#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012909.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_2012909_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.204 _cell_angle_gamma 90.000 _cell_length_a 15.2372 _cell_length_b 16.2672 _cell_length_c 8.3262 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file tr1033IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 954' _shelx_refln_list_code 4 _shelx_f_calc_maximum 688.96 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 474670.72 470095.91 25028.28 o 6 0 0 49322.75 52454.87 1764.45 o 8 0 0 185968.56 201646.56 6545.96 o 10 0 0 46275.33 48408.14 2079.91 o 12 0 0 28061.05 30639.45 1193.33 o 14 0 0 39715.79 44186.97 1793.13 o 16 0 0 11324.61 10913.65 664.38 o 18 0 0 13181.48 12530.60 1414.91 o 3 1 0 39825.96 41089.27 1098.07 o 5 1 0 1582.14 1575.81 82.20 o 7 1 0 51621.50 55520.96 1267.44 o 9 1 0 25170.50 26743.28 604.97 o 11 1 0 7024.39 7206.01 214.92 o 13 1 0 24766.55 26409.04 901.29 o 15 1 0 95.96 -18.08 83.91 o 17 1 0 10540.64 10704.34 460.14 o 19 1 0 2795.57 2082.56 392.19 o 2 2 0 26317.06 25476.27 630.76 o 4 2 0 1606.33 1642.76 46.01 o 6 2 0 17010.97 17512.08 502.46 o 8 2 0 26734.80 28852.99 664.82 o 10 2 0 10426.39 10914.00 322.47 o 12 2 0 18564.87 19681.98 544.74 o 14 2 0 123.08 167.99 65.03 o 16 2 0 17859.92 18232.44 706.39 o 18 2 0 7.46 0.00 122.70 o 1 3 0 42577.81 37326.14 1452.51 o 3 3 0 54423.42 53350.04 1277.84 o 5 3 0 44890.91 47985.97 1032.16 o 7 3 0 39087.74 40764.39 838.67 o 9 3 0 4952.70 5230.79 145.12 o 11 3 0 29490.31 32207.53 879.49 o 13 3 0 60.05 183.04 64.56 o 15 3 0 6327.31 6423.84 350.04 o 17 3 0 401.98 488.84 113.18 o 19 3 0 7621.05 7877.31 1246.62 o 0 4 0 24989.54 21335.10 794.37 o 2 4 0 2177.59 2019.17 54.48 o 4 4 0 279.31 288.86 52.42 o 6 4 0 492.19 797.58 116.44 o 8 4 0 233.12 269.03 44.64 o 10 4 0 5709.95 6165.26 298.15 o 12 4 0 4573.60 4489.80 173.59 o 14 4 0 491.11 358.85 98.93 o 16 4 0 5217.25 5105.35 248.60 o 18 4 0 58.85 -155.97 155.97 o 1 5 0 168538.23 142064.91 3662.93 o 3 5 0 248971.28 219055.02 8720.32 o 5 5 0 68657.87 66711.82 1427.44 o 7 5 0 109582.57 111268.54 3073.24 o 9 5 0 5448.63 6034.22 180.53 o 11 5 0 60284.65 64324.89 2068.37 o 13 5 0 705.74 909.77 107.70 o 15 5 0 18254.71 19903.77 770.56 o 17 5 0 2.09 146.76 123.87 o 0 6 0 30691.53 26244.16 918.36 o 2 6 0 1103.58 1084.19 53.67 o 4 6 0 3631.63 3405.16 115.28 o 6 6 0 30914.73 30279.08 764.02 o 8 6 0 87.58 24.99 71.51 o 10 6 0 30090.55 31992.29 734.15 o 12 6 0 9760.48 10229.46 511.06 o 14 6 0 11941.50 11969.61 520.26 o 16 6 0 7278.49 7069.67 543.43 o 18 6 0 733.73 366.67 206.06 o 1 7 0 8922.93 9061.46 310.31 o 3 7 0 19834.01 19161.20 544.72 o 5 7 0 24577.93 24897.01 702.41 o 7 7 0 6744.28 6543.73 211.88 o 9 7 0 20591.37 20863.88 603.64 o 11 7 0 39.11 23.89 47.75 o 13 7 0 30677.39 32752.44 1564.71 o 15 7 0 2459.34 2515.63 207.79 o 17 7 0 14149.19 14516.18 1004.58 o 0 8 0 223890.23 196207.31 6608.14 o 2 8 0 12567.17 12227.14 316.96 o 4 8 0 170752.13 155441.83 3465.58 o 6 8 0 27787.82 27594.93 809.96 o 8 8 0 73173.27 74979.99 1768.45 o 10 8 0 46065.03 47983.17 1349.02 o 12 8 0 11793.54 12470.62 468.99 o 14 8 0 16175.66 15738.57 809.72 o 16 8 0 1165.02 1156.85 176.74 o 18 8 0 8807.95 8112.68 1086.69 o 1 9 0 10896.38 9693.18 262.52 o 3 9 0 50226.32 46981.59 1082.47 o 5 9 0 3732.94 3453.13 133.85 o 7 9 0 35069.48 35522.64 768.12 o 9 9 0 3425.54 3497.25 163.20 o 11 9 0 15235.55 15661.68 555.20 o 13 9 0 519.84 382.53 107.04 o 15 9 0 3889.21 3374.50 284.48 o 17 9 0 1539.36 1518.88 266.44 o 0 10 0 37498.12 34714.39 1096.97 o 2 10 0 112.98 268.65 55.25 o 4 10 0 46538.46 43574.19 1030.10 o 6 10 0 130.95 171.16 46.40 o 8 10 0 39048.37 39308.12 1196.20 o 10 10 0 21.13 31.33 95.85 o 12 10 0 29825.20 30353.64 1424.71 o 14 10 0 195.17 250.27 147.92 o 16 10 0 12338.30 10801.50 1158.63 o 1 11 0 3931.50 3724.91 153.51 o 3 11 0 178.38 287.52 50.35 o 5 11 0 652.01 719.83 98.18 o 7 11 0 93.90 256.10 217.82 o 9 11 0 7170.58 7179.84 311.07 o 11 11 0 9.88 110.02 70.58 o 13 11 0 2733.27 2509.74 235.51 o 15 11 0 1267.70 1344.64 416.78 o 0 12 0 19.93 101.07 71.46 o 2 12 0 609.58 505.55 77.26 o 4 12 0 3144.16 3150.09 147.33 o 6 12 0 182.22 167.43 95.54 o 8 12 0 5500.30 5537.28 253.99 o 10 12 0 4772.75 4840.11 316.38 o 12 12 0 17922.58 17599.00 981.36 o 14 12 0 401.46 505.27 159.60 o 16 12 0 10336.14 9502.17 831.09 o 1 13 0 40788.63 41328.38 1133.83 o 3 13 0 56014.87 55679.91 1624.94 o 5 13 0 4812.16 5311.16 353.07 o 7 13 0 57111.54 58503.48 1926.69 o 9 13 0 53.99 74.09 97.14 o 11 13 0 22281.65 23511.18 1184.25 o 13 13 0 1581.57 1613.29 294.09 o 15 13 0 10062.10 10581.58 1483.01 o 0 14 0 40658.26 41933.93 1946.56 o 2 14 0 4510.05 4135.28 204.46 o 4 14 0 22896.74 24092.63 858.02 o 6 14 0 16589.39 16670.91 679.91 o 8 14 0 13099.00 13299.21 478.93 o 10 14 0 17170.79 17586.95 789.19 o 12 14 0 788.48 669.46 160.64 o 14 14 0 7937.48 7421.91 1130.41 o 1 15 0 637.15 806.47 103.77 o 3 15 0 476.75 362.59 102.57 o 5 15 0 5078.87 5544.42 288.21 o 7 15 0 263.92 181.64 71.49 o 9 15 0 14097.98 14984.26 714.52 o 11 15 0 607.45 481.74 147.19 o 13 15 0 13757.73 13381.75 1419.95 o 0 16 0 19246.76 21565.68 1262.33 o 2 16 0 10.00 -60.86 61.30 o 4 16 0 24872.59 25713.39 1147.30 o 6 16 0 2451.33 2331.05 219.68 o 8 16 0 7297.24 7340.40 567.12 o 10 16 0 5349.63 4569.37 745.58 o 12 16 0 1703.05 1491.22 319.88 o 1 17 0 7161.54 8193.66 605.68 o 3 17 0 10156.50 10632.40 622.71 o 5 17 0 1720.79 1721.07 216.50 o 7 17 0 10496.78 10524.41 612.76 o 9 17 0 1830.22 1858.03 303.73 o 11 17 0 6166.35 5527.95 643.71 o 0 18 0 12860.70 14562.76 1731.13 o 2 18 0 241.80 108.52 150.31 o 4 18 0 12809.52 15415.26 1004.88 o 6 18 0 1068.35 1133.52 209.31 o 8 18 0 5962.85 5943.18 604.61 o 10 18 0 3116.37 3489.01 496.90 o 1 19 0 2765.36 2552.26 314.42 o 3 19 0 4730.90 5500.54 621.58 o 5 19 0 528.12 334.90 221.86 o 7 19 0 7334.02 7643.91 928.98 o 0 20 0 29.81 86.91 260.72 o 2 20 0 709.44 569.01 207.94 o 4 20 0 2047.17 1953.44 388.98 o 6 20 0 1642.19 1605.84 296.76 o 1 21 0 4732.26 5700.37 566.93 o -19 1 1 5801.26 4609.97 572.45 o -17 1 1 5523.11 4864.69 280.31 o -15 1 1 5477.92 5733.89 240.22 o -13 1 1 20616.13 23067.67 611.03 o -11 1 1 29878.11 32891.38 763.70 o -9 1 1 64260.25 67655.80 1371.77 o -7 1 1 44341.33 45863.42 990.38 o -5 1 1 161695.14 163235.66 3518.89 o -3 1 1 42462.41 42885.34 1032.31 o -1 1 1 104356.02 81223.47 4014.86 o 3 1 1 134221.22 136790.97 3373.64 o 5 1 1 13575.65 14529.52 427.81 o 7 1 1 110409.20 113841.78 2734.59 o 9 1 1 21001.78 21597.62 818.57 o 11 1 1 52998.80 56655.34 1388.74 o 13 1 1 11570.92 12457.68 395.40 o 15 1 1 12091.80 12368.24 518.67 o 17 1 1 2547.78 2893.27 384.38 o 19 1 1 4519.84 3477.89 533.42 o -18 2 1 10208.70 9727.54 1015.35 o -16 2 1 10637.49 10711.87 431.59 o -14 2 1 32956.61 35346.30 1077.40 o -12 2 1 1786.77 1672.85 139.26 o -10 2 1 35199.20 37852.83 799.13 o -8 2 1 363.19 506.05 44.62 o -6 2 1 27662.13 29091.11 753.24 o -4 2 1 10827.85 10678.54 335.83 o -2 2 1 1134.90 1196.68 54.36 o 0 2 1 5323.40 5330.98 264.41 o 2 2 1 3265.80 3559.05 104.84 o 4 2 1 1473.40 1593.68 51.53 o 6 2 1 7554.69 7764.02 212.56 o 8 2 1 17374.44 18125.28 632.58 o 10 2 1 114.60 96.36 68.87 o 12 2 1 22364.87 23964.68 669.68 o 14 2 1 360.19 572.20 205.89 o 16 2 1 21270.20 20465.82 840.28 o 18 2 1 4318.53 3669.79 423.26 o -19 3 1 8.60 -261.17 261.17 o -17 3 1 23552.07 23806.34 1062.41 o -15 3 1 11611.45 11665.95 544.38 o -13 3 1 27119.94 29003.66 877.11 o -11 3 1 24440.96 25549.43 951.89 o -9 3 1 9859.54 10113.99 315.52 o -7 3 1 31036.85 32096.23 879.34 o -5 3 1 2811.05 2944.60 91.39 o -3 3 1 17457.07 15851.95 450.74 o -1 3 1 29454.96 24647.07 652.76 o 1 3 1 928.71 1033.21 49.22 o 3 3 1 21102.78 20857.54 495.91 o 5 3 1 19936.21 20974.39 550.96 o 7 3 1 175.97 275.12 50.01 o 9 3 1 21220.66 22077.67 536.70 o 11 3 1 5420.82 5400.92 190.51 o 13 3 1 22635.72 23963.79 749.09 o 15 3 1 13242.55 14157.60 557.77 o 17 3 1 7734.09 7240.40 644.44 o -18 4 1 2161.33 1422.47 355.71 o -16 4 1 17404.20 18499.66 784.59 o -14 4 1 9019.44 8838.04 337.91 o -12 4 1 90627.01 98302.85 2800.14 o -10 4 1 618.70 596.56 58.75 o -8 4 1 235689.75 248118.00 7539.18 o -6 4 1 6452.79 6766.27 180.61 o -4 4 1 328091.47 289621.31 8286.46 o -2 4 1 83057.65 71317.93 1827.02 o 0 4 1 253405.50 204920.30 5166.45 o 2 4 1 179534.08 161250.23 4331.64 o 4 4 1 95635.55 96220.41 2748.34 o 6 4 1 226254.89 221843.19 5202.97 o 8 4 1 17354.41 18997.44 406.47 o 10 4 1 144385.88 149014.56 3085.15 o 12 4 1 172.28 197.36 55.40 o 14 4 1 60805.91 65222.79 1981.08 o 16 4 1 3197.54 2744.18 213.36 o 18 4 1 10014.85 8542.72 1058.24 o -19 5 1 1078.49 949.05 490.73 o -17 5 1 7258.17 6335.41 427.12 o -15 5 1 6998.89 6309.96 387.27 o -13 5 1 339.25 390.62 57.03 o -11 5 1 14556.59 16183.67 811.37 o -9 5 1 1144.39 1303.60 100.28 o -7 5 1 25503.46 26289.50 627.60 o -5 5 1 40002.14 41632.37 1218.46 o -3 5 1 17187.46 15122.83 416.59 o -1 5 1 47203.94 41292.99 1027.53 o 1 5 1 7.19 307.95 102.71 o 3 5 1 57501.44 54992.68 1296.37 o 5 5 1 7944.92 8124.22 205.56 o 7 5 1 29846.15 32091.07 776.66 o 9 5 1 20082.68 21787.87 534.29 o 11 5 1 1973.24 2047.38 111.37 o 13 5 1 8341.10 8952.64 340.23 o 15 5 1 182.14 277.37 84.46 o 17 5 1 5078.90 4302.20 426.16 o -18 6 1 3785.43 3823.42 426.27 o -16 6 1 16246.49 15788.88 881.20 o -14 6 1 10447.34 10958.83 492.65 o -12 6 1 14809.44 15526.90 535.75 o -10 6 1 25844.13 27314.16 865.52 o -8 6 1 10206.71 10753.98 455.64 o -6 6 1 8254.37 7410.01 187.03 o -4 6 1 14790.29 14541.57 449.33 o -2 6 1 8070.98 6910.87 214.57 o 0 6 1 34682.61 30781.99 1069.61 o 2 6 1 23444.59 22572.28 927.16 o 4 6 1 6703.24 5883.56 207.50 o 6 6 1 11588.33 11488.03 373.53 o 8 6 1 9501.77 9688.16 282.24 o 10 6 1 4028.48 4026.06 176.47 o 12 6 1 16837.16 17829.57 549.09 o 14 6 1 7543.08 8368.69 447.64 o 16 6 1 8584.84 8063.89 538.54 o 18 6 1 7778.73 7133.72 646.47 o -17 7 1 7754.71 6909.96 843.86 o -15 7 1 1895.50 1583.45 143.07 o -13 7 1 14234.47 14791.62 622.28 o -11 7 1 1271.39 1324.53 103.47 o -9 7 1 24444.24 25199.77 616.80 o -7 7 1 14.41 39.37 43.91 o -5 7 1 12362.67 11716.79 301.51 o -3 7 1 446.92 456.67 65.61 o -1 7 1 36248.13 31321.78 740.76 o 1 7 1 503.80 786.03 216.11 o 3 7 1 29648.64 28473.05 919.03 o 5 7 1 239.34 265.13 50.87 o 7 7 1 11922.40 11379.96 334.95 o 9 7 1 61.36 64.57 66.48 o 11 7 1 14706.96 14855.17 544.38 o 13 7 1 495.20 462.80 98.35 o 15 7 1 9647.65 8606.38 579.29 o 17 7 1 450.98 423.57 179.64 o -18 8 1 2155.29 1757.18 299.83 o -16 8 1 5897.55 5938.08 473.91 o -14 8 1 5290.19 5784.20 303.19 o -12 8 1 3408.58 3388.93 177.82 o -10 8 1 15372.64 16306.39 755.75 o -8 8 1 2590.89 2710.52 90.55 o -6 8 1 16352.55 16195.08 408.10 o -4 8 1 0.25 77.55 51.64 o -2 8 1 12141.01 10953.28 293.83 o 0 8 1 742.12 808.64 91.41 o 2 8 1 32.55 104.78 52.33 o 4 8 1 7465.19 7620.78 247.05 o 6 8 1 61.06 155.74 54.62 o 8 8 1 17157.58 17604.65 479.40 o 10 8 1 678.68 764.42 94.74 o 12 8 1 10740.44 11040.49 439.28 o 14 8 1 2029.96 1753.36 203.12 o 16 8 1 4598.73 4517.40 709.02 o -17 9 1 1771.32 1071.32 302.82 o -15 9 1 11904.62 11178.70 637.44 o -13 9 1 5616.05 5708.32 290.73 o -11 9 1 32355.44 34153.90 1112.92 o -9 9 1 31650.17 32905.39 975.12 o -7 9 1 44571.15 43711.84 1322.21 o -5 9 1 113050.31 107869.16 2379.31 o -3 9 1 10704.95 9520.83 242.58 o -1 9 1 169166.69 147033.06 3509.64 o 1 9 1 905.07 748.14 52.08 o 3 9 1 152612.17 139626.89 3716.04 o 5 9 1 3232.69 3008.81 133.14 o 7 9 1 95158.24 93748.23 2215.37 o 9 9 1 19694.38 21392.25 825.05 o 11 9 1 28573.21 29506.64 1134.84 o 13 9 1 18115.35 18240.27 904.71 o 15 9 1 5742.14 5475.23 488.08 o 17 9 1 5580.05 5064.70 561.83 o -16 10 1 91.97 174.03 207.24 o -14 10 1 15678.30 15224.44 967.30 o -12 10 1 4322.06 4375.31 351.01 o -10 10 1 3591.67 3703.83 176.65 o -8 10 1 10520.12 11066.55 369.41 o -6 10 1 5282.44 4881.08 197.94 o -4 10 1 46706.32 45250.89 1184.12 o -2 10 1 9769.24 9397.11 268.65 o 0 10 1 44489.18 40210.50 950.88 o 2 10 1 32718.25 30537.78 1071.63 o 4 10 1 10236.43 10232.45 307.94 o 6 10 1 43042.20 43172.61 1107.97 o 8 10 1 1815.65 1843.85 112.50 o 10 10 1 7985.02 8301.43 368.10 o 12 10 1 2646.55 2570.92 185.64 o 14 10 1 4097.21 4093.86 402.49 o 16 10 1 8583.82 8112.90 960.59 o -15 11 1 342.35 86.67 183.74 o -13 11 1 23945.45 23724.37 1305.16 o -11 11 1 10724.14 11141.46 444.46 o -9 11 1 7374.28 7851.44 261.14 o -7 11 1 15749.64 15119.53 455.23 o -5 11 1 1271.51 1142.88 98.60 o -3 11 1 7825.97 7110.65 237.80 o -1 11 1 686.79 841.89 102.07 o 1 11 1 5.45 -50.77 50.77 o 3 11 1 239.05 174.92 49.94 o 5 11 1 7194.25 7203.18 265.83 o 7 11 1 643.11 620.95 70.69 o 9 11 1 10925.83 10877.32 404.05 o 11 11 1 2885.09 3084.95 220.85 o 13 11 1 9315.47 8564.59 571.47 o 15 11 1 14461.09 15718.25 1093.20 o -16 12 1 5716.56 4181.73 603.02 o -14 12 1 833.81 874.24 184.22 o -12 12 1 23940.62 24065.50 1081.34 o -10 12 1 49.02 30.87 106.74 o -8 12 1 39127.04 40862.79 1111.25 o -6 12 1 2438.91 2347.27 140.00 o -4 12 1 70355.44 70302.27 1867.66 o -2 12 1 18889.84 18364.75 521.50 o 0 12 1 50565.32 49367.19 1417.79 o 2 12 1 43060.57 41484.46 1251.35 o 4 12 1 27604.23 27811.79 794.69 o 6 12 1 52097.09 52785.31 1570.86 o 8 12 1 2856.70 2761.61 174.89 o 10 12 1 29921.85 30715.36 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