#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228492.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228492_Fobs loop_ _publ_author_name 'Zhang, Kou-Lin' 'Diao, Guo-Wang' 'Ng, Seik Weng' _publ_section_title ; 4-(4-Pyridyl)pyridinium 3-amino-5-carboxy-2,4,6-triiodobenzoate--5-amino-2,4,6-triiodoisophthalic acid (1/1) ; _journal_coeditor_code NK2065 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3165 _journal_volume 66 _journal_year 2010 _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 106.506 _cell_angle_gamma 90.000 _cell_length_a 7.7388 _cell_length_b 34.2377 _cell_length_c 13.0739 _exptl_crystal_F_000 2328.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file nk2065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 662.38 _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 1 0 0 100973.07 98764.38 3608.66 o 2 0 0 1518.25 1200.74 57.80 o 3 0 0 2321.18 2329.39 92.25 o 4 0 0 123468.51 112391.08 2951.01 o 5 0 0 15635.46 15498.09 394.72 o 6 0 0 810.58 937.94 88.85 o 7 0 0 17252.25 17373.34 584.95 o 8 0 0 1089.25 870.00 198.16 o 9 0 0 1889.52 1712.70 266.01 o 1 1 0 4742.70 4812.98 139.53 o 2 1 0 3477.28 3030.86 80.83 o 4 1 0 1345.21 1196.98 55.07 o 5 1 0 13814.19 13085.75 244.01 o 6 1 0 17869.30 17230.28 315.96 o 7 1 0 7169.75 8311.05 287.80 o 8 1 0 281.67 105.88 95.63 o 9 1 0 390.17 363.65 126.23 o 1 2 0 2743.40 2463.68 67.14 o 2 2 0 27381.99 27506.77 436.26 o 3 2 0 15952.52 16519.92 274.35 o 4 2 0 5289.13 4445.96 114.11 o 5 2 0 2.95 -6.85 27.50 o 6 2 0 670.08 826.04 79.11 o 7 2 0 11088.07 11300.18 374.61 o 8 2 0 2849.12 2802.51 214.01 o 9 2 0 823.88 880.99 357.85 o 1 3 0 11068.98 11643.27 202.68 o 2 3 0 7125.69 7580.45 147.63 o 3 3 0 25550.18 24969.24 396.31 o 4 3 0 1056.37 1201.89 54.23 o 5 3 0 14224.06 13485.40 249.56 o 6 3 0 1256.60 1427.49 89.45 o 7 3 0 231.87 249.57 93.15 o 8 3 0 4.47 -38.58 128.45 o 9 3 0 54.72 101.24 109.77 o 0 4 0 22715.40 21701.74 981.26 o 1 4 0 21.17 79.47 22.05 o 2 4 0 181393.55 178317.95 3643.99 o 3 4 0 0.98 39.31 47.87 o 4 4 0 925.94 911.10 54.40 o 5 4 0 37218.00 36710.52 588.00 o 6 4 0 15323.02 14690.18 308.29 o 7 4 0 1597.37 1966.96 169.74 o 8 4 0 43.57 -3.38 74.57 o 9 4 0 1940.20 1662.84 185.28 o 1 5 0 14236.58 12982.31 362.27 o 2 5 0 260185.23 248846.55 6524.72 o 3 5 0 552.88 550.71 32.98 o 4 5 0 42902.51 40926.19 714.45 o 5 5 0 30025.08 29584.73 556.30 o 6 5 0 6338.25 6021.34 189.72 o 7 5 0 3017.23 3092.27 171.88 o 8 5 0 212.15 72.52 72.71 o 9 5 0 2899.08 2640.18 227.13 o 0 6 0 162458.95 134465.86 2789.17 o 2 6 0 4746.67 5642.07 106.08 o 3 6 0 19769.47 18679.82 305.75 o 4 6 0 27380.96 25922.79 421.44 o 5 6 0 4075.56 3680.98 104.57 o 6 6 0 1249.63 1353.63 94.16 o 7 6 0 407.04 440.78 95.90 o 8 6 0 2286.16 2040.80 175.33 o 9 6 0 672.71 427.12 132.88 o 1 7 0 27893.59 29589.18 725.80 o 2 7 0 31557.30 30894.49 528.94 o 3 7 0 23156.86 22027.82 354.80 o 4 7 0 1413.35 1792.36 63.92 o 5 7 0 509.33 542.63 48.15 o 6 7 0 1368.31 1253.56 92.33 o 7 7 0 1326.79 1195.75 120.30 o 8 7 0 2317.10 2989.72 187.01 o 9 7 0 1.32 35.95 112.33 o 0 8 0 68528.47 66084.67 1402.89 o 1 8 0 67963.87 67631.99 1114.50 o 2 8 0 9390.84 9553.26 188.54 o 3 8 0 67.76 109.17 22.19 o 4 8 0 566.16 671.30 93.70 o 5 8 0 18365.77 18189.77 410.26 o 6 8 0 5816.54 5768.46 188.86 o 7 8 0 35.78 47.72 71.43 o 8 8 0 1788.07 2320.66 170.97 o 9 8 0 277.60 225.34 123.05 o 1 9 0 14728.71 16457.96 299.91 o 2 9 0 3716.65 3925.17 97.98 o 3 9 0 89975.93 86731.62 1293.67 o 4 9 0 28463.01 28532.29 460.83 o 5 9 0 32921.05 31234.26 570.70 o 6 9 0 137.00 280.66 63.19 o 7 9 0 2239.36 2229.30 159.05 o 8 9 0 659.14 585.58 118.52 o 9 9 0 184.04 219.53 134.99 o 0 10 0 34722.09 34007.20 753.11 o 1 10 0 356.93 428.44 36.39 o 2 10 0 328.02 354.14 33.24 o 3 10 0 4.95 83.95 36.54 o 4 10 0 2782.17 2841.23 81.28 o 5 10 0 1123.13 1321.50 97.61 o 6 10 0 5992.84 5978.41 200.12 o 7 10 0 189.78 125.20 76.29 o 8 10 0 393.22 329.74 94.66 o 9 10 0 4607.32 4394.72 240.67 o 1 11 0 2112.01 1961.48 62.78 o 2 11 0 74448.24 75955.90 1409.48 o 3 11 0 10320.43 10814.70 248.74 o 4 11 0 76776.15 74445.63 1255.07 o 5 11 0 28812.71 29144.49 540.93 o 6 11 0 3094.18 2897.73 135.49 o 7 11 0 3684.01 3412.26 233.95 o 8 11 0 2324.02 2493.34 216.57 o 9 11 0 1709.41 2011.28 185.14 o 0 12 0 29132.55 28236.64 641.36 o 1 12 0 201712.95 191007.94 2803.48 o 2 12 0 105802.66 109350.70 2007.10 o 3 12 0 66060.79 62878.77 1062.92 o 4 12 0 945.76 1175.62 67.57 o 5 12 0 22.46 60.66 39.98 o 6 12 0 6.08 -10.37 51.45 o 7 12 0 550.63 649.00 109.99 o 8 12 0 0.55 34.74 81.91 o 9 12 0 99.08 161.32 98.94 o 1 13 0 112.28 163.96 38.72 o 2 13 0 11836.06 11227.28 520.84 o 3 13 0 737.11 894.49 54.98 o 4 13 0 58843.81 57035.26 980.53 o 5 13 0 141.98 191.84 44.84 o 6 13 0 2671.72 3078.59 143.36 o 7 13 0 6317.72 6376.09 264.87 o 8 13 0 3736.44 4391.96 310.61 o 9 13 0 0.85 9.22 89.68 o 0 14 0 1155.71 1107.04 74.47 o 1 14 0 56385.73 53780.96 859.47 o 2 14 0 6586.61 6171.13 170.60 o 3 14 0 34836.99 33040.33 589.65 o 4 14 0 5154.75 5010.85 141.96 o 5 14 0 8763.94 8515.71 208.30 o 6 14 0 2287.53 2349.34 146.00 o 7 14 0 4704.23 5282.66 241.13 o 8 14 0 898.53 1049.32 160.94 o 9 14 0 234.45 421.99 120.38 o 1 15 0 15407.49 15371.69 318.06 o 2 15 0 64493.29 63364.41 1074.77 o 3 15 0 9436.11 9691.47 215.28 o 4 15 0 5183.09 4949.93 174.57 o 5 15 0 1618.58 1855.06 104.24 o 6 15 0 6783.21 6509.70 216.07 o 7 15 0 4112.67 4186.71 216.63 o 8 15 0 1897.04 2102.73 173.58 o 9 15 0 2187.83 2516.09 402.94 o 0 16 0 167683.02 169768.75 3555.49 o 1 16 0 13580.09 14273.31 315.38 o 2 16 0 16534.88 15120.42 305.84 o 3 16 0 5016.37 5031.79 140.06 o 4 16 0 602.25 775.35 62.37 o 5 16 0 22389.15 22697.03 448.51 o 6 16 0 5005.35 5027.06 220.86 o 7 16 0 695.60 981.60 217.60 o 8 16 0 460.36 685.87 156.03 o 1 17 0 95299.12 88766.05 1338.79 o 2 17 0 30741.99 30021.66 549.44 o 3 17 0 150.31 198.57 40.59 o 4 17 0 7.59 9.62 36.33 o 5 17 0 18235.12 18440.32 382.77 o 6 17 0 9815.73 9492.07 280.58 o 7 17 0 1058.69 924.07 159.33 o 8 17 0 5035.19 5835.16 350.01 o 0 18 0 318.71 362.97 103.52 o 1 18 0 23287.42 23205.93 432.60 o 2 18 0 962.01 982.38 70.01 o 3 18 0 245.92 330.40 47.18 o 4 18 0 654.15 869.91 68.78 o 5 18 0 7172.17 7212.59 197.49 o 6 18 0 3230.77 3265.54 161.87 o 7 18 0 2094.25 2289.88 311.43 o 8 18 0 4171.98 4261.37 305.56 o 1 19 0 5211.23 5402.71 132.48 o 2 19 0 543.69 450.56 53.38 o 3 19 0 153.08 116.54 33.12 o 4 19 0 16977.97 16857.51 353.56 o 5 19 0 11941.95 11782.35 278.12 o 6 19 0 687.38 823.57 98.23 o 7 19 0 490.58 641.62 115.21 o 8 19 0 305.70 206.03 96.71 o 0 20 0 119447.55 117611.02 2703.74 o 1 20 0 20937.21 19749.89 349.20 o 2 20 0 464.07 700.35 63.32 o 3 20 0 17105.33 15546.14 533.58 o 4 20 0 32266.03 32435.61 608.32 o 5 20 0 2146.10 2196.33 164.77 o 6 20 0 12.09 35.44 66.15 o 7 20 0 6306.93 6999.27 293.31 o 8 20 0 1208.16 1473.97 162.75 o 1 21 0 15356.00 15454.24 353.21 o 2 21 0 6769.56 5834.07 168.02 o 3 21 0 13453.96 13372.78 335.64 o 4 21 0 4392.04 4227.26 144.57 o 5 21 0 739.57 883.12 115.24 o 6 21 0 13723.08 13360.86 367.38 o 7 21 0 19.37 128.41 73.57 o 8 21 0 417.77 466.84 120.19 o 0 22 0 700.84 822.91 135.55 o 1 22 0 23806.85 23214.65 524.26 o 2 22 0 1394.85 1470.85 89.75 o 3 22 0 4182.67 4207.02 144.32 o 4 22 0 1864.86 2224.64 111.20 o 5 22 0 5289.59 5258.69 172.41 o 6 22 0 3651.53 3906.06 181.97 o 7 22 0 9.57 -19.78 72.59 o 8 22 0 76.45 48.60 99.09 o 1 23 0 19683.56 20417.06 366.66 o 2 23 0 20087.53 17894.89 399.10 o 3 23 0 6831.75 6963.24 196.52 o 4 23 0 40.40 118.30 54.86 o 5 23 0 1355.31 1518.57 99.80 o 6 23 0 621.53 645.27 99.16 o 7 23 0 265.72 111.16 94.11 o 8 23 0 591.32 718.77 138.85 o 0 24 0 92436.54 93099.16 2529.17 o 1 24 0 730.56 941.61 78.08 o 2 24 0 3697.87 3588.98 138.97 o 3 24 0 17470.92 16574.81 362.01 o 4 24 0 403.78 425.87 67.02 o 5 24 0 1074.46 1295.08 115.74 o 6 24 0 1330.76 1282.27 122.69 o 7 24 0 76.46 117.19 80.43 o 8 24 0 1819.29 1974.41 228.72 o 1 25 0 2042.76 2019.35 106.53 o 2 25 0 253.28 323.99 58.68 o 3 25 0 2656.39 2601.91 123.69 o 4 25 0 31.50 221.77 60.38 o 5 25 0 18932.18 18594.84 639.73 o 6 25 0 4630.51 4578.00 205.32 o 7 25 0 4031.16 4220.76 210.08 o 0 26 0 89122.55 93231.14 2029.76 o 1 26 0 7016.49 7306.94 207.12 o 2 26 0 4408.64 3853.32 145.77 o 3 26 0 3290.15 3231.70 135.86 o 4 26 0 57281.99 54738.98 1283.90 o 5 26 0 47.89 86.99 74.15 o 6 26 0 3276.43 3189.29 212.28 o 7 26 0 131.30 157.63 89.41 o 1 27 0 2640.48 2846.39 138.49 o 2 27 0 44.57 78.98 51.92 o 3 27 0 2229.26 2166.31 120.13 o 4 27 0 2492.29 2746.07 157.69 o 5 27 0 1657.98 1717.67 133.25 o 6 27 0 823.57 845.12 113.80 o 7 27 0 2280.77 2242.60 167.99 o 0 28 0 5966.35 6930.31 247.67 o 1 28 0 12582.27 13242.82 342.00 o 2 28 0 24588.43 22641.95 540.24 o 3 28 0 15328.16 13575.89 357.67 o 4 28 0 5043.41 5472.71 266.49 o 5 28 0 3538.26 3768.76 190.50 o 6 28 0 1411.44 1350.01 134.38 o 7 28 0 8.39 9.66 86.16 o 1 29 0 37909.60 38375.85 725.45 o 2 29 0 2710.24 2812.25 132.76 o 3 29 0 8102.80 6866.57 353.72 o 4 29 0 12640.63 11835.74 486.88 o 5 29 0 232.36 309.31 88.75 o 6 29 0 1302.69 1543.32 139.17 o 7 29 0 123.66 69.26 93.95 o 0 30 0 15418.88 15703.75 1200.75 o 1 30 0 1872.28 3162.82 236.29 o 2 30 0 4324.64 4195.19 162.48 o 3 30 0 210.05 162.59 61.46 o 4 30 0 713.75 430.14 77.85 o 5 30 0 1280.42 1251.83 129.19 o 6 30 0 8625.29 8649.72 308.40 o 7 30 0 0.47 -74.37 105.59 o 1 31 0 3434.45 3862.13 152.19 o 2 31 0 18578.86 17604.86 473.77 o 3 31 0 3054.87 2971.82 189.04 o 4 31 0 2669.21 2521.07 142.17 o 5 31 0 2141.54 2036.91 154.07 o 6 31 0 9054.75 8432.80 307.50 o 0 32 0 5290.46 5576.10 303.58 o 1 32 0 7625.40 8076.88 231.75 o 2 32 0 3917.44 4076.30 162.25 o 3 32 0 6638.91 6215.78 208.43 o 4 32 0 7247.78 7131.91 232.52 o 5 32 0 16.81 -29.49 72.58 o 6 32 0 3.50 150.08 92.58 o 1 33 0 8185.02 8942.94 290.04 o 2 33 0 269.55 270.99 67.86 o 3 33 0 7108.47 6282.20 295.32 o 4 33 0 2262.40 2663.44 146.89 o 5 33 0 78.55 32.16 84.27 o 6 33 0 6155.96 5792.13 304.83 o 0 34 0 11452.58 11100.26 477.05 o 1 34 0 475.94 996.58 110.41 o 2 34 0 210.49 194.20 67.48 o 3 34 0 3565.51 3390.99 247.27 o 4 34 0 3.11 6.55 62.19 o 5 34 0 325.73 359.65 99.69 o 6 34 0 423.84 365.28 115.70 o 1 35 0 31684.77 32726.58 1376.89 o 2 35 0 2751.26 3141.18 150.13 o 3 35 0 3897.44 3515.95 202.88 o 4 35 0 630.68 494.29 89.09 o 5 35 0 558.27 746.54 118.93 o 0 36 0 1274.31 1471.33 183.01 o 1 36 0 5761.19 6456.83 247.25 o 2 36 0 6707.35 6398.49 212.73 o 3 36 0 1505.71 1594.91 118.95 o 4 36 0 1736.63 1809.62 167.35 o 5 36 0 291.17 321.68 105.18 o 1 37 0 4139.97 4679.08 295.10 o 2 37 0 8254.97 8330.98 289.23 o 3 37 0 80.85 91.32 65.31 o 4 37 0 3915.64 3804.30 192.50 o 5 37 0 370.76 435.08 113.49 o 0 38 0 252.72 153.83 111.73 o 1 38 0 4001.30 4099.12 196.06 o 2 38 0 988.07 1066.08 135.67 o 3 38 0 950.33 929.90 103.54 o 4 38 0 2326.14 2005.26 160.80 o 5 38 0 2526.91 1718.08 327.65 o 1 39 0 1589.31 1872.52 145.33 o 2 39 0 6.03 50.07 73.36 o 3 39 0 1083.28 1207.40 136.30 o 4 39 0 1761.28 1990.09 164.77 o 0 40 0 4724.10 4787.92 306.01 o 1 40 0 3824.01 4025.35 205.34 o 2 40 0 2126.18 2337.24 256.66 o 3 40 0 15037.69 14221.93 651.77 o 4 40 0 3163.88 2778.07 190.16 o 1 41 0 285.60 450.35 100.45 o 2 41 0 10270.29 9964.08 335.16 o 3 41 0 2427.52 2541.39 398.10 o 0 42 0 4724.71 4722.42 308.69 o 1 42 0 3136.00 3095.44 187.27 o 2 42 0 112.74 289.60 99.06 o 3 42 0 43.87 157.97 88.48 o 1 43 0 1510.44 1479.13 139.88 o 2 43 0 620.00 644.58 112.53 o 0 44 0 1338.31 1332.54 195.74 o 1 44 0 191.60 289.75 95.62 o -9 1 1 3610.76 3303.24 229.31 o -8 1 1 2762.79 2767.20 206.77 o -7 1 1 2184.31 2147.18 146.77 o -6 1 1 4753.30 4685.14 125.88 o -5 1 1 2116.56 2194.53 77.82 o -4 1 1 6809.94 6436.13 134.00 o -2 1 1 201553.27 185070.17 4592.04 o -1 1 1 43574.23 44967.30 663.51 o 0 1 1 3656.06 3592.98 98.14 o 1 1 1 2987.98 3124.20 63.71 o 2 1 1 25246.11 24867.29 471.67 o 4 1 1 81875.87 73028.55 1580.66 o 5 1 1 6943.77 6751.34 170.87 o 6 1 1 36324.79 36203.34 744.33 o 7 1 1 46.80 149.19 78.81 o 8 1 1 1296.45 1331.88 170.03 o 9 1 1 18.72 -13.49 90.83 o -9 2 1 1526.39 1463.09 168.90 o -8 2 1 1985.22 1646.37 167.90 o -7 2 1 2483.70 2779.89 155.32 o -6 2 1 2093.47 2208.29 86.15 o -5 2 1 8304.86 8233.24 183.56 o -4 2 1 22331.48 23032.49 412.57 o -1 2 1 15872.09 16968.98 286.37 o 0 2 1 13622.48 14669.28 312.32 o 1 2 1 16780.33 17926.31 300.96 o 2 2 1 18816.05 17566.81 277.42 o 3 2 1 32471.13 30777.79 481.11 o 4 2 1 10743.68 9865.38 232.89 o 5 2 1 11477.96 10763.61 314.24 o 6 2 1 299.07 399.72 71.48 o 7 2 1 3743.49 3693.15 187.70 o 8 2 1 1885.31 1900.39 367.78 o 9 2 1 415.47 566.28 311.10 o -9 3 1 1737.27 1860.30 186.63 o -8 3 1 1406.32 1452.20 159.83 o -7 3 1 28094.62 27931.13 698.59 o -6 3 1 32.48 66.46 33.97 o -5 3 1 1942.49 1944.51 72.43 o -4 3 1 27748.30 26315.13 423.94 o -3 3 1 13790.32 14136.80 593.24 o -1 3 1 15877.21 17193.54 261.08 o 0 3 1 1290.01 1363.54 67.02 o 1 3 1 1321.64 1461.38 60.75 o 2 3 1 23724.11 23481.96 363.97 o 3 3 1 7.70 -19.75 24.67 o 4 3 1 531.31 715.33 63.82 o 5 3 1 222.45 308.51 55.97 o 6 3 1 574.72 279.53 105.85 o 7 3 1 725.05 597.55 100.90 o 8 3 1 10622.84 10393.99 435.93 o 9 3 1 287.28 493.55 131.15 o -9 4 1 7.88 -9.53 89.36 o -8 4 1 934.34 932.04 115.53 o -6 4 1 21221.41 19972.15 352.43 o -5 4 1 2373.27 2291.04 78.66 o -4 4 1 34227.13 33026.35 583.18 o -3 4 1 10322.07 10104.05 237.65 o -1 4 1 36260.43 35781.15 656.79 o 1 4 1 12907.39 13564.04 237.33 o 2 4 1 118280.98 117222.51 1720.03 o 3 4 1 4120.10 4194.56 94.13 o 4 4 1 21688.29 20337.05 342.98 o 5 4 1 3011.83 2826.11 91.11 o 6 4 1 280.56 171.97 74.72 o 7 4 1 1134.22 950.66 281.31 o 8 4 1 4521.42 4550.33 266.35 o 9 4 1 1655.38 1366.14 176.64 o -9 5 1 56.28 7.56 92.39 o -7 5 1 152.19 259.51 80.79 o -6 5 1 1411.88 1329.89 130.47 o -5 5 1 1949.68 1864.07 85.63 o -4 5 1 16062.46 16111.61 302.73 o -3 5 1 6469.35 6475.29 124.41 o -2 5 1 4454.03 5258.48 270.56 o -1 5 1 106942.41 105023.69 1892.49 o 0 5 1 6942.80 7089.65 142.02 o 1 5 1 28656.21 29936.78 502.49 o 2 5 1 11792.83 12472.12 206.77 o 3 5 1 117883.87 112258.05 1661.00 o 4 5 1 7639.50 7465.99 153.61 o 5 5 1 9636.85 9340.32 192.32 o 6 5 1 2687.93 2453.25 153.98 o 7 5 1 5293.83 4795.67 219.62 o 8 5 1 113.36 97.32 92.51 o 9 5 1 117.55 263.64 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