#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013800.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_2013800_Fobs loop_ _publ_author_name 'Garden, Simon J.' 'da Cunha, Fernando R.' 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Three-dimensional aggregation in 2-hydroxy-3-iodo-5-nitrobenzaldehyde involving C---H···O, iodo--nitro and aromatic \p--\p stacking interactions, and isolated dimers in disordered 2,4-diiodo-6-nitroanisole ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o12 _journal_page_last o14 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.496 _cell_angle_gamma 90.000 _cell_length_a 8.2556 _cell_length_b 15.3414 _cell_length_c 7.2521 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file gg1198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03src465-js335' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.94 _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+1/2, z+1/2' '-x, -y, -z' '-x, y-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 2 0 0 36602.05 32825.11 2837.97 o 3 0 0 12422.23 12130.06 1654.90 o 4 0 0 13464.82 13470.79 576.28 o 5 0 0 11821.93 11904.00 707.08 o 6 0 0 540.23 648.44 79.29 o 7 0 0 3825.11 4653.29 315.14 o 8 0 0 68.54 156.25 104.46 o 9 0 0 1914.78 2651.87 364.29 o 1 1 0 7547.42 5322.87 1104.00 o 2 1 0 899.39 884.30 37.76 o 3 1 0 8648.91 8221.77 536.95 o 4 1 0 184.85 104.90 26.22 o 5 1 0 1016.60 986.57 52.45 o 6 1 0 1402.14 1415.26 61.92 o 7 1 0 202.24 182.30 53.02 o 8 1 0 1207.89 1264.40 97.93 o 9 1 0 55.27 52.01 110.33 o 1 2 0 4297.10 3985.10 68.24 o 2 2 0 8736.08 8889.45 368.79 o 3 2 0 749.61 659.30 30.28 o 4 2 0 5322.75 5019.07 294.14 o 5 2 0 4176.78 4186.40 106.43 o 6 2 0 445.80 504.46 39.72 o 7 2 0 1511.04 1633.33 78.34 o 8 2 0 0.53 -52.39 61.80 o 9 2 0 431.67 312.12 110.32 o 1 3 0 42843.19 44268.73 1285.45 o 2 3 0 10670.22 11244.83 415.80 o 3 3 0 10211.05 9893.05 337.71 o 4 3 0 10983.22 10922.82 236.72 o 5 3 0 2899.62 2945.88 79.04 o 6 3 0 4054.40 4287.03 156.67 o 7 3 0 5.80 0.00 32.79 o 8 3 0 1697.70 1824.82 147.40 o 9 3 0 6.91 34.62 206.94 o 0 4 0 2206.95 2314.91 44.69 o 1 4 0 265.51 302.11 18.02 o 2 4 0 14.28 51.35 51.35 o 3 4 0 129.32 168.41 24.45 o 4 4 0 478.84 494.92 24.56 o 5 4 0 1164.34 1179.67 42.67 o 6 4 0 0.39 -17.51 41.06 o 7 4 0 220.69 241.69 42.64 o 8 4 0 72.29 114.28 86.37 o 9 4 0 19.06 22.27 124.26 o 1 5 0 16121.83 16828.04 347.32 o 2 5 0 1111.79 1129.37 40.85 o 3 5 0 6645.40 6855.30 140.15 o 4 5 0 4565.27 4457.17 191.02 o 5 5 0 1643.76 1604.25 84.15 o 6 5 0 6841.59 7080.17 199.60 o 7 5 0 306.66 304.45 42.61 o 8 5 0 1276.69 1151.34 125.34 o 9 5 0 75.68 -88.99 124.36 o 0 6 0 26766.11 28998.38 449.11 o 1 6 0 7520.57 8208.73 163.30 o 2 6 0 9322.78 9169.83 260.94 o 3 6 0 8242.22 8408.12 243.87 o 4 6 0 4216.63 4115.32 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5.38 -20.42 22.92 o 4 10 0 596.90 564.55 39.22 o 5 10 0 118.28 93.15 39.19 o 6 10 0 0.14 34.60 59.80 o 7 10 0 112.81 155.95 73.73 o 8 10 0 9.46 -12.93 66.25 o 1 11 0 11320.30 12717.33 300.27 o 2 11 0 1399.99 1437.00 67.74 o 3 11 0 6441.18 6579.02 224.22 o 4 11 0 4252.41 4006.26 139.00 o 5 11 0 2871.53 2796.25 137.54 o 6 11 0 3122.59 3168.98 352.65 o 7 11 0 101.13 155.80 60.05 o 8 11 0 1040.38 965.29 147.54 o 0 12 0 9008.59 10089.85 260.55 o 1 12 0 3502.08 3795.97 128.00 o 2 12 0 8549.13 8822.26 404.87 o 3 12 0 2052.91 2040.92 88.00 o 4 12 0 2568.22 2525.12 104.28 o 5 12 0 3747.61 3619.26 178.80 o 6 12 0 155.41 69.05 64.90 o 7 12 0 1178.31 964.06 147.25 o 1 13 0 562.27 609.15 43.76 o 2 13 0 234.00 218.77 29.74 o 3 13 0 555.56 443.02 48.80 o 4 13 0 0.08 18.64 55.18 o 5 13 0 7.59 -38.54 41.99 o 6 13 0 36.23 66.61 75.50 o 7 13 0 6.99 26.11 73.55 o 0 14 0 16277.26 18319.66 691.95 o 1 14 0 1.14 11.49 26.72 o 2 14 0 6115.48 6373.81 237.10 o 3 14 0 1702.50 1449.88 84.47 o 4 14 0 3693.91 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-10 3 1 8.36 0.00 210.24 o -9 3 1 63.97 -25.95 73.70 o -8 3 1 2.35 -52.22 73.85 o -7 3 1 1.26 -26.17 30.34 o -6 3 1 94.74 93.94 24.56 o -5 3 1 9.65 20.89 23.36 o -4 3 1 591.80 635.08 22.36 o -3 3 1 449.54 464.86 21.20 o 0 3 1 42.66 155.81 51.79 o 1 3 1 224.98 203.62 25.78 o 2 3 1 262.67 305.16 21.35 o 3 3 1 91.93 104.38 26.11 o 4 3 1 46.13 93.94 23.32 o 5 3 1 73.39 74.36 37.57 o 6 3 1 15.72 20.89 44.32 o 7 3 1 3.14 13.04 64.42 o 8 3 1 56.81 -52.23 104.46 o 9 3 1 30.12 0.00 156.69 o -9 4 1 1904.02 2103.02 200.03 o -8 4 1 490.25 477.02 74.00 o -7 4 1 4872.24 4986.00 138.32 o -6 4 1 1139.79 1096.81 29.41 o -5 4 1 9203.09 8649.47 311.34 o -4 4 1 3228.06 3220.68 122.54 o -3 4 1 14145.57 14466.62 574.01 o -2 4 1 20327.37 20828.82 410.84 o -1 4 1 3127.69 2935.71 49.41 o 0 4 1 14977.57 16326.62 286.86 o 1 4 1 702.51 698.47 25.79 o 2 4 1 26399.40 26400.49 547.44 o 3 4 1 1538.59 1604.86 49.47 o 4 4 1 8205.70 8034.40 186.73 o 5 4 1 2385.84 2459.41 162.43 o 6 4 1 4867.86 4948.95 181.18 o 7 4 1 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