#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/27/2102736.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_2102736_Fobs
loop_
_publ_author_name
'Bujak, Maciej'
'Dziubek, Kamil'
'Katrusiak, Andrzej'
_publ_section_title
;
 Halogen···halogen interactions in pressure-frozen
 <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers
;
_journal_coeditor_code           SO5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              124
_journal_page_last               131
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_data_source_file    so5006oDCBsup2.hkl
_[local]_cod_data_source_block   oDCB
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 23.64 31.19 98.62 o
1 1 0 78.98 104.90 66.49 o
2 1 0 12.73 16.79 61.16 o
3 1 0 230.96 217.43 8.32 o
4 1 0 14.63 11.70 110.27 o
0 2 0 2131.45 1971.25 127.32 o
1 2 0 3345.40 3312.75 34.71 o
2 2 0 3618.79 3609.07 31.43 o
3 2 0 46.34 35.99 86.50 o
4 2 0 7.27 5.67 94.03 o
1 3 0 1904.61 1876.53 63.66 o
2 3 0 4.59 0.00 69.74 o
3 3 0 39.79 54.79 17.80 o
4 3 0 19.69 32.75 29.74 o
0 4 0 893.36 855.44 117.88 o
1 4 0 86.31 69.46 66.49 o
2 4 0 13.53 2.97 68.06 o
3 4 0 156.79 154.53 8.04 o
4 4 0 85.48 72.77 9.00 o
1 5 0 671.55 665.18 14.49 o
2 5 0 29.92 29.63 69.74 o
3 5 0 129.19 128.48 8.64 o
4 5 0 17.65 6.24 139.48 o
0 6 0 2394.72 2343.99 48.47 o
1 6 0 3.20 0.00 69.74 o
2 6 0 132.38 123.24 10.98 o
3 6 0 0.25 6.68 83.35 o
4 6 0 0.46 0.00 155.94 o
1 7 0 220.18 214.98 9.37 o
2 7 0 11.67 18.19 90.03 o
3 7 0 1.43 2.40 86.50 o
0 8 0 40.57 35.09 110.27 o
1 8 0 165.66 159.81 9.39 o
2 8 0 358.39 356.28 8.05 o
1 9 0 2.17 2.08 80.53 o
3 9 0 14.97 5.20 127.32 o
0 10 0 167.70 163.14 13.95 o
1 10 0 28.31 50.38 30.73 o
1 11 0 0.55 7.20 86.50 o
2 11 0 5.62 0.00 180.06 o
0 12 0 10.63 0.00 139.48 o
1 12 0 12.32 5.20 127.32 o
-3 0 1 14.54 9.36 98.62 o
-1 0 1 257.80 225.25 103.96 o
1 0 1 3989.04 3973.22 39.29 o
3 0 1 53.32 50.89 29.87 o
-4 1 1 0.08 0.00 94.03 o
-3 1 1 111.93 107.54 13.76 o
-2 1 1 250.29 244.38 17.54 o
-1 1 1 4704.47 4772.18 24.79 o
1 1 1 7203.29 6913.65 52.92 o
2 1 1 78.90 77.47 28.35 o
3 1 1 37.58 55.18 28.96 o
4 1 1 31.38 26.73 117.88 o
-4 2 1 7.74 4.46 117.88 o
-3 2 1 238.10 233.87 8.05 o
-2 2 1 1864.32 1822.72 30.41 o
-1 2 1 3713.95 3746.18 24.51 o
0 2 1 786.03 854.55 98.62 o
1 2 1 82.45 62.38 68.06 o
2 2 1 0.36 26.93 66.49 o
3 2 1 29.22 45.36 29.47 o
4 2 1 1.38 4.46 83.35 o
-4 3 1 2.04 0.00 80.53 o
-3 3 1 57.35 68.22 15.44 o
-2 3 1 24.88 27.12 65.03 o
-1 3 1 912.26 934.66 68.06 o
0 3 1 1860.78 1824.96 73.51 o
1 3 1 663.16 637.12 68.06 o
2 3 1 1417.96 1465.56 10.83 o
3 3 1 113.37 118.47 8.33 o
-4 4 1 18.12 4.46 117.88 o
-3 4 1 546.86 548.41 7.35 o
-2 4 1 1502.27 1529.02 13.67 o
0 4 1 1312.72 1321.65 73.51 o
1 4 1 463.47 455.34 69.74 o
2 4 1 88.47 86.14 68.06 o
3 4 1 10.83 2.08 80.53 o
4 4 1 0.01 0.00 139.48 o
-4 5 1 2.35 13.37 117.88 o
-3 5 1 4.30 4.80 86.50 o
-2 5 1 176.81 163.97 9.82 o
-1 5 1 0.03 59.00 21.17 o
0 5 1 360.33 380.45 21.07 o
1 5 1 174.72 185.12 9.36 o
2 5 1 375.94 378.15 8.63 o
3 5 1 168.03 162.06 8.33 o
4 5 1 37.04 31.19 311.88 o
-4 6 1 54.72 62.38 18.01 o
-3 6 1 3.81 6.93 103.96 o
-2 6 1 7.94 2.08 80.53 o
-1 6 1 271.62 277.09 21.12 o
0 6 1 1314.00 1310.50 12.22 o
1 6 1 524.34 526.15 9.37 o
2 6 1 62.08 58.75 17.63 o
3 6 1 5.25 12.48 139.48 o
4 6 1 0.04 0.00 103.96 o
-3 7 1 3.84 10.40 103.96 o
-2 7 1 34.52 42.20 30.15 o
-1 7 1 241.56 237.84 8.98 o
0 7 1 254.77 255.26 12.63 o
1 7 1 0.65 4.92 71.55 o
2 7 1 2.08 8.91 83.35 o
-3 8 1 47.67 53.64 21.78 o
-2 8 1 37.26 46.78 30.01 o
-1 8 1 63.08 74.76 12.65 o
0 8 1 2.17 1.95 77.97 o
1 8 1 38.59 37.87 83.35 o
2 8 1 66.04 73.51 11.00 o
3 8 1 21.03 6.93 103.96 o
-3 9 1 7.30 3.12 98.62 o
-2 9 1 0.02 0.00 180.06 o
-1 9 1 5.02 2.08 80.53 o
0 9 1 15.63 9.60 86.50 o
1 9 1 70.98 71.29 9.84 o
2 9 1 94.90 81.31 10.40 o
3 9 1 1.15 12.48 139.48 o
-2 10 1 14.92 6.24 139.48 o
-1 10 1 97.11 102.66 8.34 o
0 10 1 13.09 7.80 110.27 o
1 10 1 26.39 60.36 17.98 o
2 10 1 0.35 0.00 155.94 o
-2 11 1 7.38 0.00 155.94 o
-1 11 1 4.91 5.67 94.03 o
0 11 1 18.22 0.00 180.06 o
1 11 1 1.28 4.46 117.88 o
2 11 1 21.47 15.59 220.53 o
-1 12 1 13.08 4.46 117.88 o
0 12 1 24.47 0.00 127.32 o
1 12 1 15.73 7.80 155.94 o
-4 0 2 217.28 228.71 20.15 o
-2 0 2 1.97 23.39 110.27 o
2 0 2 545.10 624.67 43.22 o
4 0 2 3.32 6.24 139.48 o
-3 1 2 52.40 35.35 80.53 o
-2 1 2 105.04 133.76 21.27 o
-1 1 2 6942.36 7200.62 44.17 o
1 1 2 3536.22 3515.56 27.90 o
3 1 2 244.46 236.98 7.79 o
4 1 2 8.24 10.40 103.96 o
-4 2 2 2.16 7.20 86.50 o
-3 2 2 43.67 43.07 29.60 o
-2 2 2 693.04 674.91 12.02 o
-1 2 2 4.91 3.47 103.96 o
1 2 2 243.70 280.69 86.50 o
2 2 2 76.02 54.58 69.74 o
3 2 2 0.00 32.49 29.21 o
4 2 2 46.64 62.38 18.01 o
-4 3 2 0.12 2.60 90.03 o
-3 3 2 457.55 460.52 9.27 o
-2 3 2 69.65 62.38 71.55 o
-1 3 2 131.50 137.23 98.62 o
0 3 2 759.24 842.07 155.94 o
1 3 2 1758.13 1750.01 11.80 o
2 3 2 65.13 62.38 68.06 o
3 3 2 81.62 76.19 12.63 o
4 3 2 0.27 6.93 103.96 o
-4 4 2 4.64 5.20 127.32 o
-2 4 2 19.43 23.85 75.64 o
-1 4 2 0.35 10.40 80.53 o
0 4 2 473.70 470.42 90.03 o
1 4 2 111.64 109.16 73.51 o
2 4 2 46.22 58.31 29.34 o
4 4 2 8.62 0.00 110.27 o
-4 5 2 28.09 0.00 311.88 o
-3 5 2 1.05 8.51 94.03 o
-2 5 2 1.00 3.90 77.97 o
-1 5 2 1974.72 2005.57 31.39 o
0 5 2 23.24 21.44 77.97 o
1 5 2 2.95 19.49 77.97 o
2 5 2 0.02 5.85 77.97 o
3 5 2 214.04 228.38 8.65 o
4 5 2 11.62 3.90 110.27 o
-4 6 2 33.91 50.38 30.73 o
-3 6 2 2.67 3.47 103.96 o
-2 6 2 41.58 31.19 80.53 o
-1 6 2 40.97 31.19 73.51 o
0 6 2 20.11 12.13 73.51 o
1 6 2 52.68 37.43 80.53 o
2 6 2 3.66 2.23 83.35 o
3 6 2 29.26 60.89 22.00 o
-3 7 2 55.75 60.20 15.54 o
-2 7 2 63.43 60.70 13.86 o
-1 7 2 122.12 111.02 21.37 o
0 7 2 5.25 0.00 86.50 o
1 7 2 1385.75 1406.87 9.63 o
2 7 2 57.83 59.00 17.80 o
-3 8 2 2.69 3.12 98.62 o
-2 8 2 66.23 62.38 11.76 o
-1 8 2 2.83 15.59 90.03 o
0 8 2 0.18 0.00 80.53 o
1 8 2 24.09 18.71 98.62 o
2 8 2 5.25 6.93 103.96 o
3 8 2 7.80 5.67 94.03 o
-3 9 2 29.78 52.78 30.73 o
-2 9 2 0.16 10.40 180.06 o
-1 9 2 181.05 176.96 9.40 o
0 9 2 321.90 317.46 8.05 o
1 9 2 28.56 19.49 110.27 o
2 9 2 17.60 0.00 220.53 o
3 9 2 43.95 59.54 31.03 o
-2 10 2 3.68 0.00 139.48 o
-1 10 2 0.41 38.12 30.01 o
0 10 2 5.60 42.88 30.29 o
1 10 2 0.42 23.39 155.94 o
2 10 2 6.08 5.20 127.32 o
-1 11 2 21.73 8.91 117.88 o
0 11 2 0.18 3.90 110.27 o
1 11 2 16.94 8.91 117.88 o
2 11 2 15.14 10.40 180.06 o
-1 12 2 8.30 0.00 127.32 o
0 12 2 1.86 10.40 180.06 o
1 12 2 11.23 0.00 180.06 o
-3 0 3 16.32 0.00 117.88 o
3 0 3 1.80 8.91 117.88 o
-4 1 3 29.58 22.28 117.88 o
-3 1 3 95.02 72.12 21.42 o
-2 1 3 462.02 461.54 25.23 o
2 1 3 637.67 642.47 10.77 o
3 1 3 101.91 85.40 17.66 o
4 1 3 6.18 0.00 127.32 o
-4 2 3 0.00 5.67 94.03 o
-3 2 3 13.49 5.67 94.03 o
-2 2 3 6.23 10.40 103.96 o
2 2 3 8.93 0.00 77.97 o
3 2 3 260.91 261.09 9.00 o
4 2 3 25.12 20.79 180.06 o
-4 3 3 65.10 60.89 15.56 o
-3 3 3 3.72 5.20 90.03 o
-2 3 3 743.22 736.29 9.00 o
-1 3 3 181.49 187.13 180.06 o
1 3 3 343.97 319.68 155.94 o
2 3 3 5.85 2.08 80.53 o
3 3 3 7.00 0.00 94.03 o
4 3 3 17.93 22.28 117.88 o
-4 4 3 1.53 8.91 117.88 o
-3 4 3 2.02 0.00 86.50 o
-2 4 3 22.49 26.73 83.35 o
-1 4 3 59.87 40.10 117.88 o
0 4 3 237.69 202.72 155.94 o
1 4 3 729.44 718.23 12.73 o
2 4 3 76.36 59.54 29.47 o
3 4 3 214.81 214.94 9.40 o
4 4 3 51.75 56.95 21.89 o
-4 5 3 34.13 31.19 311.88 o
-3 5 3 48.66 48.51 30.01 o
-2 5 3 739.44 747.22 9.00 o
-1 5 3 399.54 416.19 17.86 o
0 5 3 191.18 109.16 110.27 o
1 5 3 2.98 0.00 83.35 o
2 5 3 352.64 362.89 9.85 o
3 5 3 2.91 6.24 98.62 o
4 5 3 0.41 0.00 155.94 o
-4 6 3 0.37 0.00 155.94 o
-3 6 3 21.52 0.00 117.88 o
-2 6 3 5.33 4.46 117.88 o
-1 6 3 0.12 0.00 103.96 o
0 6 3 26.46 25.99 90.03 o
1 6 3 568.12 573.98 10.38 o
2 6 3 410.67 408.05 9.40 o
3 6 3 0.49 0.00 117.88 o
-3 7 3 10.00 6.24 139.48 o
-2 7 3 25.44 13.86 103.96 o
-1 7 3 94.80 75.37 90.03 o
0 7 3 390.63 391.22 12.70 o
1 7 3 8.82 2.60 90.03 o
2 7 3 42.98 24.26 103.96 o
3 7 3 0.57 3.90 110.27 o
-3 8 3 22.07 19.49 110.27 o
-2 8 3 4.35 19.49 110.27 o
-1 8 3 271.35 247.76 14.57 o
0 8 3 154.14 143.86 21.68 o
1 8 3 66.71 74.58 15.48 o
2 8 3 8.76 0.00 117.88 o
3 8 3 39.27 7.80 155.94 o
-3 9 3 7.94 7.80 155.94 o
-2 9 3 49.59 74.26 24.85 o
-1 9 3 0.36 10.40 103.96 o
0 9 3 162.25 155.23 13.88 o
1 9 3 57.48 59.66 15.48 o
2 9 3 24.59 6.24 139.48 o
-2 10 3 0.10 0.00 155.94 o
-1 10 3 95.09 102.80 11.03 o
0 10 3 0.02 51.98 30.88 o
1 10 3 149.12 170.33 10.40 o
2 10 3 3.41 4.46 117.88 o
-2 11 3 58.92 60.36 17.98 o
-1 11 3 55.08 62.38 12.73 o
0 11 3 5.87 0.00 220.53 o
1 11 3 6.88 0.00 127.32 o
2 11 3 27.40 0.00 220.53 o
-1 12 3 36.19 0.00 220.53 o
0 12 3 0.23 7.80 155.94 o
1 12 3 0.48 0.00 127.32 o
-4 0 4 13.64 10.40 180.06 o
4 0 4 0.56 0.00 220.53 o
-4 1 4 2.20 0.00 155.94 o
-3 1 4 166.88 181.47 15.48 o
-2 1 4 190.32 130.01 30.64 o
2 1 4 149.26 0.00 110.27 o
3 1 4 0.01 0.00 98.62 o
4 1 4 2.22 0.00 139.48 o
-4 2 4 6.97 0.00 117.88 o
-3 2 4 49.72 46.78 30.01 o
-2 2 4 188.66 116.95 155.94 o
2 2 4 39.07 0.00 110.27 o
3 2 4 0.22 0.00 103.96 o
4 2 4 79.08 5.20 127.32 o
-4 3 4 2.58 0.00 110.27 o
-3 3 4 57.66 37.43 98.62 o
-2 3 4 4.64 0.00 127.32 o
2 3 4 38.28 13.86 103.96 o
3 3 4 43.01 7.80 110.27 o
4 3 4 5.65 3.90 110.27 o
-4 4 4 16.45 0.00 155.94 o
-3 4 4 31.76 14.18 94.03 o
-2 4 4 248.57 254.96 15.56 o
1 4 4 204.26 132.55 31.19 o
2 4 4 411.24 355.26 54.65 o
3 4 4 3.67 9.36 98.62 o
4 4 4 23.31 0.00 180.06 o
-4 5 4 3.12 0.00 311.88 o
-3 5 4 80.67 75.43 15.54 o
-1 5 4 326.00 207.92 180.06 o
0 5 4 120.44 90.73 31.03 o
1 5 4 0.00 0.00 220.53 o
2 5 4 50.17 13.86 103.96 o
3 5 4 41.97 6.24 139.48 o
4 5 4 3.33 0.00 220.53 o
-4 6 4 0.01 0.00 220.53 o
-3 6 4 75.24 58.12 21.94 o
-2 6 4 67.69 17.82 117.88 o
-1 6 4 202.83 233.44 21.78 o
0 6 4 368.45 359.72 21.94 o
1 6 4 133.53 153.06 30.44 o
2 6 4 389.28 345.53 69.95 o
3 6 4 18.69 0.00 155.94 o
-3 7 4 27.81 45.74 30.44 o
-2 7 4 183.18 161.06 24.54 o
-1 7 4 45.13 31.19 127.32 o
0 7 4 111.04 123.05 30.44 o
1 7 4 107.88 54.58 110.27 o
2 7 4 106.96 124.31 30.15 o
3 7 4 9.57 6.24 139.48 o
-3 8 4 12.10 6.24 139.48 o
-2 8 4 33.18 12.48 139.48 o
-1 8 4 70.95 41.58 180.06 o
0 8 4 568.17 555.44 13.93 o
1 8 4 100.55 65.84 30.01 o
2 8 4 17.83 46.78 30.58 o
3 8 4 6.25 5.20 127.32 o
-3 9 4 11.10 0.00 180.06 o
-2 9 4 24.60 0.00 220.53 o
-1 9 4 20.28 31.19 311.88 o
0 9 4 221.30 229.94 22.65 o
1 9 4 0.09 0.00 127.32 o
2 9 4 29.36 10.40 180.06 o
-2 10 4 82.97 62.38 18.01 o
-1 10 4 90.40 62.38 15.57 o
1 10 4 5.67 0.00 180.06 o
2 10 4 39.18 0.00 311.88 o
-2 11 4 28.47 31.19 311.88 o
-1 11 4 16.53 10.40 180.06 o
0 11 4 33.95 54.58 30.88 o
1 11 4 0.87 0.00 155.94 o
-1 12 4 0.90 0.00 220.53 o
3 0 5 104.46 0.00 139.48 o
3 1 5 50.40 0.00 110.27 o
4 1 5 11.29 10.40 180.06 o
3 2 5 57.70 0.00 155.94 o
4 2 5 0.48 0.00 180.06 o
-4 3 5 15.80 7.80 155.94 o
-3 3 5 0.56 6.24 139.48 o
2 3 5 427.95 0.00 220.53 o
3 3 5 6.24 0.00 155.94 o
4 3 5 45.82 0.00 155.94 o
-4 4 5 0.88 6.24 139.48 o
-3 4 5 149.24 37.43 139.48 o
2 4 5 17.95 0.00 139.48 o
3 4 5 78.92 0.00 220.53 o
4 4 5 0.21 0.00 311.88 o
-4 5 5 4.51 0.00 220.53 o
-3 5 5 1.56 0.00 180.06 o
-2 5 5 203.30 41.58 180.06 o
1 5 5 0.52 0.00 220.53 o
2 5 5 23.35 0.00 220.53 o
3 5 5 32.71 0.00 220.53 o
-4 6 5 1.75 0.00 220.53 o
-3 6 5 147.77 72.77 180.06 o
-2 6 5 104.46 41.58 180.06 o
-1 6 5 50.87 0.00 220.53 o
0 6 5 6.37 0.00 311.88 o
1 6 5 487.84 0.00 220.53 o
2 6 5 1.71 0.00 220.53 o
3 6 5 1.40 0.00 180.06 o
-3 7 5 0.79 0.00 220.53 o
-2 7 5 75.50 31.19 180.06 o
-1 7 5 3.75 0.00 180.06 o
0 7 5 0.93 0.00 220.53 o
1 7 5 138.19 20.79 180.06 o
2 7 5 19.95 0.00 180.06 o
3 7 5 0.07 0.00 311.88 o
-3 8 5 0.01 0.00 155.94 o
-2 8 5 7.55 0.00 220.53 o
-1 8 5 435.00 452.76 22.05 o
0 8 5 26.07 0.00 220.53 o
1 8 5 41.88 0.00 220.53 o
2 8 5 8.70 0.00 220.53 o
3 8 5 42.50 0.00 180.06 o
-3 9 5 2.30 31.19 311.88 o
-2 9 5 13.51 0.00 311.88 o
-1 9 5 48.15 15.59 220.53 o
0 9 5 4.73 0.00 220.53 o
1 9 5 3.33 15.59 220.53 o
2 9 5 18.30 0.00 220.53 o
-2 10 5 8.32 0.00 220.53 o
-1 10 5 12.08 333.96 171.53 o
1 10 5 110.29 62.38 31.19 o
2 10 5 7.10 0.00 220.53 o
-1 11 5 26.77 31.19 311.88 o
0 11 5 11.95 0.00 220.53 o
1 11 5 6.04 0.00 180.06 o
0 12 5 5.08 0.00 311.88 o
2 8 6 8.25 0.00 220.53 o
0 9 6 0.98 0.00 220.53 o
1 9 6 17.62 0.00 220.53 o
2 9 6 43.84 0.00 220.53 o
-1 10 6 5.38 0.00 220.53 o
0 10 6 9.12 0.00 311.88 o
1 10 6 1.97 0.00 220.53 o
0 11 6 26.52 0.00 311.88 o