#------------------------------------------------------------------------------
#$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $
#$Revision: 697 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104175.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_2104175_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    so50132sup3.hkl
_[local]_cod_data_source_block   2
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
-1 1 -9 6.33 3.34 1.26 o
1 1 -9 28.59 25.18 3.90 o
3 1 -9 0.78 0.76 0.85 o
-2 2 -9 54.36 54.15 2.87 o
0 2 -9 3.41 2.05 1.05 o
2 2 -9 2.45 2.24 1.68 o
-1 3 -9 14.58 12.85 2.00 o
0 0 -8 2.82 4.05 1.94 o
4 0 -8 55.10 49.92 4.80 o
-1 1 -8 3.49 5.42 1.66 o
1 1 -8 2.83 6.00 2.22 o
3 1 -8 97.83 90.68 3.97 o
-2 2 -8 102.43 112.65 3.97 o
0 2 -8 19.94 18.83 1.99 o
4 2 -8 17.30 13.47 2.19 o
-3 3 -8 5.80 5.30 1.38 o
-1 3 -8 13.17 10.80 1.95 o
-2 4 -8 4.06 1.89 0.95 o
-1 1 -7 18.78 16.02 1.10 o
1 1 -7 3.22 1.63 0.76 o
3 1 -7 42.03 40.36 2.47 o
5 1 -7 1.84 0.81 1.35 o
-4 2 -7 24.66 24.88 2.84 o
-2 2 -7 73.49 75.11 2.77 o
0 2 -7 128.52 124.45 7.80 o
2 2 -7 2.50 3.55 1.24 o
4 2 -7 0.30 0.37 1.18 o
-3 3 -7 45.57 56.04 3.95 o
-1 3 -7 24.59 27.70 4.16 o
-2 4 -7 18.21 14.27 2.04 o
-3 5 -7 1.41 0.55 1.23 o
0 0 -6 96.52 93.69 4.10 o
2 0 -6 198.73 184.08 2.91 o
4 0 -6 18.65 16.69 2.39 o
-1 1 -6 30.83 30.33 3.98 o
1 1 -6 54.28 48.45 1.79 o
3 1 -6 201.62 243.74 4.35 o
5 1 -6 0.38 1.28 1.04 o
-4 2 -6 0.30 1.12 1.11 o
-2 2 -6 28.84 28.98 3.15 o
0 2 -6 18.17 16.43 1.29 o
2 2 -6 80.07 74.87 1.69 o
4 2 -6 5.66 2.98 1.10 o
-3 3 -6 4.74 3.04 1.03 o
-1 3 -6 38.86 39.74 3.05 o
3 3 -6 11.52 13.40 3.39 o
5 3 -6 44.67 36.91 6.24 o
-4 4 -6 11.76 11.44 2.42 o
-2 4 -6 31.49 24.35 2.88 o
-3 1 -5 103.11 110.38 3.50 o
-1 1 -5 127.25 124.07 1.47 o
1 1 -5 35.94 35.15 1.01 o
3 1 -5 1.15 0.80 0.29 o
5 1 -5 26.50 23.46 1.53 o
-4 2 -5 29.13 36.09 2.49 o
-2 2 -5 119.59 119.13 1.89 o
0 2 -5 78.06 81.71 3.18 o
2 2 -5 372.74 351.13 2.65 o
4 2 -5 0.56 1.53 0.83 o
-5 3 -5 13.87 13.17 3.89 o
-3 3 -5 135.74 155.12 2.24 o
-1 3 -5 184.22 205.99 5.02 o
3 3 -5 2.05 1.73 1.03 o
5 3 -5 45.93 43.48 1.87 o
-4 4 -5 1.74 1.85 1.08 o
-2 4 -5 12.74 11.30 2.29 o
-2 0 -4 177.41 193.14 3.11 o
0 0 -4 336.75 311.89 9.49 o
2 0 -4 1220.06 1129.90 49.55 o
4 0 -4 4.64 3.64 1.10 o
-3 1 -4 147.52 142.98 4.17 o
-1 1 -4 108.63 101.46 0.94 o
1 1 -4 226.07 197.78 2.99 o
3 1 -4 50.09 48.83 2.09 o
5 1 -4 1.75 2.70 1.04 o
-4 2 -4 164.72 169.48 9.88 o
-2 2 -4 60.47 61.52 2.65 o
0 2 -4 64.08 72.22 1.69 o
2 2 -4 357.70 382.72 8.78 o
4 2 -4 18.80 17.28 1.31 o
6 2 -4 1.28 1.23 1.13 o
-5 3 -4 2.43 1.87 0.98 o
-3 3 -4 40.95 41.38 1.21 o
-1 3 -4 728.80 746.01 49.39 o
3 3 -4 3.49 3.80 1.26 o
5 3 -4 35.57 31.94 3.91 o
-4 4 -4 18.56 14.35 2.14 o
-2 4 -4 14.59 11.74 2.05 o
4 4 -4 151.26 133.14 6.23 o
-5 5 -4 9.43 10.42 3.50 o
-3 1 -3 59.91 61.93 1.23 o
-1 1 -3 532.54 521.58 20.07 o
1 1 -3 593.35 540.19 18.41 o
3 1 -3 32.02 27.29 2.07 o
5 1 -3 0.34 1.41 0.80 o
-4 2 -3 294.02 287.43 10.19 o
-2 2 -3 445.59 476.00 8.04 o
0 2 -3 436.10 468.13 6.92 o
2 2 -3 74.94 67.84 5.84 o
4 2 -3 170.73 159.52 7.81 o
6 2 -3 2.78 1.23 0.98 o
-5 3 -3 2.18 1.98 0.86 o
-3 3 -3 93.27 104.45 2.76 o
-1 3 -3 484.93 517.57 4.68 o
3 3 -3 33.82 36.65 1.62 o
5 3 -3 0.11 1.23 1.45 o
-4 4 -3 25.19 22.97 3.95 o
-2 4 -3 28.14 27.94 2.49 o
4 4 -3 31.81 26.12 2.11 o
6 4 -3 1.69 1.64 1.12 o
-5 5 -3 1.92 2.57 1.63 o
0 0 -2 524.97 486.20 12.49 o
2 0 -2 205.61 210.90 2.48 o
-3 1 -2 158.62 170.46 4.75 o
-1 1 -2 492.92 472.00 5.86 o
3 1 -2 10.52 8.88 0.67 o
5 1 -2 9.03 6.45 1.36 o
-4 2 -2 120.62 116.76 4.31 o
-2 2 -2 317.44 323.37 8.76 o
2 2 -2 2.34 1.93 0.82 o
4 2 -2 16.32 13.20 1.00 o
6 2 -2 47.01 47.77 2.27 o
-5 3 -2 2.78 2.69 1.22 o
-3 3 -2 6.24 6.14 0.76 o
3 3 -2 160.50 152.53 7.74 o
5 3 -2 8.91 4.92 1.35 o
-6 4 -2 3.03 4.96 1.90 o
-4 4 -2 10.24 10.20 2.18 o
4 4 -2 258.76 260.65 3.49 o
6 4 -2 1.68 2.70 1.30 o
-5 5 -2 7.95 11.11 3.88 o
-3 1 -1 82.07 83.01 5.24 o
-1 1 -1 306.75 295.41 15.39 o
1 1 -1 449.03 396.18 6.70 o
3 1 -1 332.99 325.63 20.48 o
5 1 -1 1.10 0.74 0.62 o
-6 2 -1 1.29 3.53 1.74 o
-4 2 -1 38.61 40.90 1.99 o
-2 2 -1 1975.80 1996.12 81.59 o
2 2 -1 289.45 251.51 9.61 o
4 2 -1 5.25 5.13 0.81 o
6 2 -1 89.72 90.61 2.83 o
-5 3 -1 155.86 168.99 15.11 o
-3 3 -1 65.75 63.00 3.65 o
3 3 -1 449.58 403.63 16.50 o
5 3 -1 1.23 2.11 0.60 o
-6 4 -1 0.57 1.62 0.89 o
4 4 -1 1.09 1.05 0.72 o
6 4 -1 20.81 18.57 1.74 o
-5 5 -1 1.73 0.10 1.72 o
5 5 -1 1.47 2.98 1.25 o
-2 0 0 142.22 172.86 9.75 o
2 0 0 141.84 151.51 4.90 o
-5 1 0 190.66 223.84 23.08 o
-3 1 0 47.41 45.45 3.36 o
-1 1 0 24.47 25.40 0.74 o
1 1 0 24.30 25.39 1.23 o
3 1 0 47.29 41.89 3.16 o
5 1 0 190.85 203.21 5.70 o
-6 2 0 33.57 41.22 2.70 o
-4 2 0 5.53 5.37 0.83 o
-2 2 0 319.62 299.93 10.69 o
2 2 0 319.55 297.60 9.80 o
4 2 0 5.54 3.76 0.64 o
6 2 0 33.55 29.26 2.25 o
-5 3 0 21.90 20.68 1.70 o
-3 3 0 588.67 564.37 17.60 o
3 3 0 588.59 551.09 21.10 o
5 3 0 21.85 20.08 1.49 o
-6 4 0 1.17 1.31 1.14 o
-4 4 0 33.28 32.19 1.87 o
4 4 0 33.25 33.92 1.71 o
6 4 0 1.16 2.74 1.86 o
5 5 0 2.68 0.74 1.55 o
-5 1 1 1.10 0.97 0.56 o
-3 1 1 332.84 325.57 20.29 o
-1 1 1 449.54 396.70 3.82 o
1 1 1 306.60 294.75 6.40 o
3 1 1 81.89 69.46 4.63 o
-6 2 1 89.73 111.04 6.54 o
-4 2 1 5.30 6.04 1.03 o
-2 2 1 289.62 267.09 7.56 o
2 2 1 1977.02 1884.20 79.30 o
4 2 1 38.56 35.58 2.25 o
6 2 1 1.28 4.78 3.00 o
-5 3 1 1.20 1.60 0.66 o
-3 3 1 449.35 463.75 13.14 o
3 3 1 65.55 55.89 1.52 o
5 3 1 155.86 141.92 8.13 o
-6 4 1 20.83 21.12 2.01 o
-4 4 1 1.09 0.81 0.62 o
6 4 1 0.57 2.08 1.19 o
-5 5 1 1.47 1.75 1.64 o
5 5 1 1.74 1.35 1.36 o
-4 0 2 40.78 41.42 3.14 o
-2 0 2 205.46 218.48 2.25 o
0 0 2 524.11 496.20 8.66 o
2 0 2 470.18 606.65 4.20 o
-5 1 2 9.03 8.52 1.36 o
-3 1 2 10.56 11.97 0.80 o
1 1 2 492.37 500.30 6.09 o
3 1 2 158.80 162.16 4.82 o
-6 2 2 47.00 52.80 3.09 o
-4 2 2 16.31 16.55 1.40 o
-2 2 2 2.34 2.20 0.49 o
2 2 2 317.44 306.39 8.15 o
4 2 2 120.67 114.58 7.64 o
-5 3 2 8.90 7.96 2.82 o
-3 3 2 160.40 165.83 3.83 o
3 3 2 6.20 6.47 0.64 o
5 3 2 2.78 2.16 1.34 o
-6 4 2 1.70 2.88 1.24 o
-4 4 2 258.87 325.81 12.64 o
4 4 2 10.19 10.44 1.35 o
6 4 2 3.01 5.53 1.52 o
5 5 2 7.92 9.53 2.84 o
-5 1 3 0.34 3.35 1.18 o
-3 1 3 32.03 36.80 0.83 o
-1 1 3 593.15 606.32 12.93 o
1 1 3 533.06 544.16 16.61 o
3 1 3 59.84 55.90 3.26 o
-6 2 3 2.76 2.13 1.04 o
-4 2 3 170.65 199.86 6.78 o
-2 2 3 75.09 83.34 6.34 o
0 2 3 436.13 444.74 4.86 o
2 2 3 444.94 499.87 6.99 o
4 2 3 294.19 290.34 12.44 o
-5 3 3 0.11 2.29 1.17 o
-3 3 3 33.88 38.18 2.44 o
1 3 3 485.48 522.63 14.49 o
3 3 3 93.22 100.32 5.32 o
5 3 3 2.16 1.10 0.71 o
-6 4 3 1.68 1.23 0.92 o
-4 4 3 31.79 28.35 3.44 o
2 4 3 28.10 26.41 1.29 o
4 4 3 25.17 21.70 1.50 o
5 5 3 1.91 1.78 0.76 o
-4 0 4 4.64 5.51 1.19 o
-2 0 4 1220.17 1329.22 34.27 o
0 0 4 336.55 342.15 8.68 o
2 0 4 177.72 184.94 4.24 o
-5 1 4 1.77 2.87 1.35 o
-3 1 4 50.05 54.44 1.67 o
-1 1 4 225.87 221.32 5.50 o
1 1 4 108.75 100.33 3.73 o
3 1 4 147.75 147.12 6.26 o
-6 2 4 1.28 0.99 2.19 o
-4 2 4 18.82 19.63 1.54 o
-2 2 4 357.77 376.40 12.69 o
0 2 4 64.08 61.90 2.47 o
2 2 4 60.51 64.82 0.87 o
4 2 4 164.70 150.27 3.03 o
-5 3 4 35.58 48.62 2.83 o
-3 3 4 3.49 2.62 1.43 o
1 3 4 728.77 775.56 20.34 o
3 3 4 40.87 41.75 1.13 o
5 3 4 2.42 1.63 0.79 o
-4 4 4 151.12 174.51 5.10 o
2 4 4 14.48 15.88 0.89 o
4 4 4 18.53 16.37 1.52 o
5 5 4 9.43 10.31 2.44 o
-5 1 5 26.50 26.49 1.95 o
-3 1 5 1.16 1.71 0.35 o
-1 1 5 35.94 39.08 0.83 o
1 1 5 127.12 131.96 2.28 o
3 1 5 103.23 95.27 4.66 o
-4 2 5 0.57 0.97 0.65 o
-2 2 5 372.69 378.94 14.08 o
0 2 5 78.22 87.87 2.12 o
2 2 5 119.56 119.63 1.56 o
4 2 5 29.03 29.15 2.41 o
-5 3 5 45.92 58.26 2.53 o
-3 3 5 2.07 1.62 0.84 o
1 3 5 184.02 216.32 4.98 o
3 3 5 135.91 143.39 6.13 o
5 3 5 13.80 11.87 2.00 o
2 4 5 12.76 11.08 1.63 o
4 4 5 1.73 0.92 0.94 o
3 5 5 2.61 2.95 5.40 o
-4 0 6 18.64 22.14 4.59 o
-2 0 6 198.61 215.98 2.18 o
0 0 6 96.62 109.28 1.44 o
-5 1 6 0.38 2.21 1.06 o
-3 1 6 201.68 241.86 4.05 o
-1 1 6 54.27 56.91 1.68 o
1 1 6 30.90 30.58 1.09 o
3 1 6 522.70 546.55 6.83 o
-4 2 6 5.65 5.43 1.93 o
-2 2 6 80.05 100.55 3.83 o
0 2 6 18.16 18.25 1.20 o
2 2 6 28.85 26.08 1.63 o
4 2 6 0.31 0.92 1.69 o
-5 3 6 44.65 51.50 3.07 o
-3 3 6 11.52 11.20 1.44 o
1 3 6 38.80 40.91 2.33 o
3 3 6 4.75 4.52 1.52 o
2 4 6 31.42 36.09 3.26 o
4 4 6 11.76 13.54 1.89 o
3 5 6 15.27 25.09 3.29 o
-5 1 7 1.83 1.86 1.72 o
-3 1 7 42.04 44.33 2.02 o
-1 1 7 3.23 2.39 0.68 o
1 1 7 18.78 20.41 1.40 o
3 1 7 26.37 18.69 2.12 o
-4 2 7 0.30 1.23 2.35 o
-2 2 7 2.48 1.83 0.68 o
0 2 7 128.44 140.40 3.14 o
2 2 7 73.63 80.94 3.39 o
4 2 7 24.58 27.55 3.53 o
1 3 7 24.62 26.02 4.28 o
3 3 7 45.50 49.45 2.75 o
2 4 7 18.24 20.88 1.98 o
3 5 7 1.40 0.84 1.35 o
-4 0 8 55.12 53.62 3.42 o
-2 0 8 8.07 8.12 1.97 o
0 0 8 2.84 4.60 1.77 o
-3 1 8 97.78 109.14 3.35 o
-1 1 8 2.86 2.54 0.77 o
1 1 8 3.46 4.01 1.00 o
-4 2 8 17.30 13.19 3.61 o
-2 2 8 1.06 1.41 1.09 o
0 2 8 19.96 14.93 2.68 o
2 2 8 102.44 109.04 3.08 o
1 3 8 13.17 12.80 1.74 o
3 3 8 5.81 4.09 1.14 o
2 4 8 4.08 2.81 1.17 o
-3 1 9 0.78 1.21 0.78 o
-1 1 9 28.58 27.12 1.75 o
1 1 9 6.35 4.53 1.50 o
-2 2 9 2.45 2.12 1.28 o
0 2 9 3.42 3.20 1.15 o
2 2 9 54.33 56.95 2.67 o
1 3 9 14.62 17.12 2.29 o
0 0 10 2.61 2.00 1.94 o