#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013514.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_2013514_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; 4-Iodoanilinium 3-nitrophthalate(1--): tripartite sheets built from O---H···O and N---H···O hydrogen bonds ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o509 _journal_page_last o511 _journal_volume 59 _journal_year 2003 _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 106.712 _cell_angle_gamma 90.000 _cell_length_a 14.7434 _cell_length_b 8.1274 _cell_length_c 13.2487 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file sk1653Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 462.98 _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 3 0 0 712.79 809.80 21.52 o 4 0 0 426.74 423.83 11.92 o 5 0 0 55.25 80.22 10.72 o 6 0 0 13363.02 12515.56 397.96 o 7 0 0 8673.70 8310.86 190.05 o 8 0 0 19895.50 20026.45 409.95 o 9 0 0 13644.47 13643.83 265.74 o 10 0 0 15390.38 15288.08 309.07 o 11 0 0 2988.97 2932.64 83.22 o 12 0 0 6.23 0.00 26.08 o 13 0 0 159.39 129.97 52.02 o 14 0 0 427.50 518.23 77.82 o 15 0 0 497.85 516.43 77.54 o 16 0 0 3587.25 4348.50 308.92 o 18 0 0 1418.41 1711.14 178.81 o 2 1 0 21391.31 20670.27 395.89 o 3 1 0 9376.46 9270.96 189.32 o 4 1 0 30062.57 28378.96 505.23 o 5 1 0 27776.74 26571.16 528.74 o 6 1 0 12730.77 12374.03 211.61 o 7 1 0 7062.71 6620.10 105.63 o 8 1 0 839.87 846.93 17.00 o 9 1 0 21.46 26.02 8.24 o 10 1 0 2144.27 2107.70 40.77 o 11 1 0 8257.06 8122.08 163.44 o 12 1 0 3761.29 3744.04 90.83 o 13 1 0 4555.66 5027.50 128.17 o 14 1 0 5044.83 5486.83 242.16 o 15 1 0 3033.88 3320.16 164.53 o 16 1 0 665.55 619.00 72.83 o 17 1 0 928.83 1029.14 154.39 o 18 1 0 310.56 237.16 61.28 o 0 2 0 473.35 497.56 11.35 o 1 2 0 18727.57 18180.07 282.12 o 2 2 0 7237.52 7157.67 117.98 o 3 2 0 12243.70 12101.49 232.34 o 4 2 0 1850.29 2052.84 37.84 o 5 2 0 598.62 608.35 11.63 o 6 2 0 3415.65 3363.11 50.82 o 7 2 0 4786.31 4540.08 69.07 o 8 2 0 7338.33 7143.98 113.22 o 9 2 0 9656.73 9861.64 151.67 o 10 2 0 3097.04 3116.97 59.75 o 11 2 0 2159.72 2161.27 78.18 o 12 2 0 5912.33 5832.97 139.31 o 13 2 0 468.57 423.91 33.66 o 14 2 0 910.45 806.39 48.52 o 15 2 0 2046.03 2117.82 93.55 o 16 2 0 2370.69 2504.72 123.28 o 17 2 0 1201.13 1292.99 88.82 o 18 2 0 1081.51 1477.97 178.40 o 1 3 0 3561.00 3603.31 50.20 o 2 3 0 28.67 33.54 14.52 o 3 3 0 17296.63 17837.83 277.61 o 4 3 0 3595.61 3562.91 60.26 o 5 3 0 3042.81 3118.41 55.00 o 6 3 0 1974.33 1857.09 34.96 o 7 3 0 1484.16 1432.84 27.26 o 8 3 0 1047.49 1114.76 27.52 o 9 3 0 29.41 25.87 10.79 o 10 3 0 1247.31 1205.42 27.76 o 11 3 0 1345.05 1217.19 34.98 o 12 3 0 1119.51 1187.87 47.22 o 13 3 0 211.12 290.42 31.72 o 14 3 0 1838.61 1841.59 73.38 o 15 3 0 711.11 834.88 130.52 o 16 3 0 458.82 486.51 43.50 o 17 3 0 10.59 -25.59 54.24 o 0 4 0 137.17 202.64 12.48 o 1 4 0 8364.31 8807.37 114.30 o 2 4 0 1178.33 1356.49 23.82 o 3 4 0 11.96 -8.95 8.95 o 4 4 0 1032.04 1142.46 22.76 o 5 4 0 827.83 824.84 17.99 o 6 4 0 86.27 77.50 9.01 o 7 4 0 208.36 195.26 10.78 o 8 4 0 989.69 924.91 25.36 o 9 4 0 647.24 617.94 22.91 o 10 4 0 2.91 -12.57 12.57 o 11 4 0 222.72 203.61 27.83 o 12 4 0 21.30 0.00 38.77 o 13 4 0 2.56 -25.82 25.82 o 14 4 0 106.82 37.24 33.70 o 15 4 0 25.55 28.27 30.21 o 16 4 0 361.34 295.15 47.01 o 1 5 0 397.06 489.08 11.13 o 2 5 0 354.15 330.56 8.05 o 3 5 0 1469.15 1322.22 25.28 o 4 5 0 506.36 497.46 16.97 o 5 5 0 1.09 -6.36 8.99 o 6 5 0 7.31 -9.80 9.80 o 7 5 0 4624.48 4466.53 86.77 o 8 5 0 413.40 427.46 22.90 o 9 5 0 1702.07 1587.66 43.26 o 10 5 0 539.99 504.17 23.80 o 11 5 0 216.79 217.51 25.82 o 12 5 0 26.18 -21.08 21.08 o 13 5 0 4.37 -15.55 43.08 o 14 5 0 145.19 109.78 25.82 o 15 5 0 3.89 0.00 52.15 o 16 5 0 0.03 -28.47 45.17 o 0 6 0 1915.55 1949.89 51.10 o 1 6 0 5572.06 5628.30 85.99 o 2 6 0 1941.94 1956.22 37.63 o 3 6 0 261.69 257.63 9.65 o 4 6 0 2008.29 2004.04 40.83 o 5 6 0 38.57 51.75 12.13 o 6 6 0 80.43 53.93 13.98 o 7 6 0 1446.04 1349.43 38.79 o 8 6 0 2200.96 2082.98 52.15 o 9 6 0 1399.41 1249.20 43.37 o 10 6 0 1408.98 911.20 303.20 o 11 6 0 156.62 161.51 30.50 o 12 6 0 6.83 28.47 30.52 o 13 6 0 9.73 4.70 27.86 o 14 6 0 396.07 388.51 55.59 o 15 6 0 193.99 105.26 41.13 o 1 7 0 1899.87 1980.33 43.14 o 2 7 0 655.06 646.69 20.19 o 3 7 0 2475.40 2439.16 48.83 o 4 7 0 1360.33 1284.05 32.16 o 5 7 0 5686.74 5687.92 121.66 o 6 7 0 4087.33 4150.24 89.66 o 7 7 0 213.40 185.53 16.47 o 8 7 0 374.49 326.18 24.80 o 9 7 0 105.21 90.49 25.85 o 10 7 0 313.31 293.55 46.66 o 11 7 0 1196.19 1188.45 68.63 o 12 7 0 1927.20 1943.71 93.60 o 13 7 0 1521.40 1469.64 92.54 o 0 8 0 1937.93 2307.52 131.94 o 1 8 0 5749.94 5825.28 120.39 o 2 8 0 1848.01 1960.16 45.34 o 3 8 0 495.26 493.27 23.79 o 4 8 0 959.39 889.28 29.35 o 5 8 0 799.81 776.67 55.52 o 6 8 0 521.22 459.26 27.79 o 7 8 0 3808.20 3910.87 114.66 o 8 8 0 2342.97 2168.82 80.33 o 9 8 0 2127.23 1963.98 87.07 o 10 8 0 1652.34 1595.03 69.78 o 11 8 0 1594.12 1431.11 69.82 o 1 9 0 220.60 263.82 23.21 o 2 9 0 2096.92 2121.77 64.42 o 3 9 0 3003.30 3036.69 88.90 o 4 9 0 4267.32 4246.63 121.46 o 5 9 0 1101.66 1084.48 43.49 o 6 9 0 2799.36 2641.40 89.25 o 7 9 0 728.83 645.77 36.68 o 8 9 0 130.08 63.49 31.02 o 9 9 0 151.83 47.84 35.06 o 0 10 0 1033.64 1094.32 90.93 o 1 10 0 1286.07 1354.66 69.88 o 2 10 0 2569.76 2455.44 102.41 o 3 10 0 248.23 239.31 44.58 o 4 10 0 0.27 12.90 38.63 o 5 10 0 2.37 9.36 48.26 o -18 1 1 231.75 171.49 61.25 o -17 1 1 42.25 51.26 54.39 o -16 1 1 272.60 223.39 42.80 o -15 1 1 227.49 231.81 32.92 o -14 1 1 1309.43 1260.61 64.99 o -13 1 1 7.93 -8.57 18.68 o -12 1 1 847.02 806.93 31.96 o -11 1 1 403.67 387.44 18.52 o -10 1 1 2274.11 2277.33 40.64 o -9 1 1 4023.76 4102.65 64.50 o -8 1 1 1912.06 1836.00 35.11 o -7 1 1 6183.72 6284.32 106.81 o -6 1 1 1327.49 1376.35 23.64 o -5 1 1 1272.58 1216.27 23.39 o -4 1 1 2008.17 1980.71 37.58 o -3 1 1 1951.17 2034.37 36.61 o -2 1 1 15180.69 14533.17 257.69 o -1 1 1 2793.17 2344.07 243.40 o 1 1 1 3944.29 3799.35 65.14 o 2 1 1 2000.63 2129.88 38.11 o 3 1 1 276.46 245.49 9.45 o 4 1 1 179.84 188.69 9.23 o 5 1 1 1573.19 1829.14 39.70 o 6 1 1 10125.67 10545.98 191.45 o 7 1 1 7.97 29.35 9.22 o 8 1 1 349.02 290.29 10.26 o 9 1 1 536.81 536.23 18.42 o 10 1 1 35.01 21.58 8.96 o 11 1 1 932.60 902.92 34.79 o 12 1 1 1704.38 1722.23 60.87 o 13 1 1 754.58 689.63 44.95 o 14 1 1 156.23 92.88 42.94 o 15 1 1 615.84 597.42 103.89 o 16 1 1 776.13 724.22 103.48 o -18 2 1 1.38 -21.91 61.31 o -17 2 1 119.04 50.97 44.15 o -16 2 1 273.08 306.89 60.02 o -15 2 1 2908.37 2987.08 145.13 o -14 2 1 1805.34 1913.03 70.00 o -13 2 1 3529.35 3680.61 116.89 o -12 2 1 1827.69 1747.10 63.06 o -11 2 1 672.92 661.59 21.60 o -10 2 1 31.02 49.53 11.88 o -9 2 1 762.75 780.29 17.90 o -8 2 1 1667.82 1619.40 27.11 o -7 2 1 1111.07 905.37 20.40 o -6 2 1 1563.92 1371.10 29.28 o -5 2 1 50785.25 51987.29 1158.03 o -4 2 1 17.70 25.39 17.95 o -3 2 1 19972.77 19769.43 325.20 o -2 2 1 999.37 1167.80 18.50 o -1 2 1 370.63 289.45 9.52 o 0 2 1 689.93 738.52 16.66 o 1 2 1 9701.09 9652.47 158.07 o 2 2 1 2580.05 2397.09 41.40 o 3 2 1 10961.75 11016.57 212.69 o 4 2 1 13037.33 13055.66 275.15 o 5 2 1 9344.76 9250.62 180.18 o 6 2 1 3221.23 3186.90 51.75 o 7 2 1 476.61 412.21 11.49 o 8 2 1 775.38 767.33 21.30 o 9 2 1 253.40 258.04 14.50 o 10 2 1 106.13 99.98 11.90 o 11 2 1 11091.70 11614.80 241.81 o 12 2 1 2035.07 2063.80 77.90 o 13 2 1 2157.67 2054.04 72.22 o 14 2 1 1716.17 1734.35 83.88 o 15 2 1 95.74 78.37 78.37 o 16 2 1 529.26 487.58 59.25 o 17 2 1 263.71 234.47 63.11 o -17 3 1 1744.93 1703.39 101.52 o -16 3 1 1639.11 1718.99 85.74 o -15 3 1 726.40 835.72 59.53 o -14 3 1 59.67 42.69 26.42 o -13 3 1 2.91 -15.49 17.23 o -12 3 1 2686.18 2643.05 80.55 o -11 3 1 3129.36 3153.57 73.74 o -10 3 1 9039.18 9582.04 165.25 o -9 3 1 6083.77 6130.00 100.13 o -8 3 1 6168.89 6111.52 112.22 o -7 3 1 5853.54 5848.47 103.72 o -6 3 1 130.74 86.06 10.89 o -5 3 1 2994.85 3163.92 53.83 o -4 3 1 611.32 559.23 10.57 o -3 3 1 5336.55 5157.40 80.45 o -2 3 1 4601.92 4684.96 63.02 o -1 3 1 20176.55 19731.38 275.49 o 0 3 1 14083.93 13383.69 205.40 o 1 3 1 20304.62 19832.73 336.28 o 2 3 1 18858.20 19150.12 308.94 o 3 3 1 2004.90 2040.71 36.71 o 4 3 1 33.80 47.73 8.99 o 5 3 1 1525.55 1507.80 27.12 o 6 3 1 7173.49 7403.93 119.24 o 7 3 1 9924.85 10236.78 158.37 o 8 3 1 11858.22 12039.30 185.49 o 9 3 1 8848.33 9166.13 149.16 o 10 3 1 3700.79 3394.90 104.30 o 11 3 1 1713.92 1694.91 72.59 o 12 3 1 375.97 393.85 47.79 o 13 3 1 378.79 424.18 44.89 o 14 3 1 641.86 765.64 73.89 o 15 3 1 1718.55 1709.81 89.52 o 16 3 1 1676.06 1726.02 98.35 o 17 3 1 1161.89 1183.77 98.25 o -17 4 1 263.80 260.50 48.67 o -16 4 1 1169.82 1196.77 69.73 o -15 4 1 1761.31 1872.89 82.93 o -14 4 1 3901.39 4251.20 179.60 o -13 4 1 5364.35 5328.81 169.35 o -12 4 1 7417.45 7309.46 336.58 o -11 4 1 2228.38 2369.56 167.25 o -10 4 1 798.38 791.23 23.60 o -9 4 1 604.33 635.99 19.78 o -8 4 1 1844.11 1800.27 36.15 o -7 4 1 2113.16 2087.52 37.33 o -6 4 1 15212.62 15564.53 256.57 o -5 4 1 14382.89 13861.97 217.94 o -4 4 1 27551.17 28770.03 516.28 o -3 4 1 12407.82 12869.66 189.91 o -2 4 1 4425.27 4392.61 63.73 o -1 4 1 1076.07 1342.92 23.84 o 0 4 1 311.57 288.01 8.98 o 1 4 1 4760.79 4627.90 61.75 o 2 4 1 10372.50 10581.33 158.78 o 3 4 1 13516.94 13901.95 241.03 o 4 4 1 9624.67 9635.92 168.50 o 5 4 1 12949.05 12952.09 237.22 o 6 4 1 4442.80 4438.40 78.39 o 7 4 1 6121.37 6327.43 115.53 o 8 4 1 0.73 -9.65 10.93 o 9 4 1 1320.90 1278.25 35.24 o 10 4 1 2256.30 2302.32 59.14 o 11 4 1 1451.54 1461.04 50.05 o 12 4 1 5378.60 5319.62 188.82 o 13 4 1 5937.72 6317.38 187.27 o 14 4 1 1981.27 2319.70 88.95 o 15 4 1 1820.13 1972.63 128.47 o 16 4 1 129.31 82.66 53.21 o -16 5 1 2128.61 2593.20 138.90 o -15 5 1 414.32 337.26 48.41 o -14 5 1 116.76 51.58 30.30 o -13 5 1 129.72 83.85 25.80 o -12 5 1 899.60 957.12 59.15 o -11 5 1 4238.40 4098.99 184.96 o -10 5 1 6113.59 6171.95 143.62 o -9 5 1 6369.41 6497.35 121.12 o -8 5 1 13163.05 13375.92 318.52 o -7 5 1 1856.74 1755.05 37.91 o -6 5 1 6782.43 6826.03 114.72 o -5 5 1 494.42 493.78 16.97 o -4 5 1 2138.85 2181.07 36.17 o -3 5 1 3719.96 3807.64 55.43 o -2 5 1 15941.07 16424.83 216.29 o -1 5 1 7840.33 7752.16 105.57 o 0 5 1 12481.69 12421.37 227.77 o 1 5 1 12076.89 12068.53 153.05 o 2 5 1 3655.78 3695.94 56.46 o 3 5 1 2729.17 2716.43 41.33 o 4 5 1 19.83 44.48 8.99 o 5 5 1 2435.57 2342.12 46.49 o 6 5 1 7015.78 7068.78 125.10 o 7 5 1 4889.42 4936.21 95.65 o 8 5 1 2784.15 2778.69 65.27 o 9 5 1 5748.31 5825.57 140.58 o 10 5 1 3701.93 3914.84 113.79 o 11 5 1 4387.94 4391.72 192.45 o 12 5 1 151.87 125.19 25.85 o 13 5 1 140.67 135.53 43.33 o 14 5 1 1492.71 1724.12 118.93 o 15 5 1 950.99 1010.00 99.13 o -15 6 1 825.25 804.40 70.28 o -14 6 1 2564.62 2732.27 144.18 o -13 6 1 3121.69 3266.33 138.02 o -12 6 1 644.31 622.32 38.82 o -11 6 1 533.31 514.10 48.17 o -10 6 1 270.54 242.05 26.63 o -9 6 1 64.97 66.60 22.07 o -8 6 1 206.63 188.86 17.71 o -7 6 1 4429.02 4467.36 114.85 o -6 6 1 6373.96 6622.08 125.67 o -5 6 1 2771.15 2810.59 49.07 o -4 6 1 9014.43 9411.22 156.50 o -3 6 1 1103.67 1021.52 28.51 o -2 6 1 2801.09 2896.23 46.94 o -1 6 1 2600.20 2708.03 55.10 o 0 6 1 815.78 852.70 29.01 o 1 6 1 30.98 34.00 8.50 o 2 6 1 5622.61 5938.78 96.71 o 3 6 1 8941.54 9146.35 149.08 o 4 6 1 8780.20 8888.38 159.24 o 5 6 1 2214.94 2206.64 47.01 o 6 6 1 5880.20 5929.68 137.68 o 7 6 1 1031.86 941.35 30.06 o 8 6 1 113.97 77.81 19.07 o 9 6 1 45.92 67.04 23.06 o 10 6 1 1633.18 1548.71 184.45 o 11 6 1 1923.20 1770.39 77.63 o 12 6 1 4076.12 4399.79 180.48 o 13 6 1 943.70 949.22 58.58 o 14 6 1 1590.57 1502.32 86.92 o -14 7 1 165.20 77.82 44.93 o -13 7 1 394.69 400.29 47.48 o -12 7 1 107.00 100.44 33.17 o -11 7 1 2521.71 2500.76 119.94 o -10 7 1 382.94 387.61 33.97 o -9 7 1 2824.28 2805.46 129.17 o -8 7 1 680.28 638.38 34.30 o -7 7 1 1241.32 1290.30 41.78 o -6 7 1 189.93 145.79 13.73 o -5 7 1 72.90 56.47 13.71 o -4 7 1 628.61 562.66 19.95 o -3 7 1 2055.51 2120.11 43.18 o -2 7 1 2831.60 3030.32 57.97 o -1 7 1 3735.44 4007.30 78.31 o 0 7 1 3623.21 3800.83 71.77 o 1 7 1 1504.64 1672.14 37.94 o 2 7 1 164.41 225.29 14.44 o 3 7 1 421.91 427.21 18.79 o 4 7 1 784.21 708.36 21.66 o 5 7 1 149.27 133.05 12.74 o 6 7 1 135.71 111.68 13.13 o 7 7 1 2704.40 2623.74 115.93 o 8 7 1 3142.62 3081.78 122.85 o 9 7 1 1016.86 1129.00 54.28 o 10 7 1 2871.20 3104.96 109.30 o 11 7 1 3.27 -28.94 37.00 o 12 7 1 276.64 242.56 38.85 o 13 7 1 0.93 -0.02 37.18 o -12 8 1 140.58 119.38 34.31 o -11 8 1 434.13 373.55 44.22 o -10 8 1 20.52 -5.17 23.25 o -9 8 1 324.62 314.27 31.30 o -8 8 1 283.52 252.48 28.30 o -7 8 1 367.94 322.65 26.19 o -6 8 1 357.97 347.38 36.64 o -5 8 1 1394.38 1305.89 42.98 o -4 8 1 88.08 92.06 15.49 o -3 8 1 109.66 121.23 15.91 o -2 8 1 122.68 132.81 14.01 o -1 8 1 83.17 74.27 13.70 o 0 8 1 87.43 124.50 13.70 o 1 8 1 121.94 145.00 19.33 o 2 8 1 515.59 491.12 23.38 o 3 8 1 515.28 477.25 27.32 o 4 8 1 163.86 145.75 18.86 o 5 8 1 144.06 124.58 21.05 o 6 8 1 593.77 556.26 28.39 o 7 8 1 114.07 106.08 23.15 o 8 8 1 59.92 37.01 24.54 o 9 8 1 71.57 86.99 24.57 o 10 8 1 10.53 18.55 24.65 o 11 8 1 1.73 58.80 35.15 o -9 9 1 23.58 25.95 24.66 o -8 9 1 127.19 61.76 26.24 o -7 9 1 7.59 -21.01 23.37 o -6 9 1 283.33 272.93 22.13 o -5 9 1 15.14 6.47 29.76 o -4 9 1 4.90 -0.01 21.00 o -3 9 1 24.03 6.70 18.22 o -2 9 1 3.42 0.01 20.94 o -1 9 1 10.75 -4.27 18.11 o 0 9 1 59.94 41.03 12.08 o 1 9 1 6.93 10.25 17.62 o 2 9 1 78.48 89.94 17.68 o 3 9 1 3.16 2.58 17.74 o 4 9 1 88.25 88.55 23.34 o 5 9 1 100.41 107.10 26.16 o 6 9 1 116.74 89.02 30.90 o 7 9 1 4.15 -30.52 30.99 o 8 9 1 121.67 104.16 30.93 o 9 9 1 40.83 33.15 44.30 o -6 10 1 141.00 131.63 72.29 o -5 10 1 288.21 250.32 68.51 o -4 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