#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205431.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_2205431_Fobs
loop_
_publ_author_name
'Shallard-Brown, Howard A.'
'Watkin, David J.'
'Cowley, Andrew R.'
_publ_section_title
;
 Ethyl propionate at 185K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1118
_journal_page_last               o1120
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           135
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_audit_creation_date             05-01-31
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.5153(3)
_cell_length_b                   9.5153(3)
_cell_length_c                   6.8933(2)
_[local]_cod_data_source_file    cf6408Isup2.hkl
_[local]_cod_data_source_block   I
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 2 0 31.80 19.91 0.70 o
1 3 0 97.20 93.78 1.20 o
2 3 0 213.20 223.96 2.60 o
3 3 0 4066.10 4011.00 87.70 o
0 4 0 1533.90 1436.70 30.60 o
1 4 0 982.60 973.71 17.20 o
2 4 0 34.90 28.35 0.60 o
3 4 0 13.30 17.91 0.50 o
4 4 0 390.20 378.94 6.20 o
1 5 0 471.00 449.01 5.50 o
2 5 0 181.30 169.33 2.40 o
3 5 0 101.80 98.94 1.60 o
4 5 0 115.10 109.37 1.70 o
5 5 0 230.30 214.46 4.60 o
0 6 0 109.40 127.70 3.60 o
1 6 0 0.80 0.29 1.07 o
2 6 0 138.70 128.79 1.90 o
3 6 0 0.40 1.83 0.63 o
4 6 0 60.50 60.98 1.20 o
5 6 0 8.50 5.15 0.80 o
6 6 0 263.50 265.34 6.60 o
1 7 0 9.60 9.96 0.70 o
2 7 0 537.40 528.65 7.70 o
3 7 0 31.00 31.43 0.90 o
4 7 0 24.10 26.85 0.90 o
5 7 0 209.50 213.28 3.70 o
6 7 0 2.40 2.75 0.80 o
7 7 0 47.20 51.24 2.30 o
0 8 0 37.80 39.83 1.40 o
1 8 0 163.40 168.84 2.50 o
2 8 0 81.30 78.53 1.60 o
3 8 0 183.80 174.16 2.90 o
4 8 0 91.40 95.37 2.20 o
5 8 0 0.50 0.51 1.41 o
6 8 0 11.00 12.88 1.20 o
7 8 0 1.70 0.13 1.50 o
8 8 0 5.20 0.82 2.30 o
1 9 0 -0.10 0.12 0.38 o
2 9 0 91.10 88.78 2.10 o
3 9 0 10.50 11.77 1.20 o
4 9 0 0.10 0.35 0.57 o
5 9 0 -0.50 0.01 1.56 o
6 9 0 -0.40 1.01 2.02 o
7 9 0 3.90 0.35 1.70 o
8 9 0 4.10 1.11 2.20 o
0 10 0 11.80 10.20 1.40 o
1 10 0 6.30 7.09 1.10 o
2 10 0 1.60 3.47 1.30 o
3 10 0 17.90 18.57 1.60 o
4 10 0 4.00 2.15 1.20 o
5 10 0 19.20 15.47 1.90 o
6 10 0 -1.00 2.54 5.60 o
7 10 0 9.20 8.06 2.80 o
1 11 0 1.00 0.66 2.40 o
2 11 0 1.70 1.46 1.10 o
3 11 0 6.90 6.57 1.70 o
4 11 0 6.20 7.42 2.20 o
5 11 0 4.10 0.11 3.20 o
0 12 0 8.30 11.64 2.10 o
1 12 0 3.10 2.91 1.40 o
2 12 0 2.20 0.49 1.50 o
0 2 1 5692.10 6434.98 83.30 o
1 2 1 404.50 444.28 5.32 o
1 3 1 100.05 101.08 1.30 o
2 3 1 955.55 975.07 11.70 o
0 4 1 799.20 800.97 9.80 o
1 4 1 2.25 4.02 0.35 o
2 4 1 268.65 241.53 3.36 o
3 4 1 638.90 572.96 7.71 o
1 5 1 650.60 610.80 8.18 o
2 5 1 516.95 511.36 6.81 o
3 5 1 603.40 578.55 6.86 o
4 5 1 52.55 49.40 1.05 o
0 6 1 36.40 42.08 2.50 o
1 6 1 2.35 0.97 0.50 o
2 6 1 136.80 119.06 1.90 o
3 6 1 41.15 40.24 0.85 o
4 6 1 16.35 13.33 0.75 o
5 6 1 66.25 61.13 1.35 o
1 7 1 265.00 254.32 3.40 o
2 7 1 3.85 3.93 0.65 o
3 7 1 99.70 93.46 1.75 o
4 7 1 28.80 23.48 1.00 o
5 7 1 -0.20 0.20 0.63 o
6 7 1 40.25 37.01 1.30 o
0 8 1 545.20 510.00 6.80 o
1 8 1 0.40 0.40 0.89 o
2 8 1 221.15 212.33 3.25 o
3 8 1 0.40 1.22 1.24 o
4 8 1 4.35 3.64 0.92 o
5 8 1 19.60 17.28 1.15 o
6 8 1 0.65 0.53 1.09 o
7 8 1 8.35 6.39 1.56 o
1 9 1 44.15 42.71 1.15 o
2 9 1 58.25 57.17 1.35 o
3 9 1 -0.20 0.02 0.98 o
4 9 1 18.85 21.16 1.20 o
5 9 1 2.75 0.55 1.30 o
6 9 1 6.00 6.11 1.40 o
7 9 1 1.90 0.29 3.55 o
8 9 1 10.20 7.35 3.06 o
0 10 1 2.50 3.68 0.90 o
1 10 1 3.85 6.86 1.10 o
2 10 1 1.00 0.99 2.30 o
3 10 1 19.15 15.92 1.55 o
4 10 1 0.35 0.70 1.46 o
5 10 1 0.90 0.28 2.52 o
6 10 1 5.80 5.84 2.60 o
7 10 1 14.10 12.17 3.11 o
1 11 1 -0.55 0.13 1.79 o
2 11 1 7.90 6.96 1.50 o
3 11 1 1.75 1.39 1.71 o
4 11 1 0.65 0.88 1.55 o
5 11 1 5.65 8.14 2.70 o
0 12 1 5.80 4.45 1.60 o
1 12 1 -0.50 0.02 1.98 o
2 12 1 7.90 4.52 2.25 o
1 1 2 5333.70 5649.99 60.60 o
0 2 2 2304.50 2437.27 28.00 o
1 2 2 628.30 714.64 7.55 o
2 2 2 13.80 11.17 0.50 o
1 3 2 106.85 109.63 1.56 o
2 3 2 118.60 124.02 1.70 o
3 3 2 1358.30 1277.94 24.00 o
0 4 2 545.50 508.74 7.40 o
1 4 2 559.60 584.03 8.27 o
2 4 2 28.15 25.76 0.60 o
3 4 2 10.35 8.10 0.55 o
4 4 2 193.50 199.06 2.70 o
1 5 2 201.10 209.89 2.55 o
2 5 2 105.65 96.13 1.50 o
3 5 2 62.85 66.16 1.10 o
4 5 2 72.30 80.12 1.30 o
5 5 2 140.00 147.74 2.10 o
0 6 2 18.30 18.02 0.80 o
1 6 2 0.75 0.15 0.81 o
2 6 2 80.95 79.78 1.35 o
3 6 2 1.55 2.02 0.50 o
4 6 2 36.50 37.65 0.90 o
5 6 2 3.00 3.22 0.55 o
6 6 2 212.40 218.82 3.80 o
1 7 2 2.90 3.52 0.60 o
2 7 2 378.15 388.80 5.76 o
3 7 2 12.70 13.34 0.75 o
4 7 2 20.00 19.79 0.95 o
5 7 2 152.60 156.30 2.85 o
6 7 2 2.90 2.52 0.75 o
7 7 2 34.30 39.67 1.80 o
0 8 2 24.70 27.91 0.80 o
1 8 2 112.90 119.24 1.90 o
2 8 2 49.75 53.91 1.35 o
3 8 2 119.35 124.82 2.35 o
4 8 2 63.25 66.94 1.55 o
5 8 2 1.10 0.46 0.99 o
6 8 2 8.55 9.48 1.30 o
7 8 2 -0.25 0.07 2.47 o
8 8 2 0.80 0.81 4.47 o
1 9 2 -0.75 0.23 0.89 o
2 9 2 67.70 64.08 1.70 o
3 9 2 9.25 11.33 1.05 o
4 9 2 0.05 0.25 2.20 o
5 9 2 -0.55 0.02 2.32 o
6 9 2 1.55 1.07 1.78 o
7 9 2 1.85 0.25 2.92 o
0 10 2 8.00 9.39 1.10 o
1 10 2 6.55 4.97 1.10 o
2 10 2 1.55 2.95 1.16 o
3 10 2 17.00 13.94 1.75 o
4 10 2 1.15 1.84 1.35 o
5 10 2 15.20 12.56 2.16 o
6 10 2 1.10 2.04 1.48 o
1 11 2 -1.15 0.31 2.08 o
2 11 2 5.10 1.10 1.67 o
3 11 2 2.15 4.77 1.92 o
4 11 2 6.70 6.11 2.24 o
0 12 2 9.40 8.81 2.30 o
0 2 3 1016.80 1044.55 10.90 o
1 2 3 7.00 3.88 0.35 o
1 3 3 8.65 11.19 0.40 o
2 3 3 365.35 382.76 5.16 o
0 4 3 215.10 183.86 2.50 o
1 4 3 7.45 11.45 0.40 o
2 4 3 121.50 113.49 1.70 o
3 4 3 222.05 220.17 3.15 o
1 5 3 237.50 219.39 3.21 o
2 5 3 145.90 153.04 2.01 o
3 5 3 222.85 240.02 3.40 o
4 5 3 57.90 57.01 1.26 o
0 6 3 24.50 21.28 1.30 o
1 6 3 -0.35 0.03 0.71 o
2 6 3 92.70 88.78 1.73 o
3 6 3 28.25 29.04 1.05 o
4 6 3 17.65 18.90 0.86 o
5 6 3 40.45 37.50 1.15 o
1 7 3 116.00 115.32 2.35 o
2 7 3 0.75 0.05 1.11 o
3 7 3 54.20 54.81 1.26 o
4 7 3 14.85 16.83 1.06 o
5 7 3 1.35 0.35 1.27 o
6 7 3 16.45 17.14 1.15 o
0 8 3 254.40 262.44 4.50 o
1 8 3 2.80 2.41 0.80 o
2 8 3 105.50 108.55 2.31 o
3 8 3 1.65 1.17 0.71 o
4 8 3 0.15 2.19 1.90 o
5 8 3 9.60 6.13 1.47 o
6 8 3 0.45 0.17 1.70 o
7 8 3 6.60 4.54 2.00 o
1 9 3 28.90 31.42 1.35 o
2 9 3 30.70 35.01 1.60 o
3 9 3 -0.85 0.08 1.69 o
4 9 3 9.05 9.31 1.50 o
5 9 3 0.85 0.32 1.61 o
6 9 3 0.95 3.70 2.81 o
7 9 3 5.70 0.13 3.34 o
0 10 3 5.40 4.39 1.20 o
1 10 3 4.65 3.55 1.81 o
2 10 3 -0.65 0.46 2.31 o
3 10 3 9.80 8.81 1.71 o
4 10 3 0.25 0.16 2.68 o
5 10 3 0.90 0.25 2.36 o
1 11 3 0.25 0.11 2.15 o
2 11 3 2.85 3.70 1.86 o
3 11 3 0.70 0.50 3.46 o
0 0 4 10052.10 5822.84 277.70 x
1 1 4 1329.10 1334.35 13.50 o
0 2 4 610.50 629.46 5.90 o
1 2 4 120.05 128.10 1.50 o
2 2 4 27.00 27.46 0.60 o
1 3 4 52.30 51.51 0.90 o
2 3 4 36.60 32.78 0.85 o
3 3 4 207.40 184.16 3.60 o
0 4 4 51.00 52.72 0.80 o
1 4 4 154.65 150.93 2.40 o
2 4 4 12.75 12.00 0.50 o
3 4 4 3.95 1.82 0.60 o
4 4 4 41.70 41.68 1.20 o
1 5 4 37.35 39.16 0.85 o
2 5 4 25.85 22.42 0.76 o
3 5 4 17.10 19.99 0.85 o
4 5 4 24.15 26.23 0.95 o
5 5 4 54.50 66.19 1.60 o
0 6 4 1.40 0.23 0.80 o
1 6 4 0.65 0.24 1.06 o
2 6 4 24.45 24.09 0.86 o
3 6 4 1.75 2.00 1.16 o
4 6 4 15.65 16.16 1.15 o
5 6 4 -0.15 0.76 1.48 o
6 6 4 95.20 100.24 3.10 o
1 7 4 0.20 0.16 1.23 o
2 7 4 147.50 154.06 3.39 o
3 7 4 2.75 3.63 0.75 o
4 7 4 9.65 8.65 0.96 o
5 7 4 62.85 65.05 2.30 o
6 7 4 1.50 1.38 1.51 o
7 7 4 15.70 17.37 1.80 o
0 8 4 13.30 12.57 1.10 o
1 8 4 40.95 45.87 1.50 o
2 8 4 20.20 22.17 1.46 o
3 8 4 44.45 49.53 1.90 o
4 8 4 22.50 26.01 1.61 o
5 8 4 1.10 0.40 1.40 o
6 8 4 6.00 4.03 1.70 o
7 8 4 1.60 0.00 3.15 o
1 9 4 0.75 0.40 1.19 o
2 9 4 23.60 25.99 1.97 o
3 9 4 5.55 5.86 1.75 o
4 9 4 1.10 0.19 1.56 o
5 9 4 0.70 0.01 2.50 o
6 9 4 2.00 1.02 2.50 o
0 10 4 3.60 4.43 1.80 o
1 10 4 1.40 1.87 2.03 o
2 10 4 1.40 1.50 2.08 o
3 10 4 4.55 5.99 2.56 o
4 10 4 3.15 0.89 2.26 o
1 11 4 2.55 0.02 2.82 o
0 2 5 202.90 189.45 2.50 o
1 2 5 8.10 5.80 0.50 o
1 3 5 8.85 8.50 0.50 o
2 3 5 45.30 50.59 1.00 o
0 4 5 47.40 48.47 0.90 o
1 4 5 1.95 1.40 0.55 o
2 4 5 35.30 34.99 0.85 o
3 4 5 57.90 66.22 1.65 o
1 5 5 49.90 50.36 1.15 o
2 5 5 45.90 50.80 1.26 o
3 5 5 74.75 78.40 1.96 o
4 5 5 24.80 24.50 1.16 o
0 6 5 4.90 3.89 0.90 o
1 6 5 1.10 0.97 0.53 o
2 6 5 28.30 29.31 1.18 o
3 6 5 14.70 13.15 1.15 o
4 6 5 10.30 10.45 1.25 o
5 6 5 10.55 10.39 1.45 o
1 7 5 31.40 33.00 1.45 o
2 7 5 0.65 0.72 1.72 o
3 7 5 21.55 23.39 1.55 o
4 7 5 5.25 4.64 1.56 o
5 7 5 0.05 0.39 1.60 o
6 7 5 6.05 5.26 1.76 o
0 8 5 90.70 83.96 3.00 o
1 8 5 3.20 1.27 1.41 o
2 8 5 35.20 35.92 1.96 o
3 8 5 0.55 0.42 2.07 o
4 8 5 1.00 1.13 2.07 o
5 8 5 3.10 1.50 2.61 o
6 8 5 0.25 0.01 4.01 o
1 9 5 12.45 13.72 2.16 o
2 9 5 13.75 11.42 3.24 o
3 9 5 -0.10 0.06 2.16 o
4 9 5 0.95 2.41 2.69 o
0 10 5 3.50 3.24 2.30 o
1 10 5 3.00 1.29 3.42 o
2 10 5 4.00 0.05 4.22 o
0 0 6 1595.40 1171.12 62.00 o
1 1 6 233.10 227.66 2.80 o
0 2 6 108.40 107.28 1.80 o
1 2 6 14.00 14.10 0.70 o
2 2 6 7.00 7.28 0.60 o
1 3 6 10.25 9.88 0.65 o
2 3 6 7.25 7.22 0.75 o
3 3 6 54.90 58.05 1.50 o
0 4 6 5.20 6.12 0.40 o
1 4 6 26.25 24.60 1.10 o
2 4 6 4.15 3.76 0.65 o
3 4 6 -0.10 0.62 1.25 o
4 4 6 4.20 6.17 1.50 o
1 5 6 4.60 5.14 1.02 o
2 5 6 3.75 3.32 1.05 o
3 5 6 4.00 3.30 1.22 o
4 5 6 4.55 3.83 1.50 o
5 5 6 19.00 22.44 1.90 o
0 6 6 0.60 1.19 1.55 o
1 6 6 -0.80 0.40 1.51 o
2 6 6 6.70 4.39 1.45 o
3 6 6 0.55 1.21 2.11 o
4 6 6 5.10 6.60 1.73 o
5 6 6 0.85 0.07 1.27 o
6 6 6 23.30 25.73 2.60 o
1 7 6 0.20 0.00 1.61 o
2 7 6 35.40 36.63 2.41 o
3 7 6 0.90 1.79 1.45 o
4 7 6 3.45 2.54 2.00 o
5 7 6 14.75 17.24 2.00 o
0 8 6 5.70 4.08 1.90 o
1 8 6 12.80 11.35 2.72 o
2 8 6 8.25 6.40 2.40 o
3 8 6 9.75 12.63 3.35 o
4 8 6 7.00 6.53 2.16 o
1 9 6 0.25 0.32 2.67 o
0 2 7 32.60 37.04 1.90 o
1 2 7 5.35 6.20 1.05 o
1 3 7 1.85 2.33 1.52 o
2 3 7 2.45 3.34 1.30 o
0 4 7 9.20 11.79 1.60 o
1 4 7 0.05 0.04 2.77 o
2 4 7 6.40 8.42 1.46 o
3 4 7 14.45 16.44 2.00 o
1 5 7 5.70 9.03 1.60 o
2 5 7 9.35 14.13 1.85 o
3 5 7 16.10 19.03 2.05 o
4 5 7 7.55 6.43 2.16 o
0 6 7 -0.30 0.64 3.40 o
1 6 7 -1.30 1.02 2.48 o
2 6 7 4.60 6.87 2.26 o
3 6 7 3.05 3.79 2.38 o
4 6 7 3.25 3.39 2.10 o
1 7 7 6.70 7.28 3.39 o
2 7 7 0.75 0.45 3.17 o
3 7 7 2.75 6.80 2.60 o
0 0 8 210.40 166.23 20.60 o
1 1 8 40.00 37.35 4.00 o
0 2 8 26.90 17.20 2.80 o
1 2 8 3.40 1.33 2.44 o
2 2 8 4.50 2.23 2.30 o
1 3 8 -0.75 1.83 2.51 o
2 3 8 1.20 1.25 3.04 o
3 3 8 4.20 10.32 2.40 o
0 4 8 0.60 0.38 3.87 o
1 4 8 1.80 3.16 2.20 o
2 4 8 0.40 0.96 2.70 o
3 4 8 1.00 0.17 2.30 o
1 5 8 1.70 0.32 3.82 o
2 5 8 -1.15 0.36 2.31 o