#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205445.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_2205445_Fobs
loop_
_publ_author_name
'Barnett, Sarah A.'
'Hulme, Ashley T.'
'Tocher, Derek A.'
_publ_section_title
;
 A low-temperature redetermination of metaldehyde
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o857
_journal_page_last               o859
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           79
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.4974
_cell_length_b                   10.4974
_cell_length_c                   4.0967
_exptl_crystal_F_000             192.00
_reflns_d_resolution_high        0.7496
_[local]_cod_data_source_file    ci6537Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' str0339 in I4'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            71.34
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
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 0 2106.72 2286.16 59.09 o
0 2 0 120.02 120.46 1.33 o
2 2 0 1015.75 1005.33 11.35 o
-1 3 0 1359.25 1362.68 15.36 o
1 3 0 158.32 145.05 1.60 o
3 3 0 778.67 784.09 8.49 o
-2 4 0 212.15 226.03 2.47 o
0 4 0 1295.10 1354.95 15.23 o
2 4 0 1386.51 1552.64 16.83 o
4 4 0 44.08 50.46 0.57 o
-3 5 0 332.35 379.04 4.12 o
-1 5 0 340.90 392.57 4.26 o
1 5 0 449.38 476.21 5.16 o
3 5 0 65.06 69.05 0.85 o
5 5 0 375.37 361.16 4.24 o
-4 6 0 216.78 230.96 2.72 o
-2 6 0 239.53 261.74 2.85 o
0 6 0 35.81 41.89 0.48 o
2 6 0 833.06 901.75 9.76 o
4 6 0 5.55 4.10 0.08 o
6 6 0 120.68 108.69 1.31 o
-5 7 0 62.77 65.21 0.91 o
-3 7 0 214.13 225.83 2.67 o
-1 7 0 242.61 223.52 2.64 o
1 7 0 211.56 215.77 2.36 o
3 7 0 200.45 196.94 2.16 o
5 7 0 341.16 335.59 3.95 o
7 7 0 652.97 641.33 9.85 o
-6 8 0 44.03 45.87 0.77 o
-4 8 0 535.31 511.60 6.76 o
-2 8 0 0.22 0.33 0.06 o
0 8 0 120.79 128.89 1.61 o
2 8 0 296.43 319.11 3.48 o
4 8 0 10.59 7.69 0.14 o
6 8 0 139.02 131.15 1.78 o
8 8 0 35.29 35.54 0.63 o
-7 9 0 24.17 20.29 0.40 o
-5 9 0 92.90 85.39 1.38 o
-3 9 0 81.12 77.70 1.08 o
-1 9 0 509.85 479.65 6.34 o
1 9 0 34.77 29.61 0.44 o
3 9 0 541.94 547.21 6.42 o
5 9 0 15.55 18.32 0.31 o
7 9 0 38.02 37.34 0.67 o
9 9 0 9.74 10.09 0.26 o
-8 10 0 12.50 12.68 0.29 o
-6 10 0 3.78 5.00 0.15 o
-4 10 0 1.58 1.09 0.08 o
-2 10 0 501.17 474.66 6.28 o
0 10 0 61.18 59.06 0.84 o
2 10 0 75.65 66.82 0.94 o
4 10 0 18.98 13.18 0.33 o
6 10 0 8.47 9.78 0.31 o
8 10 0 5.16 6.70 0.21 o
-7 11 0 2.21 2.12 0.11 o
-5 11 0 0.53 1.07 0.10 o
-3 11 0 6.28 5.14 0.15 o
-1 11 0 75.39 69.21 0.98 o
1 11 0 30.53 36.13 0.55 o
3 11 0 15.89 12.91 0.34 o
5 11 0 21.93 21.44 0.50 o
7 11 0 103.34 109.86 2.25 o
-6 12 0 22.58 22.85 0.54 o
-4 12 0 17.53 17.68 0.36 o
-2 12 0 4.11 4.16 0.14 o
0 12 0 0.01 0.06 0.04 o
2 12 0 18.76 18.31 0.45 o
4 12 0 18.36 20.46 0.49 o
6 12 0 3.35 4.73 0.31 o
-3 13 0 21.18 19.50 0.39 o
-1 13 0 24.27 28.09 0.64 o
1 13 0 57.17 59.97 1.23 o
3 13 0 0.03 0.06 0.06 o
0 1 1 5088.86 4211.93 52.74 o
-1 2 1 905.97 946.49 7.35 o
1 2 1 118.32 106.78 0.91 o
-2 3 1 303.14 320.99 2.47 o
0 3 1 72.60 74.94 0.62 o
2 3 1 340.70 346.05 2.78 o
-3 4 1 367.78 394.07 3.14 o
-1 4 1 249.68 245.34 1.98 o
1 4 1 643.62 696.13 5.33 o
3 4 1 929.54 988.83 7.58 o
-4 5 1 304.38 319.20 2.55 o
-2 5 1 576.88 613.43 5.13 o
0 5 1 1059.06 1124.99 9.01 o
2 5 1 383.32 406.82 3.12 o
4 5 1 14.21 9.51 0.12 o
-5 6 1 107.61 114.06 1.15 o
-3 6 1 171.27 184.73 1.57 o
-1 6 1 35.65 32.33 0.30 o
1 6 1 232.86 243.24 1.87 o
3 6 1 182.87 182.72 1.43 o
5 6 1 0.48 0.59 0.03 o
-6 7 1 291.02 280.24 2.64 o
-4 7 1 207.26 192.19 1.82 o
-2 7 1 259.23 267.12 2.25 o
0 7 1 18.74 13.98 0.15 o
2 7 1 476.29 484.31 3.90 o
4 7 1 81.93 81.12 0.71 o
6 7 1 384.56 367.71 3.45 o
-7 8 1 97.66 101.19 0.99 o
-5 8 1 171.65 159.35 1.52 o
-3 8 1 64.11 62.32 0.66 o
-1 8 1 12.44 10.60 0.12 o
1 8 1 13.44 12.56 0.14 o
3 8 1 194.58 198.40 1.79 o
5 8 1 109.41 106.79 1.12 o
7 8 1 125.95 120.48 1.17 o
-8 9 1 34.61 33.91 0.44 o
-6 9 1 1.19 0.70 0.05 o
-4 9 1 90.63 84.15 0.84 o
-2 9 1 476.16 447.22 4.18 o
0 9 1 220.99 216.36 2.04 o
2 9 1 213.12 222.81 2.26 o
4 9 1 65.51 62.79 0.63 o
6 9 1 7.62 8.29 0.14 o
8 9 1 21.12 22.05 0.35 o
-7 10 1 24.28 22.92 0.32 o
-5 10 1 11.91 13.14 0.20 o
-3 10 1 90.62 91.82 0.97 o
-1 10 1 190.78 173.32 1.77 o
1 10 1 21.23 22.97 0.26 o
3 10 1 202.79 187.45 1.79 o
5 10 1 32.26 36.40 0.46 o
7 10 1 2.61 2.71 0.08 o
9 10 1 52.88 56.78 1.22 o
-8 11 1 16.66 17.69 0.61 o
-6 11 1 48.60 49.35 0.61 o
-4 11 1 26.14 23.98 0.30 o
-2 11 1 55.91 51.96 0.63 o
0 11 1 6.05 6.52 0.13 o
2 11 1 12.36 14.96 0.24 o
4 11 1 17.13 17.57 0.28 o
6 11 1 3.69 4.06 0.12 o
8 11 1 92.16 103.45 2.15 o
-5 12 1 18.14 18.36 0.27 o
-3 12 1 32.28 31.97 0.42 o
-1 12 1 15.79 15.08 0.23 o
1 12 1 2.79 3.54 0.10 o
3 12 1 32.67 32.78 0.52 o
5 12 1 12.86 13.84 0.32 o
-2 13 1 24.63 24.57 0.34 o
0 13 1 74.82 79.82 1.02 o
2 13 1 1.84 2.19 0.09 o
4 13 1 29.73 33.26 1.10 o
0 0 2 2824.77 2941.96 44.98 o
1 1 2 249.36 276.04 2.13 o
0 2 2 16.07 16.73 0.17 o
2 2 2 141.11 146.84 1.20 o
-1 3 2 191.97 216.03 1.67 o
1 3 2 259.27 261.66 2.10 o
3 3 2 78.86 82.80 0.69 o
-2 4 2 453.68 449.39 3.81 o
0 4 2 264.48 267.54 2.17 o
2 4 2 583.29 587.37 4.72 o
4 4 2 65.26 61.96 0.62 o
-3 5 2 446.40 454.53 4.04 o
-1 5 2 98.65 94.37 0.89 o
1 5 2 595.93 603.72 5.45 o
3 5 2 209.62 205.97 1.82 o
5 5 2 133.93 132.47 1.21 o
-4 6 2 61.39 58.96 0.57 o
-2 6 2 227.62 218.28 1.96 o
0 6 2 98.70 96.60 0.97 o
2 6 2 356.78 360.40 3.07 o
4 6 2 1.65 1.48 0.05 o
6 6 2 52.60 45.16 0.48 o
-5 7 2 44.17 42.05 0.44 o
-3 7 2 33.11 30.50 0.31 o
-1 7 2 90.74 87.17 0.93 o
1 7 2 49.11 48.72 0.51 o
3 7 2 37.25 36.97 0.40 o
5 7 2 102.18 96.93 1.03 o
7 7 2 244.69 233.91 2.39 o
-6 8 2 48.60 49.97 0.53 o
-4 8 2 193.89 179.31 1.71 o
-2 8 2 19.49 18.81 0.23 o
0 8 2 48.66 44.58 0.51 o
2 8 2 114.61 109.80 1.07 o
4 8 2 81.16 82.69 0.89 o
6 8 2 13.46 12.40 0.19 o
8 8 2 27.60 28.39 0.36 o
-7 9 2 17.54 16.74 0.24 o
-5 9 2 25.52 23.87 0.28 o
-3 9 2 84.66 83.20 0.89 o
-1 9 2 130.08 118.57 1.17 o
1 9 2 84.39 83.72 0.97 o
3 9 2 255.67 252.39 2.58 o
5 9 2 21.14 23.70 0.33 o
7 9 2 5.64 5.39 0.11 o
9 9 2 17.54 19.02 0.35 o
-8 10 2 6.06 7.75 0.30 o
-6 10 2 64.92 67.24 0.74 o
-4 10 2 0.25 0.16 0.04 o
-2 10 2 185.53 178.46 1.84 o
0 10 2 11.75 12.09 0.18 o
2 10 2 49.71 46.80 0.58 o
4 10 2 4.33 3.47 0.10 o
6 10 2 4.23 5.14 0.13 o
8 10 2 0.07 0.19 0.06 o
-5 11 2 75.70 78.94 0.95 o
-3 11 2 19.33 19.07 0.26 o
-1 11 2 12.16 10.98 0.17 o
1 11 2 13.14 15.22 0.23 o
3 11 2 33.66 32.66 0.43 o
5 11 2 29.85 31.80 0.43 o
-4 12 2 10.16 11.62 0.30 o
-2 12 2 15.32 16.27 0.26 o
0 12 2 2.86 2.98 0.09 o
2 12 2 28.90 30.28 0.44 o
4 12 2 100.50 111.92 2.20 o
0 1 3 131.04 140.14 1.10 o
-1 2 3 148.42 147.04 1.34 o
1 2 3 6.00 5.75 0.10 o
-2 3 3 82.30 87.44 0.78 o
0 3 3 30.27 27.51 0.36 o
2 3 3 64.28 62.30 0.60 o
-3 4 3 237.57 226.92 2.05 o
-1 4 3 45.09 44.68 0.44 o
1 4 3 339.49 344.09 3.11 o
3 4 3 122.43 112.09 1.14 o
-4 5 3 102.05 100.54 1.00 o
-2 5 3 305.85 294.28 2.81 o
0 5 3 178.60 170.45 1.65 o
2 5 3 382.36 382.68 3.70 o
4 5 3 1.87 1.67 0.06 o
-5 6 3 11.83 11.80 0.20 o
-3 6 3 139.65 133.97 1.32 o
-1 6 3 19.23 18.81 0.25 o
1 6 3 205.26 208.37 2.17 o
3 6 3 62.28 61.21 0.69 o
5 6 3 9.81 10.29 0.16 o
-6 7 3 96.28 94.53 1.03 o
-4 7 3 7.95 6.54 0.12 o
-2 7 3 27.04 26.49 0.31 o
0 7 3 5.23 5.09 0.10 o
2 7 3 62.81 60.25 0.73 o
4 7 3 59.20 55.08 0.63 o
6 7 3 22.58 20.34 0.26 o
-7 8 3 27.32 28.80 0.40 o
-5 8 3 66.41 64.80 0.79 o
-3 8 3 34.30 31.56 0.36 o
-1 8 3 4.24 5.05 0.10 o
1 8 3 55.14 51.75 0.70 o
3 8 3 78.57 76.51 0.91 o
5 8 3 31.74 32.05 0.44 o
7 8 3 11.31 10.96 0.18 o
-6 9 3 0.40 0.42 0.05 o
-4 9 3 36.36 34.45 0.42 o
-2 9 3 96.85 91.66 0.93 o
0 9 3 32.19 31.59 0.42 o
2 9 3 93.22 92.09 1.09 o
4 9 3 49.08 51.58 0.65 o
6 9 3 11.66 12.00 0.24 o
-5 10 3 41.48 42.50 0.76 o
-3 10 3 27.26 29.07 0.37 o
-1 10 3 3.78 3.75 0.10 o
1 10 3 31.82 34.73 0.46 o
3 10 3 29.76 29.35 0.43 o
5 10 3 16.39 16.74 0.50 o
-4 11 3 16.19 17.08 0.58 o
-2 11 3 21.45 22.62 0.40 o
0 11 3 8.38 8.65 0.18 o
2 11 3 16.74 17.73 0.40 o
0 0 4 10.14 11.56 0.33 o
1 1 4 21.62 18.13 0.25 o
0 2 4 7.25 6.96 0.13 o
2 2 4 7.21 8.20 0.15 o
-1 3 4 23.31 25.02 0.30 o
1 3 4 119.57 118.50 1.38 o
3 3 4 15.04 14.67 0.24 o
-2 4 4 213.05 199.38 2.09 o
0 4 4 29.20 28.66 0.36 o
2 4 4 125.02 126.80 1.48 o
4 4 4 28.82 27.06 0.39 o
-3 5 4 155.31 152.44 1.62 o
-1 5 4 30.26 30.42 0.41 o
1 5 4 195.87 198.22 2.08 o
3 5 4 67.04 62.16 0.77 o
5 5 4 23.81 22.64 0.34 o
-4 6 4 37.33 36.41 0.45 o
-2 6 4 65.31 64.04 0.73 o
0 6 4 32.64 30.18 0.42 o
2 6 4 119.54 124.14 1.43 o
4 6 4 0.51 0.57 0.06 o
6 6 4 8.51 8.83 0.17 o
-5 7 4 25.72 25.95 0.41 o
-3 7 4 21.04 20.75 0.29 o
-1 7 4 24.50 22.93 0.31 o
1 7 4 7.89 8.32 0.17 o
3 7 4 6.07 6.41 0.15 o
5 7 4 5.10 5.53 0.16 o
-4 8 4 34.76 34.95 0.59 o
-2 8 4 10.01 10.49 0.20 o
0 8 4 5.68 6.39 0.14 o
2 8 4 34.67 36.50 0.49 o
4 8 4 52.73 58.37 1.29 o
-3 9 4 35.12 38.12 1.21 o
-1 9 4 2.73 3.13 0.14 o
1 9 4 47.23 51.64 0.94 o
3 9 4 43.46 48.18 1.55 o
0 1 5 36.13 31.89 0.57 o
-1 2 5 29.05 29.34 0.53 o
1 2 5 0.54 0.75 0.07 o
-2 3 5 34.21 34.90 0.60 o
0 3 5 13.75 13.15 0.30 o
2 3 5 26.66 27.74 0.48 o
-3 4 5 49.22 51.20 0.92 o
-1 4 5 27.22 26.59 0.56 o
1 4 5 75.54 80.56 2.30 o
3 4 5 7.37 7.26 0.19 o
0 5 5 16.21 16.96 0.68 o
2 5 5 57.51 66.88 1.38 o