#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015198.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_2015198_Fobs
loop_
_publ_author_name
'Wardell, James L.'
'Skakle, Janet M. S.'
'Low, John N.'
'Glidewell, Christopher'
_publ_section_title
;
Contrasting three-dimensional framework structures in the isomeric
pair 2-iodo-N-(2-nitrophenyl)benzamide and
N-(2-iodophenyl)-2-nitrobenzamide
;
_journal_coeditor_code SK1872
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first o634
_journal_page_last o638
_journal_volume 61
_journal_year 2005
_space_group_IT_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 100.248
_cell_angle_beta 107.777
_cell_angle_gamma 92.529
_cell_length_a 7.2773
_cell_length_b 7.6207
_cell_length_c 11.6821
_exptl_crystal_F_000 356.00
_reflns_d_resolution_high 0.7689
_[local]_cod_data_source_file sk1872Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' s4-728 P-1 R = 0.02'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 122.78
_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'
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 3012.05 2892.14 27.29 o
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4 0 0 3736.13 3603.03 56.20 o
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7 0 0 46.40 34.26 3.32 o
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-5 1 0 162.93 163.06 6.23 o
-4 1 0 185.46 173.39 3.40 o
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-2 1 0 2944.58 2808.84 28.18 o
-1 1 0 1133.25 1117.26 21.00 o
1 1 0 2049.36 2020.58 24.52 o
2 1 0 3815.18 3782.76 38.85 o
3 1 0 1277.84 1142.16 12.55 o
4 1 0 1007.85 1012.31 17.50 o
5 1 0 933.01 981.31 14.90 o
6 1 0 383.59 395.40 6.84 o
7 1 0 834.71 848.71 17.74 o
8 1 0 328.01 300.83 10.73 o
-8 2 0 542.14 553.94 18.32 o
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-6 2 0 1033.77 1077.42 19.72 o
-5 2 0 2966.97 2901.11 32.91 o
-4 2 0 1308.48 1236.75 14.77 o
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1 2 0 5846.93 5567.76 50.65 o
2 2 0 168.94 208.22 3.22 o
3 2 0 1344.26 1293.82 14.17 o
4 2 0 3940.54 3880.00 35.44 o
5 2 0 4644.07 4652.93 57.07 o
6 2 0 641.50 674.72 12.23 o
7 2 0 0.41 -0.41 2.51 o
8 2 0 910.59 923.65 29.07 o
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0 3 0 641.53 650.37 7.59 o
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2 3 0 3167.15 3069.14 35.94 o
3 3 0 2079.50 2019.84 15.03 o
4 3 0 23.42 19.86 1.42 o
5 3 0 1091.52 1062.86 14.45 o
6 3 0 806.32 812.28 15.48 o
7 3 0 1390.45 1392.28 32.96 o
8 3 0 594.08 560.24 19.59 o
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-7 4 0 59.40 50.72 3.50 o
-6 4 0 1059.54 1083.34 16.89 o
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-2 4 0 699.27 774.90 6.32 o
0 4 0 3197.43 3112.79 32.74 o
1 4 0 1539.75 1503.88 14.30 o
2 4 0 32.81 35.74 1.34 o
3 4 0 908.77 881.56 14.34 o
4 4 0 1407.23 1396.19 17.38 o
5 4 0 2686.30 2734.50 41.14 o
6 4 0 244.56 242.03 7.82 o
7 4 0 84.14 85.76 5.51 o
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-7 5 0 821.45 855.19 36.82 o
-6 5 0 183.98 209.37 6.19 o
-5 5 0 5.94 3.73 1.47 o
-4 5 0 858.89 894.64 10.34 o
-3 5 0 2019.39 2044.62 19.06 o
-2 5 0 1526.62 1475.78 14.78 o
-1 5 0 93.96 91.80 3.27 o
0 5 0 325.69 346.28 7.33 o
1 5 0 1705.88 1715.57 19.38 o
2 5 0 928.31 900.85 11.34 o
3 5 0 940.87 979.06 12.10 o
4 5 0 762.87 755.50 11.46 o
5 5 0 504.17 498.64 9.88 o
6 5 0 1344.82 1349.91 30.99 o
7 5 0 970.51 967.46 27.10 o
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0 6 0 3563.87 3699.91 65.17 o
1 6 0 727.85 738.33 10.32 o
2 6 0 30.74 27.08 1.74 o
3 6 0 89.70 86.20 2.78 o
4 6 0 1950.98 1976.10 42.53 o
5 6 0 638.96 653.79 15.99 o
6 6 0 262.05 243.38 11.19 o
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0 7 0 119.82 108.08 5.13 o
1 7 0 433.41 417.37 13.07 o
2 7 0 1083.19 1131.77 20.04 o
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4 7 0 100.96 95.08 4.86 o
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0 8 0 654.81 640.05 17.04 o
1 8 0 279.30 274.60 17.67 o
2 8 0 2.24 3.88 3.79 o
3 8 0 196.43 198.26 9.23 o
4 8 0 740.61 726.69 21.12 o
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0 9 0 199.22 191.31 9.59 o
1 9 0 450.03 443.39 15.99 o
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0 -9 1 411.40 419.01 12.66 o
1 -9 1 79.77 79.44 6.88 o
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0 -7 1 1288.09 1353.74 25.47 o
1 -7 1 181.38 191.71 6.09 o
2 -7 1 0.67 -0.44 3.41 o
3 -7 1 802.68 832.36 13.56 o
4 -7 1 871.98 862.25 16.73 o
5 -7 1 499.72 472.16 13.19 o
6 -7 1 0.06 -4.26 6.57 o
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4 -6 1 6.10 6.83 1.04 o
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6 -6 1 331.07 324.18 13.27 o
7 -6 1 496.92 492.15 34.83 o
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-1 -5 1 2988.59 2964.66 41.55 o
0 -5 1 1478.40 1410.30 16.06 o
1 -5 1 382.19 398.33 9.11 o
2 -5 1 163.81 158.97 2.28 o
3 -5 1 1379.59 1426.57 14.75 o
4 -5 1 1426.56 1463.04 15.08 o
5 -5 1 366.72 371.67 7.46 o
6 -5 1 16.94 13.15 2.69 o
7 -5 1 591.24 570.81 23.96 o
8 -5 1 1008.04 952.22 73.99 o
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3 -4 1 1670.38 1712.85 15.16 o
4 -4 1 342.13 377.63 5.42 o
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0 -3 1 1915.93 1815.44 36.64 o
1 -3 1 474.67 447.55 4.26 o
2 -3 1 539.05 545.55 5.05 o
3 -3 1 1922.34 1867.73 30.27 o
4 -3 1 2400.73 2437.96 24.27 o
5 -3 1 351.73 362.05 6.75 o
6 -3 1 4.25 8.49 2.62 o
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0 1 1 1094.83 1013.75 24.05 o
1 1 1 617.40 619.54 8.11 o
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3 1 1 5519.74 5653.19 54.81 o
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5 1 1 631.61 600.64 9.44 o
6 1 1 998.51 943.20 16.05 o
7 1 1 1050.64 1052.19 25.35 o
8 1 1 1010.88 923.77 31.84 o
-9 2 1 960.70 918.31 42.85 o
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3 2 1 2.04 -0.15 1.01 o
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6 2 1 2156.05 2134.29 41.90 o
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8 2 1 44.54 28.38 4.36 o
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-7 3 1 649.86 663.83 18.74 o
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1 3 1 26.42 23.94 1.32 o
2 3 1 2499.16 2540.48 28.09 o
3 3 1 1153.92 1097.99 9.90 o
4 3 1 2584.15 2594.69 30.72 o
5 3 1 23.33 20.31 2.24 o
6 3 1 359.88 352.61 10.08 o
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1 8 1 577.78 553.37 27.73 o
2 8 1 16.29 24.46 3.04 o
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1 -8 2 22.47 21.94 3.98 o
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3 -8 2 847.83 833.06 25.89 o
4 -8 2 288.05 257.76 10.54 o
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-3 -7 2 333.01 336.28 6.14 o
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-1 -7 2 296.45 290.94 7.75 o
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1 -7 2 1033.14 1037.45 21.38 o
2 -7 2 262.79 265.19 6.69 o
3 -7 2 2.82 5.48 0.97 o
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