.99 153.11 5.60 o
4 0 4 859.31 867.01 15.89 o
1 1 4 105.34 98.28 2.36 o
3 1 4 127.78 122.22 2.52 o
5 1 4 20.26 19.80 1.61 o
0 2 4 69.52 58.33 0.85 o
2 2 4 70.33 63.79 3.64 o
4 2 4 164.40 161.76 1.89 o
-1 3 4 79.16 77.62 2.32 o
1 3 4 662.33 645.49 22.48 o
5 3 4 4.67 3.49 1.22 o
-2 4 4 8.58 6.75 0.48 o
0 4 4 4.64 6.45 2.39 o
6 4 4 60.31 73.53 1.80 o
-3 5 4 14.07 14.84 0.77 o
-1 5 4 12.03 11.30 0.50 o
-4 6 4 70.03 71.95 1.68 o
-2 6 4 2.16 3.37 0.54 o
-3 7 4 0.98 0.66 0.42 o
-4 8 4 5.46 3.53 1.13 o
1 1 5 112.93 118.36 6.30 o
3 1 5 90.92 89.96 1.79 o
5 1 5 6.42 7.10 0.81 o
0 2 5 64.07 60.86 1.45 o
2 2 5 106.01 106.19 2.98 o
4 2 5 39.24 40.79 1.38 o
-1 3 5 29.90 28.00 0.79 o
1 3 5 169.71 179.67 2.53 o
5 3 5 14.78 17.04 1.45 o
-2 4 5 112.74 121.70 3.71 o
0 4 5 15.34 14.56 0.43 o
-1 5 5 1.27 1.69 0.38 o
-2 6 5 27.51 22.88 0.79 o
-3 7 5 2.06 0.57 0.38 o
-4 8 5 0.63 0.47 0.56 o
2 0 6 6.99 7.31 0.93 o
4 0 6 9.51 11.14 0.82 o
3 1 6 455.67 477.28 5.58 o
5 1 6 7.90 8.20 0.63 o
2 2 6 26.60 20.74 0.65 o
6 2 6 5.59 4.42 1.02 o
1 3 6 34.69 38.62 0.92 o
0 4 6 399.47 346.43 7.72 o
2 4 6 35.23 29.17 1.85 o
-1 5 6 1.65 0.89 0.35 o
1 5 6 40.20 36.47 2.00 o
-2 6 6 4.82 3.48 0.66 o
-3 7 6 8.24 9.49 1.61 o
3 1 7 25.36 24.44 0.76 o
5 1 7 24.44 28.45 1.11 o
2 2 7 63.59 64.24 1.29 o
1 3 7 22.09 21.96 0.67 o
3 3 7 51.82 46.87 1.45 o
0 4 7 15.36 16.62 1.20 o
2 4 7 22.08 18.82 0.84 o
-1 5 7 3.24 3.02 0.83 o
1 5 7 0.44 1.28 0.52 o
0 6 7 42.59 43.14 1.56 o
-1 7 7 5.07 7.03 1.41 o
3 1 8 5.34 7.01 1.62 o
2 2 8 82.07 88.03 1.63 o
4 2 8 9.66 12.09 1.42 o
1 3 8 13.88 11.64 1.42 o
3 3 8 4.87 4.76 0.69 o
2 4 8 4.70 4.05 0.67 o
1 5 8 11.58 11.24 1.04 o
0 6 8 25.52 18.49 1.15 o
-1 7 8 19.12 20.85 1.52 o
4 2 9 21.24 20.72 2.37 o
3 3 9 6.56 7.01 0.71 o
2 4 9 12.36 10.55 0.93 o
1 5 9 0.16 0.23 0.85 o