#------------------------------------------------------------------------------
#$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $
#$Revision: 75609 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/53/2105329.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_2105329_Fobs
loop_
_publ_author_name
'N\"ather, Christian'
'D\"oring, Cindy'
'Jess, Inke'
'Jones, Peter G.'
'Taouss, Christina'
_publ_section_title
;
 Thermodynamic and structural relationships between the two polymorphs of
 1,3-dimethylurea
;
_journal_coeditor_code           PS5022
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              70
_journal_page_last               76
_journal_volume                  69
_journal_year                    2013
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.8522
_cell_length_b                   4.9102
_cell_length_c                   4.5766
_exptl_crystal_F_000             96.00
_reflns_d_resolution_high        0.7609
_[local]_cod_data_source_file    ps5022bonnsup3.hkl
_[local]_cod_data_source_block   bonn
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Bonn in P2(1)2(1)2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            32.93
_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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 0 0 817.84 863.92 3.61 o
4 0 0 3.56 3.43 0.07 o
6 0 0 57.11 61.06 0.41 o
8 0 0 0.59 1.44 0.06 o
10 0 0 1.54 1.17 0.07 o
12 0 0 87.57 88.88 0.99 o
14 0 0 41.47 41.52 0.79 o
1 1 0 640.11 637.57 1.58 o
2 1 0 956.10 919.03 3.22 o
3 1 0 1084.24 1083.46 3.75 o
4 1 0 40.76 42.37 0.20 o
5 1 0 44.25 44.89 0.22 o
6 1 0 3.05 3.81 0.06 o
7 1 0 0.27 0.07 0.01 o
8 1 0 0.09 0.13 0.02 o
9 1 0 49.51 50.57 0.33 o
10 1 0 35.76 34.94 0.29 o
11 1 0 34.80 36.22 0.33 o
12 1 0 16.71 16.59 0.20 o
13 1 0 8.84 8.34 0.16 o
14 1 0 6.44 6.15 0.15 o
0 2 0 44.43 41.97 0.33 o
1 2 0 17.49 18.97 0.12 o
2 2 0 143.08 144.56 0.60 o
3 2 0 113.55 133.17 0.43 o
4 2 0 165.81 151.64 0.65 o
5 2 0 215.06 209.53 0.76 o
6 2 0 137.68 139.19 0.64 o
7 2 0 19.43 18.81 0.16 o
8 2 0 83.42 85.79 0.60 o
9 2 0 51.13 52.13 0.45 o
10 2 0 34.41 32.25 0.29 o
11 2 0 0.01 0.03 0.02 o
12 2 0 2.09 2.05 0.08 o
13 2 0 0.80 0.77 0.05 o
1 3 0 11.12 11.56 0.14 o
2 3 0 16.04 14.79 0.13 o
3 3 0 3.65 2.92 0.06 o
4 3 0 1.99 1.90 0.04 o
5 3 0 191.77 195.87 1.49 o
6 3 0 4.50 4.18 0.08 o
7 3 0 231.16 221.54 2.26 o
8 3 0 1.64 1.35 0.05 o
9 3 0 11.31 11.43 0.18 o
10 3 0 0.55 0.57 0.04 o
11 3 0 1.57 1.43 0.07 o
12 3 0 0.69 0.92 0.06 o
0 4 0 1.29 1.32 0.07 o
1 4 0 0.87 0.26 0.03 o
2 4 0 28.29 31.72 0.26 o
3 4 0 27.05 26.37 0.23 o
4 4 0 97.27 93.71 0.99 o
5 4 0 26.83 26.93 0.33 o
6 4 0 14.93 15.25 0.20 o
7 4 0 1.61 1.48 0.07 o
8 4 0 25.71 27.00 0.39 o
9 4 0 7.82 7.08 0.14 o
10 4 0 25.66 24.43 0.48 o
11 4 0 0.72 0.59 0.05 o
1 5 0 39.68 40.21 0.44 o
2 5 0 38.63 40.16 0.52 o
3 5 0 14.68 15.37 0.22 o
4 5 0 1.37 1.32 0.07 o
5 5 0 6.10 6.55 0.15 o
6 5 0 0.02 -0.03 0.03 o
7 5 0 5.58 5.34 0.15 o
8 5 0 1.29 1.43 0.08 o
9 5 0 1.66 1.45 0.08 o
0 6 0 53.76 55.56 1.08 o
1 6 0 1.90 1.87 0.09 o
2 6 0 14.24 14.68 0.26 o
3 6 0 0.01 -0.04 0.04 o
4 6 0 0.62 0.62 0.06 o
5 6 0 3.40 3.66 0.13 o
0 0 1 0.09 0.43 0.04 o
1 0 1 955.20 878.61 3.11 o
2 0 1 8.03 9.79 0.06 o
3 0 1 138.22 140.22 0.58 o
4 0 1 152.78 159.52 0.64 o
5 0 1 0.91 1.94 0.03 o
6 0 1 217.56 237.41 1.22 o
7 0 1 0.95 1.91 0.04 o
8 0 1 105.30 103.51 0.63 o
9 0 1 18.08 17.39 0.16 o
10 0 1 7.32 7.73 0.12 o
11 0 1 4.24 4.10 0.09 o
12 0 1 0.00 0.05 0.03 o
13 0 1 40.56 40.87 0.46 o
14 0 1 0.11 0.21 0.04 o
0 1 1 6.17 7.58 0.04 o
1 1 1 332.66 323.77 0.79 o
2 1 1 206.38 198.85 0.41 o
3 1 1 207.22 217.68 0.54 o
4 1 1 154.33 163.46 0.39 o
5 1 1 173.64 179.37 0.52 o
6 1 1 42.52 43.78 0.15 o
7 1 1 67.65 68.88 0.29 o
8 1 1 6.50 6.98 0.07 o
9 1 1 20.95 20.30 0.14 o
10 1 1 25.83 26.09 0.16 o
11 1 1 29.39 28.89 0.19 o
12 1 1 2.19 2.19 0.06 o
13 1 1 0.10 0.07 0.02 o
0 2 1 191.51 192.31 1.02 o
1 2 1 38.38 39.02 0.21 o
2 2 1 205.03 203.97 0.60 o
3 2 1 97.74 101.10 0.28 o
4 2 1 171.25 182.63 0.46 o
5 2 1 26.25 24.34 0.11 o
6 2 1 19.69 18.28 0.09 o
7 2 1 10.54 11.38 0.08 o
8 2 1 52.45 50.64 0.27 o
9 2 1 16.79 15.92 0.12 o
10 2 1 6.81 6.55 0.08 o
11 2 1 6.39 6.04 0.09 o
12 2 1 7.30 6.95 0.11 o
13 2 1 0.19 0.15 0.02 o
0 3 1 1.62 2.37 0.05 o
1 3 1 170.20 171.87 0.81 o
2 3 1 15.75 17.33 0.16 o
3 3 1 34.40 33.35 0.17 o
4 3 1 0.08 0.04 0.01 o
5 3 1 8.71 7.56 0.07 o
6 3 1 94.85 90.81 0.50 o
7 3 1 0.80 1.04 0.04 o
8 3 1 16.21 14.79 0.14 o
9 3 1 1.29 1.19 0.04 o
10 3 1 2.41 2.27 0.06 o
11 3 1 7.64 8.04 0.11 o
12 3 1 1.85 1.85 0.06 o
0 4 1 37.14 38.22 0.31 o
1 4 1 11.23 10.51 0.09 o
2 4 1 27.55 26.76 0.19 o
3 4 1 35.18 34.59 0.21 o
4 4 1 25.37 25.74 0.19 o
5 4 1 9.47 8.40 0.09 o
6 4 1 1.35 1.27 0.04 o
7 4 1 0.04 0.08 0.02 o
8 4 1 8.40 8.01 0.11 o
9 4 1 17.25 17.70 0.25 o
10 4 1 5.52 6.03 0.10 o
0 5 1 9.93 9.52 0.15 o
1 5 1 15.88 16.67 0.16 o
2 5 1 6.90 6.92 0.09 o
3 5 1 11.61 11.38 0.12 o
4 5 1 5.85 5.75 0.09 o
5 5 1 9.28 8.80 0.11 o
6 5 1 0.89 0.69 0.04 o
7 5 1 7.72 8.76 0.13 o
8 5 1 2.95 3.34 0.08 o
0 6 1 0.14 0.16 0.04 o
1 6 1 12.76 13.37 0.18 o
2 6 1 2.70 2.61 0.07 o
3 6 1 0.05 0.06 0.03 o
4 6 1 4.36 4.67 0.10 o
0 0 2 61.33 55.64 1.11 o
1 0 2 199.20 228.05 1.21 o
2 0 2 46.18 45.74 0.27 o
3 0 2 50.34 51.22 0.33 o
4 0 2 47.60 45.12 0.31 o
5 0 2 13.74 15.09 0.15 o
6 0 2 30.90 29.24 0.21 o
7 0 2 43.15 44.38 0.26 o
8 0 2 0.02 0.06 0.02 o
9 0 2 1.71 1.64 0.05 o
10 0 2 11.32 11.35 0.16 o
11 0 2 7.43 7.04 0.14 o
12 0 2 7.03 6.67 0.14 o
13 0 2 5.57 6.45 0.17 o
0 1 2 132.98 139.26 0.65 o
1 1 2 32.03 33.99 0.16 o
2 1 2 97.10 93.54 0.62 o
3 1 2 107.69 110.56 0.39 o
4 1 2 24.05 21.25 0.09 o
5 1 2 40.73 44.66 0.20 o
6 1 2 6.94 7.67 0.06 o
7 1 2 11.02 10.67 0.08 o
8 1 2 15.16 15.33 0.11 o
9 1 2 25.86 24.63 0.18 o
10 1 2 1.20 0.93 0.03 o
11 1 2 6.96 6.60 0.10 o
12 1 2 5.53 5.25 0.10 o
13 1 2 1.48 1.59 0.06 o
0 2 2 11.78 9.97 0.08 o
1 2 2 42.73 42.24 0.16 o
2 2 2 73.65 76.78 0.23 o
3 2 2 1.92 1.18 0.03 o
4 2 2 35.32 37.00 0.15 o
5 2 2 58.52 55.17 0.30 o
6 2 2 2.61 2.11 0.04 o
7 2 2 18.64 17.60 0.12 o
8 2 2 4.35 3.74 0.06 o
9 2 2 6.25 4.85 0.07 o
10 2 2 13.82 13.51 0.15 o
11 2 2 9.91 10.46 0.13 o
12 2 2 4.44 4.09 0.09 o
0 3 2 49.12 49.64 0.32 o
1 3 2 6.64 6.15 0.07 o
2 3 2 7.79 7.55 0.07 o
3 3 2 27.01 25.01 0.14 o
4 3 2 14.47 13.66 0.11 o
5 3 2 0.57 0.59 0.02 o
6 3 2 23.13 21.82 0.16 o
7 3 2 8.81 7.07 0.08 o
8 3 2 19.18 19.93 0.17 o
9 3 2 5.64 6.10 0.09 o
10 3 2 0.78 0.77 0.04 o
11 3 2 0.02 0.06 0.02 o
0 4 2 15.16 13.66 0.17 o
1 4 2 4.03 4.39 0.07 o
2 4 2 15.28 15.34 0.12 o
3 4 2 0.26 0.32 0.02 o
4 4 2 17.93 16.10 0.16 o
5 4 2 7.96 7.04 0.09 o
6 4 2 8.41 9.54 0.11 o
7 4 2 9.93 10.19 0.13 o
8 4 2 0.89 1.11 0.04 o
9 4 2 0.46 0.34 0.03 o
10 4 2 10.57 11.35 0.26 o
0 5 2 3.33 3.73 0.10 o
1 5 2 1.57 1.20 0.04 o
2 5 2 9.21 8.63 0.11 o
3 5 2 8.79 8.90 0.12 o
4 5 2 4.66 5.15 0.09 o
5 5 2 6.94 6.62 0.11 o
6 5 2 2.28 1.95 0.06 o
7 5 2 1.45 1.49 0.06 o
0 6 2 2.97 2.74 0.10 o
1 6 2 7.02 7.32 0.12 o
2 6 2 0.44 0.40 0.03 o
0 0 3 31.54 38.69 0.84 o
1 0 3 36.86 39.60 0.37 o
2 0 3 33.84 32.74 0.27 o
3 0 3 3.70 3.30 0.09 o
4 0 3 0.02 0.05 0.01 o
5 0 3 112.66 114.70 0.65 o
6 0 3 26.79 26.54 0.23 o
7 0 3 151.58 155.94 0.90 o
8 0 3 10.83 10.68 0.16 o
9 0 3 3.77 4.25 0.11 o
10 0 3 1.07 0.86 0.06 o
11 0 3 1.69 1.57 0.09 o
12 0 3 1.28 1.29 0.09 o
0 1 3 6.60 5.96 0.08 o
1 1 3 22.38 22.92 0.19 o
2 1 3 60.56 63.90 0.32 o
3 1 3 11.93 10.71 0.20 o
4 1 3 120.02 118.60 0.63 o
5 1 3 46.00 42.17 0.37 o
6 1 3 24.32 24.32 0.20 o
7 1 3 6.35 6.00 0.08 o
8 1 3 35.81 37.37 0.24 o
9 1 3 13.21 14.14 0.16 o
10 1 3 29.85 29.49 0.24 o
11 1 3 0.21 0.16 0.03 o
12 1 3 0.46 0.35 0.04 o
0 2 3 0.72 1.19 0.04 o
1 2 3 71.77 71.75 0.40 o
2 2 3 62.05 59.27 0.36 o
3 2 3 84.08 83.35 0.42 o
4 2 3 1.00 1.03 0.03 o
5 2 3 15.15 16.15 0.11 o
6 2 3 4.87 4.83 0.07 o
7 2 3 4.04 3.60 0.06 o
8 2 3 4.99 4.12 0.08 o
9 2 3 12.47 11.64 0.15 o
10 2 3 9.00 10.32 0.15 o
11 2 3 13.27 13.21 0.19 o
0 3 3 170.61 169.64 1.62 o
1 3 3 19.61 18.25 0.15 o
2 3 3 30.23 31.13 0.21 o
3 3 3 0.90 0.70 0.03 o
4 3 3 0.80 0.87 0.03 o
5 3 3 7.35 6.45 0.09 o
6 3 3 14.92 13.80 0.15 o
7 3 3 4.37 4.36 0.08 o
8 3 3 1.66 1.15 0.05 o
9 3 3 3.07 2.82 0.08 o
10 3 3 0.34 0.23 0.03 o
0 4 3 0.51 0.39 0.03 o
1 4 3 13.32 14.08 0.15 o
2 4 3 11.45 11.62 0.13 o
3 4 3 48.68 46.69 0.43 o
4 4 3 0.97 1.21 0.05 o
5 4 3 4.15 3.53 0.07 o
6 4 3 4.15 3.77 0.08 o
7 4 3 0.16 0.13 0.02 o
8 4 3 0.59 0.51 0.04 o
0 5 3 5.69 4.93 0.13 o
1 5 3 2.02 1.74 0.06 o
2 5 3 4.18 3.94 0.08 o
3 5 3 1.75 1.93 0.06 o
4 5 3 9.72 9.48 0.14 o
5 5 3 9.87 10.05 0.17 o
0 0 4 0.39 0.08 0.03 o
1 0 4 43.37 35.79 0.62 o
2 0 4 5.28 5.53 0.09 o
3 0 4 14.74 14.93 0.18 o
4 0 4 2.32 2.49 0.08 o
5 0 4 30.17 30.05 0.30 o
6 0 4 96.92 98.20 0.79 o
7 0 4 31.25 31.41 0.36 o
8 0 4 24.42 24.60 0.32 o
9 0 4 5.50 5.67 0.17 o
10 0 4 0.51 0.37 0.05 o
0 1 4 21.22 19.42 0.26 o
1 1 4 3.08 2.63 0.05 o
2 1 4 37.89 34.02 0.29 o
3 1 4 16.21 16.40 0.12 o
4 1 4 75.13 75.36 0.46 o
5 1 4 16.22 15.63 0.14 o
6 1 4 17.97 18.70 0.16 o
7 1 4 6.16 6.50 0.10 o
8 1 4 28.49 29.66 0.27 o
9 1 4 13.44 13.74 0.18 o
10 1 4 14.78 15.88 0.20 o
0 2 4 16.32 15.55 0.23 o
1 2 4 48.70 50.24 0.40 o
2 2 4 19.94 20.58 0.20 o
3 2 4 52.47 51.60 0.43 o
4 2 4 4.71 4.56 0.08 o
5 2 4 16.34 16.07 0.16 o
6 2 4 0.79 0.68 0.03 o
7 2 4 10.35 11.38 0.14 o
8 2 4 1.34 1.51 0.05 o
9 2 4 10.15 12.27 0.17 o
0 3 4 33.48 34.12 0.57 o
1 3 4 55.71 57.63 0.42 o
2 3 4 14.88 15.17 0.18 o
3 3 4 0.02 0.01 0.02 o
4 3 4 7.58 8.20 0.11 o
5 3 4 0.63 0.79 0.04 o
6 3 4 14.65 16.45 0.21 o
7 3 4 0.04 0.13 0.03 o
8 3 4 8.41 9.80 0.18 o
0 4 4 1.28 1.52 0.10 o
1 4 4 11.79 12.39 0.18 o
2 4 4 12.27 12.37 0.19 o
3 4 4 23.33 25.44 0.27 o
4 4 4 4.49 4.82 0.11 o
5 4 4 7.49 8.76 0.15 o
0 0 5 38.51 33.16 0.78 o
1 0 5 12.53 12.03 0.26 o
2 0 5 7.14 6.14 0.18 o
3 0 5 20.92 20.44 0.32 o
4 0 5 0.41 0.46 0.05 o
5 0 5 1.45 1.94 0.11 o
6 0 5 0.01 0.10 0.04 o
7 0 5 10.43 10.77 0.35 o
0 1 5 25.74 25.30 0.48 o
1 1 5 5.16 4.54 0.12 o
2 1 5 14.66 13.95 0.25 o
3 1 5 11.52 11.10 0.19 o
4 1 5 2.56 2.63 0.09 o
5 1 5 12.10 12.34 0.22 o
6 1 5 1.02 1.12 0.06 o
7 1 5 2.25 2.52 0.11 o
0 2 5 0.11 0.13 0.05 o
1 2 5 0.15 0.11 0.03 o
2 2 5 17.67 18.03 0.30 o
3 2 5 4.23 4.30 0.11 o
4 2 5 3.79 3.32 0.10 o
5 2 5 11.90 12.22 0.20 o
6 2 5 3.56 3.59 0.11 o
0 3 5 11.01 11.59 0.30 o
1 3 5 0.58 0.62 0.05 o
2 3 5 0.46 0.31 0.04 o
3 3 5 0.09 0.16 0.04 o
4 3 5 7.63 8.45 0.18 o
0 0 6 8.90 10.47 0.60 o
1 0 6 12.09 12.41 0.44 o