#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103327.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_2103327_Fobs loop_ _publ_author_name 'Garden, Simon J.' 'Fontes, Silvia P.' 'Wardell, James L.' 'Skakle, Janet M. S.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Interplay of hydrogen bonds, iodo···nitro interactions and aromatic \p···\p stacking interactions in iodo-nitroanilines ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 701 _journal_page_last 709 _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 101.155 _cell_angle_gamma 90.000 _cell_length_a 26.5541 _cell_length_b 7.0445 _cell_length_c 16.4416 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file na0135IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_F_calc_maximum 812.29 _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 1202.85 1127.26 332.65 o 6 0 0 2113.89 1671.13 180.02 o 10 0 0 8252.46 7246.17 319.80 o 12 0 0 4487.53 4212.78 286.17 o 14 0 0 2140.83 2240.93 211.86 o 16 0 0 659814.56 627436.06 27989.63 o 18 0 0 8585.81 8977.20 448.86 o 22 0 0 735.28 624.20 282.75 o 24 0 0 204257.92 238515.30 12685.52 o 26 0 0 4932.71 4778.35 584.09 o 28 0 0 1729.48 2192.52 447.11 o 32 0 0 61985.19 84065.27 6399.50 o 1 1 0 35474.32 11555.39 7074.37 o 3 1 0 6233.05 5852.79 434.80 o 5 1 0 3866.74 3792.44 96.39 o 7 1 0 24822.60 21975.90 526.50 o 9 1 0 45094.11 37350.29 887.89 o 11 1 0 10559.94 8844.47 255.15 o 13 1 0 3563.85 2892.43 163.10 o 15 1 0 14884.56 12952.59 475.76 o 17 1 0 36431.46 34633.77 1136.08 o 19 1 0 9198.55 9323.02 413.76 o 21 1 0 1770.01 1722.68 271.98 o 23 1 0 4656.06 5186.73 369.84 o 25 1 0 19021.02 22111.25 1087.58 o 27 1 0 5011.63 6789.43 595.62 o 29 1 0 506.83 462.59 329.21 o 31 1 0 713.03 1233.35 427.82 o 33 1 0 7489.58 9125.24 1265.03 o 0 2 0 1101.12 1281.02 56.55 o 2 2 0 7.18 7.56 21.70 o 4 2 0 30.07 140.00 58.78 o 6 2 0 286.76 272.57 34.10 o 8 2 0 1656.61 1673.32 75.44 o 10 2 0 272.50 295.14 65.77 o 12 2 0 60.21 153.71 62.59 o 14 2 0 350.71 458.40 86.08 o 16 2 0 1857.53 1773.02 168.11 o 18 2 0 259.94 230.25 96.62 o 20 2 0 30.39 90.11 159.77 o 22 2 0 233.64 184.90 143.49 o 24 2 0 959.37 992.92 215.90 o 26 2 0 178.49 -427.55 427.55 o 28 2 0 18.29 -255.22 274.14 o 30 2 0 152.14 -306.73 306.73 o 32 2 0 296.46 94.70 471.08 o 1 3 0 7484.71 6901.78 234.85 o 3 3 0 1914.44 1872.02 63.72 o 5 3 0 1501.82 1467.21 57.31 o 7 3 0 10795.33 10509.06 236.57 o 9 3 0 5420.36 5292.71 140.48 o 11 3 0 2701.98 2706.13 180.18 o 13 3 0 1196.22 1165.95 125.84 o 15 3 0 8752.64 8504.78 243.02 o 17 3 0 4683.50 4320.72 197.40 o 19 3 0 2449.97 2368.44 214.79 o 21 3 0 548.25 521.73 175.78 o 23 3 0 4027.22 3746.43 301.43 o 25 3 0 2930.07 2796.27 364.03 o 27 3 0 1369.12 1629.39 343.88 o 29 3 0 126.98 285.76 282.16 o 31 3 0 1264.89 494.08 523.43 o 0 4 0 290928.94 293025.94 6276.87 o 2 4 0 7.80 124.38 74.76 o 4 4 0 463.46 567.07 50.53 o 6 4 0 831.20 956.43 57.26 o 8 4 0 223848.86 224340.19 4296.74 o 10 4 0 1110.62 1147.85 95.71 o 12 4 0 2087.67 2157.19 112.42 o 14 4 0 1193.66 1270.98 123.56 o 16 4 0 113238.11 110876.31 2438.42 o 18 4 0 1444.10 1402.54 230.83 o 20 4 0 1898.84 1787.16 435.86 o 22 4 0 692.97 338.77 239.29 o 24 4 0 43674.88 43625.55 2242.76 o 26 4 0 750.89 775.93 297.33 o 28 4 0 996.13 722.04 471.57 o 30 4 0 323.35 -142.84 427.55 o 1 5 0 125561.99 131329.92 2184.64 o 3 5 0 20105.49 21480.23 406.23 o 5 5 0 16965.05 17675.24 443.95 o 7 5 0 96655.55 98850.42 1845.21 o 9 5 0 107203.16 113347.34 2213.91 o 11 5 0 16755.55 17308.36 571.85 o 13 5 0 9747.56 9793.39 315.70 o 15 5 0 49837.41 47261.19 1245.20 o 17 5 0 65409.22 63632.67 1874.24 o 19 5 0 10345.52 10262.10 762.15 o 21 5 0 3870.50 3772.04 369.65 o 23 5 0 18756.61 18265.56 1043.91 o 25 5 0 31069.64 30424.87 1955.72 o 27 5 0 4928.15 5286.54 878.57 o 0 6 0 66610.09 73386.05 2110.56 o 2 6 0 2.69 -67.78 67.78 o 4 6 0 125.61 86.61 68.93 o 6 6 0 206.04 99.22 76.89 o 8 6 0 54325.70 57560.65 1129.80 o 10 6 0 272.01 126.55 104.97 o 12 6 0 752.24 772.14 174.38 o 14 6 0 513.69 447.02 165.78 o 16 6 0 30769.25 30113.76 1229.45 o 18 6 0 528.17 402.78 306.23 o 20 6 0 1010.07 512.04 341.94 o 22 6 0 506.45 499.95 426.57 o 24 6 0 13205.40 10195.57 1491.03 o 1 7 0 1734.77 1656.56 157.08 o 3 7 0 8.99 -58.50 91.79 o 5 7 0 2.01 11.22 102.57 o 7 7 0 976.66 757.73 149.31 o 9 7 0 1599.75 1497.76 195.41 o 11 7 0 66.96 -129.74 136.63 o 13 7 0 9.55 84.31 230.41 o 15 7 0 325.74 197.99 221.11 o 17 7 0 814.08 706.61 588.98 o 19 7 0 157.39 490.19 260.25 o 21 7 0 21.03 308.19 278.83 o 0 8 0 48663.71 51242.99 2518.32 o 2 8 0 0.28 242.43 199.34 o 4 8 0 57.68 149.79 181.53 o 6 8 0 44.35 -242.64 242.64 o 8 8 0 40283.00 42184.31 2067.58 o 10 8 0 133.18 152.72 187.67 o 12 8 0 320.34 134.78 171.24 o 14 8 0 28.95 144.91 428.04 o 16 8 0 23510.57 23948.49 2195.46 o 1 9 0 27509.69 24503.49 1685.02 o 3 9 0 3812.59 3730.52 558.65 o 5 9 0 3170.08 2965.43 541.04 o -33 1 1 954.28 1146.49 463.16 o -31 1 1 3813.81 4969.34 568.13 o -29 1 1 22694.93 27797.31 1629.66 o -27 1 1 54.21 547.77 333.62 o -25 1 1 1461.13 1840.25 415.81 o -23 1 1 11570.36 12914.41 870.75 o -21 1 1 56465.37 58709.63 1938.22 o -19 1 1 203.06 166.82 108.82 o -17 1 1 684.03 538.81 107.91 o -15 1 1 26597.00 23462.43 648.18 o -13 1 1 117057.61 102551.13 2121.31 o -11 1 1 5064.70 4465.03 185.59 o -9 1 1 431.90 641.11 64.28 o -7 1 1 37567.20 32093.54 3955.05 o -5 1 1 188501.70 163281.22 7438.65 o -3 1 1 30501.69 25627.31 2310.70 o -1 1 1 2148.94 1735.89 277.02 o 1 1 1 22317.81 21113.35 2548.51 o 3 1 1 159582.14 146947.11 5468.49 o 5 1 1 43508.32 41885.50 2020.27 o 7 1 1 56.53 131.00 56.20 o 9 1 1 7561.58 6785.96 354.07 o 11 1 1 79126.55 71175.91 1792.63 o 13 1 1 23014.49 21105.41 605.80 o 15 1 1 411.24 529.29 117.21 o 17 1 1 4803.07 4395.61 233.38 o 19 1 1 37693.98 37309.87 1516.37 o 21 1 1 10526.16 11169.70 589.15 o 23 1 1 182.85 64.52 190.92 o 25 1 1 2779.83 3274.34 403.58 o 27 1 1 15199.47 18058.32 1182.85 o 29 1 1 4831.65 5150.55 591.81 o 31 1 1 6.75 71.42 427.55 o 33 1 1 1131.08 2080.99 558.98 o -32 2 1 10537.59 12114.82 1087.88 o -30 2 1 5176.17 6897.56 733.45 o -28 2 1 16529.57 19568.42 1264.27 o -26 2 1 888.00 902.28 247.62 o -24 2 1 29740.82 33228.61 1331.37 o -22 2 1 12395.44 13679.75 577.66 o -20 2 1 52827.23 50213.06 2194.48 o -18 2 1 1160.55 1067.40 126.00 o -16 2 1 68247.57 62340.27 1890.27 o -14 2 1 25090.94 23178.87 654.57 o -12 2 1 141011.77 129711.89 4635.39 o -10 2 1 387.78 571.59 57.06 o -8 2 1 124934.76 123055.98 2630.42 o -6 2 1 37438.61 37385.77 674.93 o -4 2 1 300961.88 291933.53 9161.49 o -2 2 1 672.31 766.33 38.92 o 0 2 1 161208.52 157899.27 3394.65 o 2 2 1 27155.77 28352.44 537.52 o 4 2 1 351378.03 347577.47 6391.91 o 6 2 1 2788.52 2871.31 84.50 o 8 2 1 111089.34 109633.11 2365.16 o 10 2 1 7697.20 7575.12 223.69 o 12 2 1 216839.14 203545.95 9295.75 o 14 2 1 1491.08 1489.81 104.59 o 16 2 1 51003.84 49544.89 1035.44 o 18 2 1 1343.43 1285.66 150.27 o 20 2 1 98507.16 97610.53 2747.57 o 22 2 1 488.68 552.13 181.71 o 24 2 1 18412.44 19277.80 1089.59 o 26 2 1 179.79 291.97 240.22 o 28 2 1 36282.32 45054.82 2456.67 o 30 2 1 158.82 503.50 426.64 o 32 2 1 5505.99 6612.79 1105.56 o -31 3 1 3633.56 4143.30 526.11 o -29 3 1 14968.58 18709.61 1258.00 o -27 3 1 76.49 556.69 527.34 o -25 3 1 14623.13 15825.65 1338.90 o -23 3 1 11424.28 11485.31 664.20 o -21 3 1 41551.25 38711.27 1588.90 o -19 3 1 65.43 69.17 111.81 o -17 3 1 22678.78 21515.48 598.74 o -15 3 1 27283.23 26141.24 551.44 o -13 3 1 82873.78 81010.11 1717.26 o -11 3 1 1748.20 1737.87 106.30 o -9 3 1 26967.58 27628.31 576.96 o -7 3 1 44471.76 44903.83 1148.22 o -5 3 1 112855.95 106473.59 1836.54 o -3 3 1 6688.33 6309.70 135.27 o -1 3 1 26716.33 26358.55 486.64 o 1 3 1 47137.33 47050.87 862.47 o 3 3 1 107380.87 104353.28 2040.36 o 5 3 1 10357.47 10285.67 203.80 o 7 3 1 18538.54 19389.08 341.78 o 9 3 1 36471.10 36615.69 1420.63 o 11 3 1 75836.05 71775.46 1943.12 o 13 3 1 8476.76 8332.96 286.19 o 15 3 1 8661.53 9183.84 269.71 o 17 3 1 24281.70 24095.36 641.84 o 19 3 1 39259.91 36816.82 1258.98 o 21 3 1 4820.55 4137.88 277.29 o 23 3 1 2628.13 2427.61 382.33 o 25 3 1 13148.04 13859.56 1682.30 o 27 3 1 14620.23 15792.00 992.51 o 29 3 1 2252.08 2560.75 436.73 o 31 3 1 445.85 187.42 347.31 o -30 4 1 914.32 1165.48 469.44 o -28 4 1 4328.48 3883.86 639.85 o -26 4 1 122.44 -12.88 241.62 o -24 4 1 3839.34 3820.48 516.09 o -22 4 1 1846.65 1750.76 270.32 o -20 4 1 12133.28 11412.41 515.32 o -18 4 1 390.29 380.52 144.07 o -16 4 1 6874.78 6520.49 258.00 o -14 4 1 3001.33 2872.09 157.59 o -12 4 1 27851.45 29255.23 609.19 o -10 4 1 913.91 1030.90 94.53 o -8 4 1 8122.78 7851.30 346.68 o -6 4 1 3926.92 4003.51 114.98 o -4 4 1 46753.48 49614.99 851.40 o -2 4 1 1066.65 1145.57 57.81 o 0 4 1 6874.96 6208.01 153.58 o 2 4 1 3857.51 4017.74 109.42 o 4 4 1 48315.18 52195.77 1135.05 o 6 4 1 453.24 454.93 60.20 o 8 4 1 5170.02 4817.24 143.93 o 10 4 1 2402.11 2513.35 115.14 o 12 4 1 32089.85 32440.48 805.49 o 14 4 1 92.47 201.08 120.14 o 16 4 1 3250.59 2719.43 201.78 o 18 4 1 969.47 683.13 159.11 o 20 4 1 16527.21 14977.72 649.17 o 22 4 1 22.83 -87.17 324.33 o 24 4 1 1476.52 1833.86 339.55 o 26 4 1 300.94 270.95 252.86 o 28 4 1 7131.34 6512.25 598.29 o 30 4 1 11.03 -406.02 406.02 o -27 5 1 31.08 -341.75 341.75 o -25 5 1 432.46 319.35 272.96 o -23 5 1 1021.90 320.90 393.30 o -21 5 1 1978.66 1950.10 319.88 o -19 5 1 5.25 -258.29 258.29 o -17 5 1 819.12 710.37 145.21 o -15 5 1 2309.32 2100.84 161.64 o -13 5 1 3582.34 3539.11 165.67 o -11 5 1 44.34 35.68 62.06 o -9 5 1 1232.19 1314.27 82.94 o -7 5 1 3367.23 3343.45 157.64 o -5 5 1 4619.76 4734.76 132.91 o -3 5 1 245.73 266.62 64.69 o -1 5 1 1581.76 1414.65 87.79 o 1 5 1 2905.14 3095.50 148.73 o 3 5 1 4774.64 4950.72 206.37 o 5 5 1 312.89 287.65 70.33 o 7 5 1 1367.05 1279.89 90.88 o 9 5 1 1799.15 1807.65 133.46 o 11 5 1 4148.24 4137.20 161.95 o 13 5 1 234.03 67.07 158.32 o 15 5 1 567.10 550.03 153.42 o 17 5 1 1088.13 876.55 181.52 o 19 5 1 2737.79 2464.68 326.44 o 21 5 1 184.66 182.11 215.30 o 23 5 1 71.20 -279.35 279.35 o 25 5 1 668.36 865.17 798.84 o 27 5 1 1329.95 1238.86 375.35 o -24 6 1 15873.66 11992.83 1550.71 o -22 6 1 3178.75 3158.94 464.00 o -20 6 1 16435.54 14817.75 882.48 o -18 6 1 789.87 732.50 298.40 o -16 6 1 33182.04 33408.42 1335.73 o -14 6 1 5900.12 5657.83 482.87 o -12 6 1 34441.56 33489.46 1669.58 o -10 6 1 515.36 417.53 110.57 o -8 6 1 53972.18 54663.55 1369.60 o -6 6 1 7637.07 7458.89 227.35 o -4 6 1 54894.02 56205.67 1073.72 o -2 6 1 78.34 266.02 80.94 o 0 6 1 62066.76 62635.56 1162.90 o 2 6 1 6141.19 5829.06 180.85 o 4 6 1 61897.29 64162.16 1187.88 o 6 6 1 16.72 93.60 81.43 o 8 6 1 47961.74 48493.50 1282.94 o 10 6 1 3199.34 3179.61 163.69 o 12 6 1 47338.29 44928.40 2655.68 o 14 6 1 71.35 4.88 313.57 o 16 6 1 26270.77 26511.94 1255.07 o 18 6 1 1365.26 1050.77 379.61 o 20 6 1 25307.58 22246.13 1785.52 o 22 6 1 54.08 95.13 310.57 o 24 6 1 11320.66 10250.48 1478.80 o -21 7 1 28685.94 26876.60 1536.46 o -19 7 1 498.87 796.16 306.40 o -17 7 1 2463.26 2341.23 557.67 o -15 7 1 10932.35 10467.85 588.94 o -13 7 1 48461.32 50681.50 2572.64 o -11 7 1 3446.16 3353.63 520.88 o -9 7 1 1798.89 2383.31 437.46 o -7 7 1 15007.19 15763.87 630.57 o -5 7 1 60757.69 63749.96 1879.56 o -3 7 1 9243.69 8803.63 670.07 o -1 7 1 1032.62 1445.80 195.09 o 1 7 1 14618.92 15144.57 476.13 o 3 7 1 56322.17 60947.22 1725.12 o 5 7 1 13046.06 13281.53 506.45 o 7 7 1 572.74 860.33 140.95 o 9 7 1 11218.61 12109.67 598.55 o 11 7 1 39642.19 41382.52 1526.11 o 13 7 1 11401.61 10882.06 624.42 o 15 7 1 212.80 -176.40 176.40 o 17 7 1 7408.68 8124.37 717.14 o 19 7 1 21735.57 20211.12 2217.96 o 21 7 1 7237.22 5293.95 781.72 o -16 8 1 10930.78 10539.96 1200.46 o -14 8 1 3593.59 3805.85 736.71 o -12 8 1 19514.46 20018.38 1426.46 o -10 8 1 28.67 156.54 327.75 o -8 8 1 14584.66 13526.91 1436.24 o -6 8 1 3792.75 3553.24 311.91 o -4 8 1 29937.10 29280.59 2283.51 o -2 8 1 60.73 133.06 161.52 o 0 8 1 14612.59 14167.33 627.85 o 2 8 1 2897.26 2924.78 433.42 o 4 8 1 33398.36 33653.00 1717.32 o 6 8 1 44.72 -202.23 202.23 o 8 8 1 11036.13 11289.39 991.09 o 10 8 1 1515.62 1685.87 298.03 o 12 8 1 27183.00 25504.09 2071.20 o 14 8 1 11.49 22.82 667.25 o 16 8 1 6281.49 5952.90 516.33 o -5 9 1 1983.79 1491.03 426.57 o -3 9 1 78.47 153.60 390.37 o -1 9 1 1042.28 1135.89 356.13 o 1 9 1 620.24 390.37 363.95 o 3 9 1 1989.94 1619.76 354.66 o 5 9 1 107.06 70.44 368.84 o -34 0 2 1167.93 2621.05 687.79 o -32 0 2 475.93 1166.21 475.49 o -30 0 2 4329.30 6268.40 825.74 o -28 0 2 18292.72 22093.50 1767.91 o -26 0 2 2057.83 2122.08 497.99 o -24 0 2 1413.76 1235.68 441.24 o -22 0 2 11233.09 11562.35 772.91 o -20 0 2 45403.25 46599.74 1653.43 o -18 0 2 2189.90 1923.47 283.73 o -16 0 2 2463.10 2790.06 225.60 o -14 0 2 21490.52 18753.39 668.94 o -12 0 2 73904.75 63882.01 2004.93 o -10 0 2 1977.11 1686.71 192.74 o -8 0 2 2611.78 3054.68 162.14 o -6 0 2 21843.63 20216.41 641.19 o -4 0 2 101512.77 86994.60 5658.39 o 2 0 2 8241.02 8121.64 445.68 o 4 0 2 139478.64 133503.77 3201.64 o 6 0 2 42834.55 41627.71 1285.45 o 8 0 2 395.12 775.49 152.63 o 10 0 2 1553.57 1092.73 136.85 o 12 0 2 127340.95 103851.48 3217.45 o 14 0 2 35960.52 32586.86 1071.43 o 16 0 2 2908.54 2555.63 359.55 o 18 0 2 78.77 97.92 152.80 o 20 0 2 69050.06 69828.06 3185.57 o 22 0 2 17520.82 18964.68 1181.87 o 24 0 2 4612.47 4675.62 616.37 o 26 0 2 54.77 43.05 332.65 o 28 0 2 24372.11 31431.04 2881.29 o 32 0 2 3033.51 3231.55 975.43 o -33 1 2 1384.09 1567.11 432.93 o -31 1 2 1567.12 889.23 331.67 o -29 1 2 38681.89 46731.74 3396.89 o -27 1 2 276.86 281.83 258.93 o -25 1 2 5260.18 6113.52 769.98 o -23 1 2 3994.85 3740.79 522.45 o -21 1 2 98072.58 102148.11 3390.67 o -19 1 2 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