#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012907.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_2012907_Fobs loop_ _publ_author_name 'Garden, Simon J.' 'da Cunha, Fernanda R.' 'Wardell, James L.' 'Skakle, Janet M. S.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 2,6-Diiodo-4-nitrophenol, 2,6-diiodo-4-nitrophenyl acetate and 2,6-diiodo-4-nitroanisole: interplay of hydrogen bonds, iodo--nitro interactions and aromatic \p--\p-stacking interactions to give supramolecular structures in one, two and three dimensions ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o463 _journal_page_last o466 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.308 _cell_angle_beta 66.657 _cell_angle_gamma 67.355 _cell_length_a 7.9749 _cell_length_b 8.0952 _cell_length_c 8.1395 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7716 _[local]_cod_data_source_file tr1033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 959' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.92 _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 1 0 0 1653.88 1199.90 105.70 o 2 0 0 17821.34 15834.31 751.04 o 3 0 0 9715.33 9816.48 673.91 o 4 0 0 4723.76 4755.74 577.26 o 5 0 0 10480.04 10282.61 756.69 o 6 0 0 218.80 218.20 14.94 o 7 0 0 4256.25 4086.51 231.67 o 8 0 0 972.91 890.05 92.11 o 9 0 0 1469.83 1283.04 158.62 o -8 1 0 2.08 -1.96 5.89 o -7 1 0 735.80 723.11 66.27 o -6 1 0 499.18 453.59 14.55 o -5 1 0 447.80 439.33 15.53 o -4 1 0 322.34 319.42 18.50 o -3 1 0 22.94 22.22 1.40 o -2 1 0 45.12 65.86 5.52 o -1 1 0 3.81 12.05 1.99 o 1 1 0 93.22 99.78 6.69 o 2 1 0 380.98 380.17 27.84 o 3 1 0 3122.44 3137.65 208.37 o 4 1 0 1630.52 1690.16 113.75 o 5 1 0 3122.82 3247.36 381.69 o 6 1 0 140.80 128.91 14.65 o 7 1 0 2852.72 2448.24 101.51 o 8 1 0 13.72 14.24 6.57 o 9 1 0 1609.32 1448.14 124.05 o 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1615.77 177.28 o -7 4 0 4228.29 5688.19 359.72 o -6 4 0 103.36 152.94 12.84 o -5 4 0 5058.22 4928.84 469.87 o -4 4 0 3198.54 3081.64 167.44 o -3 4 0 2983.94 2973.19 151.55 o -2 4 0 7917.12 8506.19 363.53 o -1 4 0 14.61 21.79 7.21 o 0 4 0 10785.75 10956.77 630.52 o 1 4 0 590.18 685.55 21.21 o 2 4 0 4893.31 4866.49 110.15 o 3 4 0 2897.53 2803.19 61.34 o 4 4 0 814.38 812.70 35.59 o 5 4 0 1840.67 1893.08 65.95 o 6 4 0 59.01 52.18 12.55 o 7 4 0 81.21 96.25 19.78 o 8 4 0 66.01 67.01 8.16 o 9 4 0 6.26 0.00 5.72 o -6 5 0 131.54 156.38 14.69 o -5 5 0 1431.75 1737.01 108.69 o -4 5 0 791.94 757.35 94.72 o -3 5 0 1209.98 1222.18 71.55 o -2 5 0 4342.77 4234.60 215.15 o -1 5 0 14.89 21.68 3.24 o 0 5 0 7499.62 7006.88 247.05 o 1 5 0 17.63 26.14 2.58 o 2 5 0 6198.62 6273.96 161.17 o 3 5 0 4471.10 4426.00 125.98 o 4 5 0 3535.85 3378.95 111.54 o 5 5 0 6802.85 6746.37 242.34 o 6 5 0 120.36 116.58 17.80 o 7 5 0 3870.06 4154.18 427.69 o 8 5 0 361.17 333.72 30.95 o 9 5 0 1591.38 1520.84 178.23 o -5 6 0 1101.11 1521.83 103.78 o -4 6 0 1461.56 1337.97 67.85 o -3 6 0 609.92 651.98 64.54 o -2 6 0 1783.98 1753.81 141.59 o -1 6 0 159.22 138.69 11.02 o 0 6 0 1385.41 1417.17 56.45 o 1 6 0 139.91 146.12 6.19 o 2 6 0 508.25 473.05 19.93 o 3 6 0 212.90 218.41 15.52 o 4 6 0 32.49 32.28 2.99 o 5 6 0 40.73 48.93 5.20 o 6 6 0 2.99 0.00 6.47 o 7 6 0 39.89 51.99 10.39 o 8 6 0 3.80 4.66 6.24 o -4 7 0 1001.13 988.79 154.16 o -3 7 0 1083.35 1372.63 91.66 o -2 7 0 3703.82 4567.33 264.88 o -1 7 0 271.22 274.20 20.22 o 0 7 0 6979.96 6844.17 300.77 o 1 7 0 557.85 520.58 33.75 o 2 7 0 4700.16 4525.58 249.16 o 3 7 0 3844.19 3703.28 261.81 o 4 7 0 1315.09 1414.69 129.50 o 5 7 0 4279.73 4406.52 346.19 o 6 7 0 1.57 4.15 4.40 o 7 7 0 2458.01 2595.41 222.53 o 8 7 0 207.71 178.33 23.16 o -3 8 0 200.07 181.50 38.62 o -2 8 0 236.40 209.44 35.42 o -1 8 0 66.47 70.88 8.37 o 0 8 0 66.82 74.93 7.01 o 1 8 0 13.58 14.96 3.28 o 2 8 0 45.13 43.83 4.12 o 3 8 0 73.22 76.89 6.65 o 4 8 0 51.34 42.97 4.98 o 5 8 0 305.00 318.19 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3663.55 176.51 o 3 -7 1 0.55 -2.59 9.05 o 4 -7 1 3480.46 3513.25 954.69 o -8 -6 1 1084.76 1065.16 92.87 o -7 -6 1 587.11 654.56 40.72 o -6 -6 1 190.13 186.82 12.63 o -5 -6 1 328.47 328.30 35.86 o -4 -6 1 1.32 -0.75 2.61 o -3 -6 1 835.00 831.07 29.14 o -2 -6 1 24.30 25.63 2.50 o -1 -6 1 231.74 245.52 8.29 o 0 -6 1 42.01 36.39 5.28 o 1 -6 1 34.81 36.64 4.61 o 2 -6 1 89.40 80.84 6.37 o 3 -6 1 71.83 82.15 6.88 o 4 -6 1 370.14 349.91 51.95 o 5 -6 1 192.11 250.66 27.25 o -8 -5 1 1400.01 1436.83 142.83 o -7 -5 1 1819.15 1893.82 179.52 o -6 -5 1 1044.70 1071.91 116.66 o -5 -5 1 5576.58 5725.73 293.90 o -4 -5 1 146.89 146.87 6.60 o -3 -5 1 10193.27 10348.27 492.29 o -2 -5 1 1482.33 1508.36 64.42 o -1 -5 1 9674.16 9572.19 413.62 o 0 -5 1 6926.64 7086.80 247.13 o 1 -5 1 1902.51 1760.95 82.22 o 2 -5 1 10189.06 9758.68 569.98 o 3 -5 1 43.28 44.75 3.11 o 4 -5 1 4933.84 4847.62 202.90 o 5 -5 1 774.29 1053.01 64.76 o 6 -5 1 1384.82 1885.63 160.80 o -8 -4 1 193.57 175.79 12.52 o -7 -4 1 116.58 116.36 21.53 o -6 -4 1 54.12 51.74 6.38 o -5 -4 1 51.63 49.06 4.36 o -4 -4 1 21.83 22.29 2.81 o -3 -4 1 130.04 133.83 5.90 o -2 -4 1 57.69 57.33 2.66 o -1 -4 1 491.38 484.34 17.88 o 0 -4 1 799.50 778.52 25.21 o 1 -4 1 426.23 436.03 17.64 o 2 -4 1 1971.45 2067.41 84.15 o 3 -4 1 73.31 70.76 3.78 o 4 -4 1 2293.24 2338.13 117.10 o 5 -4 1 398.85 452.62 67.55 o 6 -4 1 1850.87 2462.65 164.22 o 7 -4 1 779.58 1016.07 86.17 o -9 -3 1 494.73 456.76 48.39 o -8 -3 1 2549.66 2390.36 314.30 o -7 -3 1 3158.29 3209.29 325.06 o -6 -3 1 1715.15 1744.78 183.62 o -5 -3 1 7967.38 8271.55 562.82 o -4 -3 1 2.77 14.34 6.80 o -3 -3 1 16291.18 15944.33 1589.48 o -2 -3 1 4806.41 4578.21 213.12 o -1 -3 1 11226.09 10369.60 224.61 o 0 -3 1 8021.84 7548.02 292.54 o 1 -3 1 186.65 174.80 5.68 o 2 -3 1 9732.36 10151.34 438.35 o 3 -3 1 82.19 83.78 6.26 o 4 -3 1 5148.04 5423.34 350.02 o 5 -3 1 747.56 693.29 28.75 o 6 -3 1 1005.42 996.32 120.84 o 7 -3 1 1061.02 1410.26 92.44 o -9 -2 1 31.98 31.61 10.75 o -8 -2 1 10.24 8.28 9.32 o 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1 390.16 344.57 32.99 o -8 2 1 1019.63 880.21 147.78 o -7 2 1 2043.70 1950.82 186.49 o -6 2 1 2327.79 2197.98 125.96 o -5 2 1 6010.90 6029.83 268.27 o -4 2 1 31.06 38.88 3.03 o -3 2 1 15637.14 15388.53 691.62 o -2 2 1 3868.27 3968.31 157.86 o -1 2 1 14983.27 15279.40 951.94 o 0 2 1 14741.70 14878.98 1044.75 o 1 2 1 4066.89 3432.13 183.00 o 3 2 1 76.21 84.91 13.42 o 4 2 1 12687.60 11909.34 653.44 o 5 2 1 3796.26 3648.94 212.92 o 6 2 1 3769.95 3454.55 114.40 o 7 2 1 4964.05 5169.06 589.61 o 8 2 1 280.96 240.73 18.37 o 9 2 1 2254.63 2129.91 222.01 o -7 3 1 868.44 819.63 110.05 o -6 3 1 37.37 52.78 5.69 o -5 3 1 988.59 916.29 54.56 o -4 3 1 960.47 958.79 113.98 o -3 3 1 513.64 510.49 23.07 o -2 3 1 259.27 267.42 17.94 o -1 3 1 23.37 18.63 1.26 o 0 3 1 63.42 89.38 5.99 o 1 3 1 5.02 10.46 1.27 o 2 3 1 339.44 298.46 9.01 o 3 3 1 1.31 15.19 4.85 o 4 3 1 576.52 506.08 20.55 o 5 3 1 1081.38 1099.57 52.91 o 6 3 1 1258.16 1215.24 72.00 o 7 3 1 1377.76 1407.76 124.22 o 8 3 1 212.91 193.66 29.86 o 9 3 1 1248.68 1233.06 156.35 o -7 4 1 2178.03 2251.83 186.84 o -6 4 1 758.87 766.33 109.07 o -5 4 1 6051.56 6012.18 716.53 o -4 4 1 406.55 404.22 28.89 o -3 4 1 11421.91 11074.85 462.89 o -2 4 1 4392.23 4219.15 200.85 o -1 4 1 11133.97 11088.39 612.61 o 0 4 1 11057.41 11266.57 652.11 o 1 4 1 1022.64 1040.94 63.77 o 2 4 1 18781.38 17018.40 1123.42 o 3 4 1 227.76 240.24 15.48 o 4 4 1 4260.72 4041.52 88.89 o 5 4 1 2049.04 2051.75 75.22 o 6 4 1 2803.35 2827.67 259.66 o 7 4 1 3492.45 3621.02 393.07 o 8 4 1 164.82 148.81 25.04 o 9 4 1 870.00 805.77 75.80 o -6 5 1 38.73 48.48 7.63 o -5 5 1 40.32 51.10 11.24 o -4 5 1 40.21 34.27 4.05 o -3 5 1 195.48 262.43 36.44 o -2 5 1 132.97 153.44 13.72 o -1 5 1 964.33 938.89 61.26 o 0 5 1 1843.89 1845.43 102.68 o 1 5 1 6.27 13.60 1.85 o 2 5 1 5978.76 5841.59 671.19 o 3 5 1 2.27 10.51 2.58 o 4 5 1 3059.50 3152.05 79.94 o 5 5 1 1259.10 1325.31 43.60 o 6 5 1 1922.26 1907.29 140.81 o 7 5 1 2195.14 2164.47 221.25 o 8 5 1 156.99 138.50 14.67 o 9 5 1 1699.18 1648.57 112.92 o -5 6 1 4531.15 5552.79 409.25 o -4 6 1 0.39 -1.80 5.40 o -3 6 1 5246.66 4570.30 222.75 o -2 6 1 1898.19 1733.74 107.92 o -1 6 1 3254.77 3100.26 194.15 o 0 6 1 5129.02 5274.04 314.64 o 1 6 1 205.24 205.73 15.94 o 2 6 1 6020.20 6521.11 170.27 o 3 6 1 118.86 113.25 5.97 o 4 6 1 2498.33 2504.49 65.90 o 5 6 1 975.63 996.88 44.33 o 6 6 1 443.75 469.51 37.59 o 7 6 1 702.36 697.90 43.64 o 8 6 1 20.01 5.89 6.37 o 9 6 1 36.39 47.07 7.56 o -4 7 1 51.66 58.05 9.30 o -3 7 1 1371.64 1648.21 105.85 o -2 7 1 392.85 378.98 43.87 o -1 7 1 1288.21 1148.23 73.21 o 0 7 1 2521.83 2453.57 140.53 o 1 7 1 183.93 184.66 15.54 o 2 7 1 3968.74 3878.23 205.83 o 3 7 1 13.76 31.92 8.07 o 4 7 1 3451.69 3472.05 205.20 o 5 7 1 1253.11 1270.31 124.87 o 6 7 1 2031.13 2100.72 190.19 o 7 7 1 2189.17 2361.16 164.88 o 8 7 1 169.81 172.93 12.54 o -3 8 1 1084.86 1392.25 98.39 o -2 8 1 822.50 961.48 81.61 o -1 8 1 588.34 677.58 41.42 o 0 8 1 976.09 950.93 81.48 o 1 8 1 146.56 138.18 7.97 o 2 8 1 715.52 717.42 42.15 o 3 8 1 26.92 38.64 5.92 o 4 8 1 221.92 232.29 26.25 o 5 8 1 72.47 72.98 8.06 o 6 8 1 12.62 6.08 4.30 o 7 8 1 13.28 19.84 5.88 o 8 8 1 0.08 4.94 8.61 o -1 9 1 1044.15 934.70 240.34 o 0 9 1 2005.22 2367.60 160.48 o 1 9 1 425.93 487.00 34.22 o 2 9 1 3547.07 3565.33 194.21 o 3 9 1 71.92 74.56 6.26 o 4 9 1 2362.74 2185.21 297.29 o 5 9 1 1158.84 1196.22 72.69 o 6 9 1 789.43 776.52 66.17 o 2 10 1 41.80 42.52 17.26 o 3 10 1 5.52 3.34 4.60 o 4 10 1 34.84 30.71 7.28 o -5 -8 2 463.75 429.83 47.42 o -4 -8 2 849.19 871.30 47.81 o -3 -8 2 2019.31 2034.75 111.59 o -2 -8 2 23.00 23.15 3.87 o -1 -8 2 2265.31 2321.39 113.93 o 0 -8 2 72.42 78.57 23.11 o 1 -8 2 1479.16 1294.55 94.77 o 2 -8 2 571.69 444.19 37.28 o -6 -7 2 191.37 191.78 12.31 o -5 -7 2 98.48 93.04 8.69 o -4 -7 2 239.11 242.12 17.25 o -3 -7 2 919.12 995.32 63.13 o -2 -7 2 977.52 992.54 38.16 o -1 -7 2 2173.65 2085.81 76.87 o 0 -7 2 182.11 167.46 11.03 o 1 -7 2 1771.18 1745.06 127.18 o 2 -7 2 1146.40 1005.91 52.50 o 3 -7 2 1275.91 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