#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103328.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_2103328_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 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 106.669 _cell_angle_gamma 90.000 _cell_length_a 7.6069 _cell_length_b 12.5917 _cell_length_c 10.2546 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file na0135IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2,4-iodo-3-nitroaniline' _shelx_refln_list_code 4 _shelx_F_calc_maximum 346.14 _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 85064.74 71255.20 2967.62 o 3 0 0 27654.69 26537.50 878.97 o 4 0 0 20447.69 22238.19 814.94 o 5 0 0 4260.99 5080.11 159.79 o 6 0 0 4295.64 5841.09 222.50 o 7 0 0 1611.73 1982.64 239.87 o 8 0 0 42.55 46.20 29.88 o 9 0 0 2.28 35.05 35.05 o 1 1 0 8075.19 6947.99 184.35 o 2 1 0 8393.52 6350.95 456.25 o 3 1 0 7961.22 5970.06 344.78 o 4 1 0 5438.45 5281.08 217.41 o 5 1 0 11345.33 13910.34 653.05 o 6 1 0 3767.64 5283.77 211.15 o 7 1 0 6071.13 9342.14 386.16 o 8 1 0 785.58 1141.43 62.12 o 9 1 0 2979.22 4621.06 315.19 o 1 2 0 883.25 809.08 21.00 o 2 2 0 10263.79 8726.42 404.18 o 3 2 0 8393.60 6177.60 526.02 o 4 2 0 9741.59 9012.79 287.10 o 5 2 0 6133.12 6344.09 912.68 o 6 2 0 5686.33 8413.90 319.03 o 7 2 0 2592.93 3855.46 282.87 o 8 2 0 4197.70 6652.42 336.77 o 9 2 0 694.34 814.89 83.32 o 1 3 0 88153.33 89917.57 4213.51 o 2 3 0 6540.27 5560.49 248.65 o 3 3 0 48398.31 44022.21 3501.24 o 4 3 0 5380.48 3931.64 420.07 o 5 3 0 9287.11 8665.26 1175.59 o 6 3 0 1710.99 2194.98 105.04 o 7 3 0 835.32 974.64 61.32 o 8 3 0 155.02 119.92 31.35 o 9 3 0 21.86 69.31 46.21 o 0 4 0 8181.31 8131.72 181.11 o 1 4 0 419.40 455.47 10.32 o 2 4 0 9130.94 8621.20 299.34 o 3 4 0 2192.49 2249.61 154.09 o 4 4 0 7634.05 8320.54 1061.94 o 5 4 0 1399.50 1213.81 75.71 o 6 4 0 5680.67 6881.48 314.91 o 7 4 0 1024.59 1120.13 192.78 o 8 4 0 1961.67 2325.44 577.45 o 9 4 0 97.02 69.05 69.08 o 1 5 0 1.09 26.18 12.07 o 2 5 0 5529.31 5245.95 177.64 o 3 5 0 1287.95 1244.95 73.40 o 4 5 0 9427.35 9178.63 742.60 o 5 5 0 2578.51 2122.11 173.55 o 6 5 0 2221.93 2085.59 529.49 o 7 5 0 4102.06 6278.69 285.46 o 8 5 0 1604.57 1575.85 688.76 o 9 5 0 1379.34 2285.40 186.37 o 0 6 0 42419.21 44200.88 2449.91 o 1 6 0 1589.67 1508.58 51.62 o 2 6 0 48834.92 51234.62 1018.34 o 3 6 0 4216.47 4098.01 211.41 o 4 6 0 7157.43 6748.56 503.24 o 5 6 0 8364.77 7143.14 1360.15 o 6 6 0 147.24 115.10 14.47 o 7 6 0 682.34 779.17 229.72 o 8 6 0 1.97 40.15 29.32 o 1 7 0 3773.48 3992.49 126.22 o 2 7 0 144.93 161.12 7.10 o 3 7 0 2666.58 2844.13 102.24 o 4 7 0 147.29 221.23 28.23 o 5 7 0 2164.61 2222.04 184.93 o 6 7 0 263.84 272.41 44.58 o 7 7 0 1307.78 1269.72 185.60 o 8 7 0 13.35 49.58 35.06 o 0 8 0 2298.90 2264.33 152.00 o 1 8 0 1452.00 1500.49 63.62 o 2 8 0 3619.36 3795.21 99.61 o 3 8 0 3471.86 3560.96 89.50 o 4 8 0 166.80 192.24 14.31 o 5 8 0 6854.05 6433.57 951.65 o 6 8 0 1235.47 1120.91 63.03 o 7 8 0 1553.87 1723.54 294.58 o 8 8 0 1022.55 1393.82 112.97 o 1 9 0 10992.84 11512.32 229.85 o 2 9 0 2929.76 2914.91 60.68 o 3 9 0 4310.08 4472.27 140.01 o 4 9 0 3072.24 3218.64 118.13 o 5 9 0 481.28 440.97 41.06 o 6 9 0 1194.08 1013.33 72.69 o 7 9 0 239.23 303.28 48.67 o 0 10 0 931.91 969.79 47.19 o 1 10 0 92.86 100.58 7.67 o 2 10 0 64.40 76.46 7.75 o 3 10 0 4.04 26.20 11.29 o 4 10 0 74.38 103.01 19.21 o 5 10 0 123.32 165.16 19.07 o 6 10 0 449.69 419.12 43.31 o 7 10 0 136.72 201.12 53.85 o 1 11 0 4799.33 4832.28 149.97 o 2 11 0 2277.80 2387.43 73.46 o 3 11 0 2551.16 2618.62 74.30 o 4 11 0 1240.25 1305.65 52.94 o 5 11 0 185.94 192.08 19.51 o 6 11 0 1306.08 1270.95 85.22 o 0 12 0 1672.47 1811.30 75.85 o 1 12 0 80.78 67.88 10.03 o 2 12 0 431.32 495.14 17.93 o 3 12 0 1741.21 1711.05 52.91 o 4 12 0 13.75 47.98 27.21 o 5 12 0 2028.90 2005.01 136.06 o 6 12 0 531.31 578.32 59.20 o 1 13 0 3.99 13.67 6.70 o 2 13 0 389.16 363.52 17.44 o 3 13 0 1.50 18.54 12.66 o 4 13 0 244.01 221.80 24.17 o 5 13 0 117.36 113.07 38.99 o 0 14 0 13100.85 14158.83 744.42 o 1 14 0 64.37 86.66 17.91 o 2 14 0 5229.23 5390.08 294.31 o 3 14 0 2004.83 1956.03 165.44 o 4 14 0 1547.17 1432.71 87.98 o 1 15 0 185.17 143.66 23.42 o 2 15 0 369.53 345.29 41.31 o 3 15 0 258.69 239.96 36.03 o 0 16 0 509.21 500.59 68.07 o 1 16 0 36.91 60.73 28.63 o -9 1 1 585.94 857.74 122.46 o -8 1 1 98.47 268.24 25.44 o -7 1 1 4199.38 5539.52 669.59 o -6 1 1 16.76 28.25 17.90 o -5 1 1 4271.93 4319.08 661.71 o -4 1 1 10054.68 8727.43 1284.47 o -3 1 1 5949.75 4597.98 323.80 o -2 1 1 9187.58 7776.56 893.98 o -1 1 1 7026.72 6756.47 375.60 o 1 1 1 15403.95 13723.70 1121.77 o 2 1 1 4139.07 2969.50 395.30 o 3 1 1 4951.95 3639.39 333.09 o 4 1 1 1521.51 1297.53 108.96 o 5 1 1 7495.56 8674.44 420.06 o 6 1 1 2979.83 4110.06 121.61 o 7 1 1 212.62 297.72 20.52 o 8 1 1 1615.00 2623.77 202.12 o 9 1 1 1.50 77.89 36.61 o -9 2 1 1.97 95.13 38.92 o -8 2 1 415.73 666.60 81.42 o -7 2 1 163.87 173.28 24.45 o -6 2 1 1781.86 2096.33 240.40 o -5 2 1 4610.44 5218.90 586.66 o -4 2 1 907.02 791.98 60.41 o -3 2 1 14261.83 13828.51 1180.47 o -2 2 1 894.60 973.36 109.72 o -1 2 1 34976.54 31572.56 3868.86 o 0 2 1 16.32 107.05 37.12 o 1 2 1 14709.39 15444.08 658.92 o 2 2 1 16472.52 14104.00 790.35 o 3 2 1 5621.25 5919.01 196.45 o 4 2 1 7648.81 6401.36 816.35 o 5 2 1 69.14 94.33 14.53 o 6 2 1 1463.86 1705.92 74.43 o 7 2 1 40.83 134.87 15.93 o 8 2 1 0.22 25.87 25.31 o 9 2 1 127.40 141.07 33.26 o -9 3 1 0.86 16.10 68.99 o -8 3 1 207.72 297.33 25.41 o -7 3 1 5.67 -2.50 26.26 o -6 3 1 2218.73 2625.08 182.35 o -5 3 1 299.49 322.48 38.63 o -4 3 1 2868.60 2662.37 270.37 o -3 3 1 4.37 13.24 11.94 o -2 3 1 9658.78 7297.86 1815.45 o -1 3 1 301.47 346.71 10.36 o 0 3 1 19734.57 19491.98 547.47 o 1 3 1 5959.63 3915.33 1674.23 o 2 3 1 12263.36 11575.11 367.48 o 3 3 1 779.37 750.19 62.12 o 4 3 1 1485.46 1169.43 183.06 o 5 3 1 448.85 395.28 75.67 o 6 3 1 662.21 725.03 81.53 o 7 3 1 105.84 156.54 16.46 o 8 3 1 154.85 205.80 29.33 o 9 3 1 13.36 -46.37 57.99 o -9 4 1 901.40 1638.46 171.95 o -8 4 1 2796.31 4868.45 329.32 o -7 4 1 1516.60 1897.04 338.45 o -6 4 1 8669.13 9428.65 1046.85 o -5 4 1 204.55 216.49 18.74 o -4 4 1 6400.74 6205.20 735.79 o -3 4 1 1954.98 1693.32 416.03 o -2 4 1 4505.61 4082.61 214.44 o -1 4 1 3209.38 3043.51 82.44 o 0 4 1 44.12 82.17 13.45 o 1 4 1 2778.94 3141.53 353.45 o 2 4 1 9636.24 8519.72 801.98 o 3 4 1 2258.73 1974.27 95.96 o 4 4 1 14893.95 12936.16 1306.47 o 5 4 1 5585.75 4741.28 813.58 o 6 4 1 2819.97 2421.68 390.81 o 7 4 1 5241.94 6301.21 1358.99 o 8 4 1 179.53 116.19 52.16 o -9 5 1 11.32 -11.25 33.72 o -8 5 1 123.03 88.88 36.26 o -7 5 1 1.14 15.92 15.52 o -6 5 1 3529.53 3533.47 367.63 o -5 5 1 839.98 911.46 139.52 o -4 5 1 13422.52 14366.83 1876.64 o -3 5 1 2.39 9.89 6.58 o -2 5 1 29224.57 28338.89 715.25 o -1 5 1 2842.41 2728.68 50.09 o 0 5 1 37285.84 37166.70 1329.69 o 1 5 1 6277.40 6052.00 248.41 o 2 5 1 15063.65 14377.66 1030.22 o 3 5 1 7942.46 7873.51 518.90 o 4 5 1 4156.20 3863.45 227.69 o 5 5 1 926.79 830.52 79.90 o 6 5 1 173.99 144.80 21.96 o 7 5 1 172.70 136.76 16.22 o 8 5 1 116.56 231.94 44.33 o -8 6 1 0.22 29.87 22.01 o -7 6 1 1719.99 1515.36 313.26 o -6 6 1 40.94 53.02 16.01 o -5 6 1 8365.70 7550.33 1724.95 o -4 6 1 1007.94 1134.37 173.40 o -3 6 1 22243.27 21794.88 1075.82 o -2 6 1 1575.51 1629.66 51.52 o -1 6 1 17352.55 16700.34 247.64 o 0 6 1 3676.65 3676.36 144.43 o 1 6 1 25596.88 27287.07 1154.72 o 2 6 1 2131.01 2154.40 169.61 o 3 6 1 7642.18 7320.25 471.35 o 4 6 1 3100.55 2929.26 115.49 o 5 6 1 3129.57 3128.50 222.79 o 6 6 1 123.39 119.35 22.67 o 7 6 1 783.51 870.30 95.04 o 8 6 1 1.14 -6.29 26.70 o -8 7 1 2454.14 4011.42 251.66 o -7 7 1 4864.04 6241.90 550.54 o -6 7 1 6.12 35.97 17.58 o -5 7 1 10210.09 10764.05 1491.47 o -4 7 1 169.63 179.46 27.12 o -3 7 1 3047.44 2820.54 126.15 o -2 7 1 31.49 44.54 5.58 o -1 7 1 6.37 16.31 4.79 o 0 7 1 4.94 18.64 6.57 o 1 7 1 8009.28 8554.69 183.89 o 2 7 1 4715.44 4358.19 128.32 o 3 7 1 9635.58 9907.18 294.45 o 4 7 1 9763.60 9840.13 591.12 o 5 7 1 881.69 781.03 88.62 o 6 7 1 9508.66 8691.84 1063.37 o 7 7 1 954.90 964.07 186.34 o 8 7 1 2674.11 3492.54 301.68 o -8 8 1 124.37 188.20 38.38 o -7 8 1 1857.16 2011.78 175.12 o -6 8 1 228.49 327.49 123.99 o -5 8 1 3892.19 3706.14 352.22 o -4 8 1 83.51 138.89 33.47 o -3 8 1 16071.40 15866.67 455.34 o -2 8 1 319.61 324.31 17.10 o -1 8 1 26953.83 27667.03 543.25 o 0 8 1 4922.30 4950.49 166.64 o 1 8 1 14838.15 14645.78 396.04 o 2 8 1 1788.40 1639.21 76.12 o 3 8 1 5798.32 6262.12 267.95 o 4 8 1 982.65 1003.73 39.31 o 5 8 1 4995.66 5223.12 294.54 o 6 8 1 142.30 181.42 31.40 o 7 8 1 596.96 537.10 55.55 o 8 8 1 6.33 32.20 36.43 o -8 9 1 514.74 512.05 65.33 o -7 9 1 10.51 28.92 32.27 o -6 9 1 4468.29 4605.19 383.25 o -5 9 1 118.28 121.42 19.83 o -4 9 1 14117.65 13675.07 725.52 o -3 9 1 189.25 198.34 16.52 o -2 9 1 24278.00 25202.27 424.67 o -1 9 1 2465.95 2522.92 58.26 o 0 9 1 27694.90 28926.25 1026.34 o 1 9 1 3135.30 3157.48 140.66 o 2 9 1 18663.01 19570.14 540.41 o 3 9 1 4655.47 4998.62 107.73 o 4 9 1 6957.84 7316.05 1239.72 o 5 9 1 1533.83 1367.45 220.32 o 6 9 1 632.04 483.63 50.51 o 7 9 1 165.02 178.20 53.06 o -7 10 1 1736.25 2249.25 396.06 o -6 10 1 4767.43 5017.83 272.66 o -5 10 1 2353.56 2547.01 222.38 o -4 10 1 6853.21 7153.33 294.76 o -3 10 1 34.07 49.89 10.60 o -2 10 1 2349.90 2521.86 104.01 o -1 10 1 288.60 291.60 13.37 o 0 10 1 389.02 358.99 39.92 o 1 10 1 1386.31 1347.03 60.84 o 2 10 1 3290.65 3386.63 145.10 o 3 10 1 4833.01 4763.90 188.03 o 4 10 1 5120.08 2964.00 1025.00 o 5 10 1 4989.05 4790.81 809.95 o 6 10 1 1862.37 1780.02 105.49 o 7 10 1 6315.31 6661.61 695.20 o -7 11 1 195.56 168.48 49.65 o -6 11 1 2118.76 2232.78 207.98 o -5 11 1 279.46 239.90 19.22 o -4 11 1 4621.55 4762.44 168.91 o -3 11 1 199.48 188.59 13.23 o -2 11 1 10121.11 10688.42 210.55 o -1 11 1 369.75 352.28 18.60 o 0 11 1 12041.63 12127.02 384.55 o 1 11 1 2319.73 2337.08 87.48 o 2 11 1 7309.33 7443.95 267.48 o 3 11 1 443.40 472.43 21.28 o 4 11 1 2092.55 1709.05 266.69 o 5 11 1 0.57 27.97 16.71 o 6 11 1 1628.01 1767.25 115.17 o -6 12 1 36.17 3.92 32.70 o -5 12 1 4935.24 4772.72 236.62 o -4 12 1 18.48 13.28 12.49 o -3 12 1 12058.29 13392.24 300.18 o -2 12 1 691.49 697.43 23.21 o -1 12 1 23086.01 25090.26 606.81 o 0 12 1 1320.30 1308.86 55.07 o 1 12 1 10968.81 10923.54 382.83 o 2 12 1 4013.46 4204.88 166.44 o 3 12 1 6712.68 6823.14 272.55 o 4 12 1 2007.58 2019.13 199.53 o 5 12 1 1699.58 1635.55 99.88 o 6 12 1 685.89 570.67 68.88 o -5 13 1 3711.62 3455.14 190.61 o -4 13 1 4.15 46.38 36.67 o -3 13 1 2437.57 2465.50 196.79 o -2 13 1 0.28 7.01 9.68 o -1 13 1 162.08 165.04 24.82 o 0 13 1 418.29 366.54 18.67 o 1 13 1 1735.75 1619.94 65.12 o 2 13 1 1153.67 1097.05 57.45 o 3 13 1 1425.70 1333.93 88.78 o 4 13 1 4291.97 4364.46 431.30 o 5 13 1 1362.00 1336.20 98.47 o -5 14 1 865.03 812.90 133.32 o -4 14 1 121.99 98.54 26.34 o -3 14 1 2460.05 2458.48 258.52 o -2 14 1 120.65 115.29 43.24 o -1 14 1 2456.27 2629.94 91.68 o 0 14 1 74.57 131.14 31.57 o 1 14 1 3633.20 3647.43 245.43 o 2 14 1 68.52 62.59 16.49 o 3 14 1 2186.00 2402.70 243.31 o 4 14 1 43.09 14.18 33.52 o -3 15 1 30.38 58.53 33.75 o -2 15 1 7349.28 7542.39 434.75 o -1 15 1 862.85 797.91 57.92 o 0 15 1 7147.93 6885.35 563.99 o 1 15 1 2258.14 2332.11 163.73 o 2 15 1 4383.64 4608.83 814.26 o 3 15 1 1356.56 1624.48 162.43 o -1 16 1 46.07 63.13 38.03 o 0 16 1 20.88 54.07 42.72 o 1 16 1 44.36 -15.25 32.85 o -9 0 2 0.22 64.73 38.86 o -8 0 2 2279.58 3180.21 455.43 o -7 0 2 1.13 99.46 36.41 o -6 0 2 14924.67 14640.75 1744.37 o -5 0 2 549.50 521.58 52.73 o -4 0 2 45412.08 46744.70 1983.07 o -3 0 2 16721.23 18483.25 878.29 o -2 0 2 119811.41 100967.13 4499.52 o -1 0 2 18450.70 18152.09 848.24 o 0 0 2 40569.65 41559.55 1266.92 o 1 0 2 71529.08 81664.09 2883.97 o 2 0 2 31005.61 30406.18 1267.47 o 3 0 2 24325.40 20081.60 3215.28 o 4 0 2 2779.05 1929.33 443.06 o 5 0 2 5286.73 4766.78 930.25 o 6 0 2 124.43 133.53 18.90 o 7 0 2 90.05 40.52 21.05 o 8 0 2 22.78 64.97 28.59 o -9 1 2 874.55 1291.81 86.98 o -8 1 2 4016.53 6008.59 437.26 o -7 1 2 1861.97 2212.63 148.23 o -6 1 2 6550.23 6894.50 358.49 o -5 1 2 1862.07 1380.63 451.83 o -4 1 2 12731.08 10884.31 1314.28 o -3 1 2 6042.95 5520.26 342.26 o -2 1 2 3118.31 2787.54 106.84 o -1 1 2 2529.68 2558.26 48.88 o 0 1 2 78.39 81.96 21.49 o 1 1 2 17641.39 18367.41 379.91 o 2 1 2 240.96 321.94 20.47 o 3 1 2 21572.99 17975.09 1013.74 o 4 1 2 74.92 92.58 14.72 o 5 1 2 13304.17 12849.77 2170.21 o 6 1 2 9.17 63.75 11.86 o 7 1 2 7336.59 10344.05 561.03 o 8 1 2 37.41 87.49 23.38 o -9 2 2 2925.69 4259.60 765.81 o -8 2 2 747.96 1102.84 104.94 o -7 2 2 5335.61 5851.46 1146.32 o -6 2 2 965.68 1008.41 159.68 o -5 2 2 11568.42 10487.27 2946.46 o -4 2 2 120.82 100.85 12.45 o -3 2 2 1538.77 1251.77 152.74 o -2 2 2 15.38 13.48 9.50 o -1 2 2 591.35 599.37 17.33 o 0 2 2 32245.19 33970.48 705.52 o 1 2 2 1409.37 1353.15 46.19 o 2 2 2 23438.29 22041.26 688.06 o 3 2 2 1080.52 914.79 87.62 o 4 2 2 13639.73 10907.57 1341.26 o 5 2 2 42.92 42.51 8.85 o 6 2 2 13820.95 16489.09 889.51 o 7 2 2 32.62 63.70 20.35 o 8 2 2 3665.19 5762.22 495.57 o -9 3 2 254.91 231.10 44.06 o -8 3 2 199.46 221.29 22.49 o -7 3 2 5393.58 5602.33 1029.10 o -6 3 2 373.49 432.67 42.90 o -5 3 2 28722.83 29708.66 4048.95 o -4 3 2 575.57 642.68 63.67 o -3 3 2 64931.84 67689.93 8399.45 o -2 3 2 33220.07 30235.00 4158.69 o -1 3 2 96140.53 106480.31 4812.61 o 0 3 2 72312.48 79875.16 1916.09 o 1 3 2 27089.12 29111.34 1147.79 o 2 3 2 39365.45 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