#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219624.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_2219624_Fobs loop_ _publ_author_name 'Rafizadeh, Masoud' 'Derikvand, Zohreh' 'Nemati, Andya' _publ_section_title ; 2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato-\k^3^O^2^,N,O^6^)ferrate(III) dihydrate ; _journal_coeditor_code HY2152 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1300 _journal_page_last m1301 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.371 _cell_angle_gamma 90.000 _cell_length_a 6.9389 _cell_length_b 20.8845 _cell_length_c 14.9908 _exptl_crystal_F_000 1156.00 _reflns_d_resolution_high 0.6512 _[local]_cod_data_source_file hy2152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fe3+a6b3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.93 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 24109.47 23078.14 412.98 o 4 0 0 3982.46 4106.12 107.56 o 6 0 0 5272.43 5357.45 147.89 o 8 0 0 63.59 96.88 30.54 o 10 0 0 50.49 -57.65 57.65 o 1 1 0 33790.44 33250.37 374.51 o 2 1 0 40.13 74.68 7.26 o 3 1 0 332.42 260.41 17.30 o 4 1 0 3855.71 3907.87 73.49 o 5 1 0 800.22 772.76 32.36 o 6 1 0 1532.02 1565.75 50.11 o 7 1 0 846.95 828.67 41.49 o 8 1 0 698.72 800.72 54.70 o 9 1 0 4.48 -13.76 46.85 o 10 1 0 1.55 47.64 49.26 o 0 2 0 1529.91 1714.24 35.25 o 1 2 0 3836.96 4005.27 52.21 o 2 2 0 13705.80 14668.19 191.45 o 3 2 0 2185.30 2262.18 46.01 o 4 2 0 264.52 258.36 17.95 o 5 2 0 1013.62 963.90 35.32 o 6 2 0 39.22 13.64 16.85 o 7 2 0 2332.52 2427.47 68.61 o 8 2 0 59.93 56.11 26.69 o 9 2 0 523.91 573.40 116.43 o 10 2 0 1.64 -3.95 50.63 o 1 3 0 612.17 680.48 17.75 o 2 3 0 44032.41 44904.03 553.60 o 3 3 0 25.76 31.96 7.25 o 4 3 0 222.82 242.36 18.04 o 5 3 0 2006.46 2146.13 59.10 o 6 3 0 1423.58 1330.07 45.35 o 7 3 0 0.68 0.21 19.57 o 8 3 0 2279.81 2336.06 93.41 o 9 3 0 7.48 -23.80 23.80 o 10 3 0 28.27 -32.37 58.37 o 0 4 0 13341.67 11986.81 378.35 o 1 4 0 1599.11 1612.75 25.04 o 2 4 0 27674.11 28052.49 324.67 o 3 4 0 5751.74 6276.87 96.52 o 4 4 0 5295.13 5503.27 93.54 o 5 4 0 740.42 703.32 30.62 o 6 4 0 745.70 749.61 37.92 o 7 4 0 331.77 377.96 34.64 o 8 4 0 58.00 7.65 22.89 o 9 4 0 8.18 53.23 35.24 o 10 4 0 8.12 8.29 44.12 o 1 5 0 54268.59 53409.77 779.52 o 2 5 0 27.51 25.32 8.18 o 3 5 0 12524.77 12408.12 171.40 o 4 5 0 217.99 269.26 17.71 o 5 5 0 1340.13 1380.82 41.15 o 6 5 0 1569.33 1610.29 49.71 o 7 5 0 1107.37 1190.49 55.82 o 8 5 0 64.14 37.05 26.16 o 9 5 0 57.23 86.63 35.26 o 10 5 0 204.01 228.92 109.39 o 0 6 0 12761.32 12738.33 580.88 o 1 6 0 27707.35 28631.14 359.76 o 2 6 0 382.59 315.43 16.91 o 3 6 0 146.04 174.01 10.46 o 4 6 0 749.16 939.70 29.98 o 5 6 0 61.40 86.50 15.87 o 6 6 0 1669.81 1544.05 66.80 o 7 6 0 24.56 25.31 19.51 o 8 6 0 30.57 -4.71 23.07 o 9 6 0 36.93 61.30 32.20 o 10 6 0 375.06 356.18 80.36 o 1 7 0 14421.78 14789.80 226.59 o 2 7 0 1663.89 1740.97 42.61 o 3 7 0 556.21 518.65 25.82 o 4 7 0 11338.30 11556.34 167.44 o 5 7 0 4.25 -11.89 11.89 o 6 7 0 1157.66 1245.45 85.92 o 7 7 0 137.40 113.14 25.67 o 8 7 0 422.83 382.64 47.40 o 9 7 0 62.80 46.18 31.13 o 10 7 0 349.17 380.72 66.60 o 0 8 0 58.60 80.47 17.96 o 1 8 0 1630.86 1665.38 36.70 o 2 8 0 956.04 1054.49 35.06 o 3 8 0 7831.16 7887.14 135.62 o 4 8 0 545.18 566.37 31.03 o 5 8 0 4351.94 4453.19 99.69 o 6 8 0 15.24 4.88 16.93 o 7 8 0 963.21 970.80 63.93 o 8 8 0 20.28 11.46 25.86 o 9 8 0 897.91 995.70 74.74 o 10 8 0 4.98 51.03 38.00 o 1 9 0 14076.41 13727.33 185.23 o 2 9 0 61.29 54.06 10.48 o 3 9 0 546.33 570.48 43.15 o 4 9 0 2.95 -6.74 16.64 o 5 9 0 1869.71 1864.07 69.20 o 6 9 0 433.70 410.64 33.79 o 7 9 0 160.17 133.37 38.94 o 8 9 0 672.42 679.93 61.31 o 9 9 0 338.35 470.28 57.41 o 10 9 0 151.10 216.54 47.67 o 0 10 0 2590.34 2219.59 64.98 o 1 10 0 3734.75 3999.76 69.07 o 2 10 0 26810.37 26238.39 378.04 o 3 10 0 140.20 144.28 17.39 o 4 10 0 1360.94 1319.47 45.90 o 5 10 0 837.35 784.55 40.67 o 6 10 0 709.11 689.28 42.52 o 7 10 0 108.15 96.43 27.67 o 8 10 0 35.71 52.66 26.13 o 9 10 0 12.05 24.28 34.81 o 10 10 0 18.58 -3.66 43.02 o 1 11 0 6852.98 6842.58 122.49 o 2 11 0 10475.50 10678.77 174.54 o 3 11 0 1219.24 1290.80 43.45 o 4 11 0 1.06 -4.26 12.37 o 5 11 0 1128.04 1092.66 51.50 o 6 11 0 197.01 139.64 32.18 o 7 11 0 24.40 34.79 24.67 o 8 11 0 202.09 233.94 41.74 o 9 11 0 71.87 -4.40 32.48 o 0 12 0 1446.21 1491.90 72.93 o 1 12 0 1941.74 2008.45 49.11 o 2 12 0 7671.00 7920.98 139.82 o 3 12 0 619.16 657.45 40.01 o 4 12 0 1256.92 1256.00 51.90 o 5 12 0 213.06 244.09 26.56 o 6 12 0 515.16 478.86 47.41 o 7 12 0 1507.09 1564.55 81.96 o 8 12 0 331.96 292.07 47.19 o 9 12 0 789.35 751.96 71.67 o 1 13 0 0.57 17.54 8.28 o 2 13 0 663.13 703.02 26.57 o 3 13 0 1769.65 1753.35 54.75 o 4 13 0 1083.54 1187.61 47.60 o 5 13 0 1564.83 1544.86 57.23 o 6 13 0 1346.46 1333.79 72.20 o 7 13 0 50.94 -3.30 24.01 o 8 13 0 15.96 16.41 26.00 o 9 13 0 100.17 12.00 34.07 o 0 14 0 3613.77 3667.54 102.86 o 1 14 0 1631.02 1678.28 44.70 o 2 14 0 2453.10 2399.21 60.99 o 3 14 0 570.22 552.25 33.42 o 4 14 0 47.65 69.14 16.35 o 5 14 0 1911.65 2006.23 68.15 o 6 14 0 21.46 61.87 25.70 o 7 14 0 326.88 277.31 44.08 o 8 14 0 9.46 10.25 27.57 o 9 14 0 251.26 164.50 80.33 o 1 15 0 6249.69 6230.07 107.70 o 2 15 0 9.47 30.34 9.75 o 3 15 0 4329.99 4379.46 99.96 o 4 15 0 1741.97 1669.01 67.85 o 5 15 0 764.80 804.71 56.76 o 6 15 0 151.83 123.11 30.95 o 7 15 0 0.83 1.51 23.60 o 8 15 0 0.17 11.42 30.39 o 9 15 0 92.54 -25.80 40.20 o 0 16 0 455.85 417.93 37.47 o 1 16 0 58.46 94.43 14.90 o 2 16 0 7197.59 7190.73 153.87 o 3 16 0 5156.76 5061.20 149.24 o 4 16 0 5455.84 5419.35 121.07 o 5 16 0 51.04 35.41 23.90 o 6 16 0 140.26 79.15 27.87 o 7 16 0 21.34 23.12 27.30 o 8 16 0 27.46 8.75 31.30 o 9 16 0 173.33 168.49 67.10 o 1 17 0 948.03 918.64 36.58 o 2 17 0 2076.60 2138.58 55.58 o 3 17 0 8880.50 8685.16 197.31 o 4 17 0 822.11 775.53 45.32 o 5 17 0 95.11 64.35 28.80 o 6 17 0 278.23 259.93 39.56 o 7 17 0 125.56 132.45 36.34 o 8 17 0 336.41 392.55 122.32 o 0 18 0 2106.81 2133.95 81.97 o 1 18 0 22.90 21.74 15.05 o 2 18 0 104.74 108.90 21.05 o 3 18 0 2830.73 2855.08 82.95 o 4 18 0 289.32 287.37 37.45 o 5 18 0 1012.07 966.34 65.49 o 6 18 0 89.66 52.73 35.52 o 7 18 0 514.26 493.13 58.37 o 8 18 0 0.03 -27.53 89.86 o 1 19 0 3631.43 3550.00 80.44 o 2 19 0 329.99 367.98 33.17 o 3 19 0 193.46 242.34 28.86 o 4 19 0 1396.33 1396.22 72.29 o 5 19 0 250.81 199.80 36.87 o 6 19 0 350.43 330.45 46.28 o 7 19 0 2.55 -2.76 29.81 o 8 19 0 244.38 302.72 92.85 o 0 20 0 4509.49 4647.44 138.65 o 1 20 0 503.01 549.55 33.74 o 2 20 0 284.36 281.36 31.26 o 3 20 0 0.12 13.10 15.82 o 4 20 0 692.47 697.37 135.71 o 5 20 0 69.67 53.12 28.62 o 6 20 0 60.76 93.38 30.65 o 7 20 0 19.44 3.34 35.86 o 8 20 0 4.36 9.13 46.98 o 1 21 0 1490.85 1570.64 62.70 o 2 21 0 703.33 679.49 44.92 o 3 21 0 3243.44 3068.39 115.84 o 4 21 0 40.46 40.37 23.87 o 5 21 0 262.86 276.47 48.73 o 6 21 0 92.73 132.33 37.64 o 7 21 0 15.84 -10.36 36.16 o 8 21 0 29.52 -17.12 52.32 o 0 22 0 449.28 558.63 51.91 o 1 22 0 342.39 355.81 34.99 o 2 22 0 349.97 419.30 44.28 o 3 22 0 7.19 15.65 24.24 o 4 22 0 1748.78 1601.01 83.74 o 5 22 0 93.52 67.59 63.53 o 6 22 0 146.73 150.14 61.96 o 7 22 0 469.40 413.93 66.95 o 1 23 0 612.71 609.69 45.01 o 2 23 0 73.98 72.48 22.60 o 3 23 0 245.74 227.78 40.25 o 4 23 0 984.08 1014.99 72.09 o 5 23 0 4.38 -25.14 25.14 o 6 23 0 395.31 431.19 131.22 o 7 23 0 91.74 215.10 54.18 o 0 24 0 1329.15 1390.87 179.08 o 1 24 0 59.20 87.63 27.22 o 2 24 0 1.81 10.59 20.52 o 3 24 0 206.87 242.33 41.14 o 4 24 0 513.26 454.69 54.81 o 5 24 0 700.97 608.60 75.36 o 6 24 0 1.86 23.20 50.51 o 7 24 0 592.69 817.75 164.35 o 1 25 0 830.19 829.34 54.88 o 2 25 0 84.36 53.46 24.86 o 3 25 0 46.62 68.69 31.60 o 4 25 0 5.17 13.82 26.87 o 5 25 0 28.43 13.99 41.11 o 6 25 0 140.84 197.31 59.24 o 0 26 0 1226.35 1485.86 141.09 o 1 26 0 100.78 134.60 30.96 o 2 26 0 1390.13 1400.16 151.23 o 3 26 0 217.75 213.40 40.76 o 4 26 0 434.96 434.79 69.62 o 5 26 0 413.23 317.41 72.04 o 6 26 0 137.70 157.24 58.50 o 1 27 0 128.00 141.79 38.88 o 2 27 0 27.73 11.11 24.09 o 3 27 0 21.43 34.17 31.38 o 4 27 0 367.66 522.15 76.09 o 5 27 0 344.24 350.01 69.37 o 0 28 0 30.44 -7.22 75.88 o 1 28 0 49.19 72.84 36.07 o 2 28 0 112.97 82.88 34.98 o 3 28 0 20.98 13.16 38.30 o 4 28 0 49.54 89.29 47.35 o 5 28 0 898.39 975.87 109.00 o 1 29 0 140.75 115.10 65.04 o 2 29 0 18.22 22.09 50.42 o 3 29 0 16.54 45.35 50.25 o 4 29 0 472.41 408.77 74.35 o 0 30 0 153.91 143.94 56.96 o 1 30 0 24.85 -33.51 33.51 o 2 30 0 496.20 627.44 96.99 o 3 30 0 6.54 44.91 46.76 o 1 31 0 529.21 527.06 98.68 o 2 31 0 5.29 21.95 62.91 o 0 32 0 91.10 -12.70 60.79 o -9 0 1 546.25 659.01 83.90 o -7 0 1 11960.43 11989.71 333.33 o -5 0 1 4136.10 4154.59 116.23 o -3 0 1 15.12 33.99 12.56 o -1 0 1 1436.94 1223.75 40.91 o 1 0 1 125.42 64.92 9.29 o 3 0 1 684.66 775.57 35.30 o 5 0 1 216.61 242.73 41.49 o 7 0 1 2128.11 2324.97 95.31 o 9 0 1 489.49 370.25 99.93 o -10 1 1 63.67 11.11 73.31 o -9 1 1 0.02 46.28 91.22 o -8 1 1 1298.38 1297.47 61.60 o -7 1 1 0.38 -0.32 15.64 o -6 1 1 1305.61 1326.11 45.71 o -5 1 1 5.01 20.77 18.46 o -4 1 1 1811.03 1776.71 44.33 o -3 1 1 216.01 201.30 14.72 o -2 1 1 1671.96 1534.93 30.85 o -1 1 1 7299.05 7274.97 87.71 o 0 1 1 6099.49 6053.60 78.73 o 1 1 1 2507.09 2610.13 36.01 o 2 1 1 275.45 347.76 15.75 o 3 1 1 604.06 556.26 20.93 o 4 1 1 5395.84 5378.73 92.59 o 5 1 1 349.56 393.99 24.69 o 6 1 1 1399.51 1490.80 49.05 o 7 1 1 244.27 276.61 26.98 o 8 1 1 226.17 216.38 31.84 o 9 1 1 256.00 217.28 82.33 o 10 1 1 140.21 168.16 106.52 o -10 2 1 49.25 -30.78 47.69 o -9 2 1 18.55 31.31 30.00 o -8 2 1 0.91 -11.90 21.89 o -7 2 1 1310.14 1314.63 62.88 o -6 2 1 220.61 198.56 22.38 o -5 2 1 98.83 99.34 14.21 o -4 2 1 6000.56 5819.84 97.66 o -3 2 1 2629.88 2714.23 51.78 o -2 2 1 8642.96 8902.95 121.75 o -1 2 1 47.82 65.24 6.21 o 0 2 1 21861.38 21766.99 233.28 o 1 2 1 3381.89 3307.08 40.90 o 2 2 1 1774.26 1954.77 36.77 o 3 2 1 386.91 381.12 17.53 o 4 2 1 1310.61 1302.15 37.03 o 5 2 1 2.16 10.37 11.03 o 6 2 1 283.64 256.81 32.24 o 7 2 1 247.45 275.87 30.20 o 8 2 1 710.76 713.61 55.34 o 9 2 1 8.45 -38.06 59.58 o 10 2 1 236.29 374.08 77.82 o -10 3 1 16.20 49.86 49.93 o -9 3 1 304.74 201.06 51.95 o -8 3 1 15.20 -11.65 24.01 o -7 3 1 59.90 56.32 17.97 o -6 3 1 34.22 28.14 13.60 o -5 3 1 1958.19 1921.47 50.73 o -4 3 1 1561.40 1626.86 47.75 o -3 3 1 6555.99 6480.54 99.18 o -2 3 1 58048.59 58600.74 661.22 o -1 3 1 10195.52 10749.47 129.02 o 0 3 1 6806.54 6390.64 91.35 o 1 3 1 1194.37 1255.77 20.67 o 2 3 1 3252.88 3419.87 55.50 o 3 3 1 16.65 8.20 5.88 o 4 3 1 4.19 13.10 7.63 o 5 3 1 801.78 762.48 32.01 o 6 3 1 407.39 359.27 28.94 o 7 3 1 0.16 -1.82 14.14 o 8 3 1 1446.59 1543.29 88.45 o 9 3 1 506.58 735.97 98.35 o 10 3 1 88.44 81.46 53.77 o -10 4 1 204.98 259.50 99.32 o -9 4 1 111.89 160.54 39.68 o -8 4 1 57.50 35.58 21.66 o -7 4 1 1281.48 1343.93 57.00 o -6 4 1 98.91 85.47 15.48 o -5 4 1 5148.57 5141.63 94.90 o -4 4 1 2625.86 2589.34 55.17 o -3 4 1 803.16 719.17 28.87 o -2 4 1 20024.73 20474.85 240.78 o -1 4 1 5102.45 5228.01 78.30 o 0 4 1 3660.70 3451.82 54.67 o 1 4 1 3485.54 3857.82 47.71 o 2 4 1 239.51 301.70 12.50 o 3 4 1 2121.14 2264.87 45.61 o 4 4 1 4191.97 4409.15 79.63 o 5 4 1 1567.08 1612.39 45.73 o 6 4 1 84.91 70.98 15.19 o 7 4 1 1759.60 1746.86 70.81 o 8 4 1 5.62 -21.09 21.09 o 9 4 1 458.38 465.71 53.55 o 10 4 1 213.14 259.72 77.09 o -10 5 1 558.06 620.34 96.41 o -9 5 1 162.89 135.16 37.34 o -8 5 1 3360.21 3294.02 114.06 o -7 5 1 245.83 258.83 30.75 o -6 5 1 7926.73 8009.95 137.58 o -5 5 1 637.75 637.15 37.16 o -4 5 1 14201.74 14859.77 235.98 o -3 5 1 1135.73 1208.26 29.99 o -2 5 1 1524.34 1380.33 34.65 o -1 5 1 20006.51 20611.43 239.36 o 0 5 1 5093.73 4938.03 151.84 o 1 5 1 2072.92 2117.08 36.64 o 2 5 1 1454.10 1524.61 32.83 o 3 5 1 8035.15 8522.40 130.62 o 4 5 1 6013.63 6020.04 100.09 o 5 5 1 1861.29 1890.32 62.05 o 6 5 1 738.34 771.13 35.75 o 7 5 1 43.76 8.42 20.46 o 8 5 1 521.15 499.67 50.83 o 9 5 1 101.53 130.27 32.04 o 10 5 1 13.94 46.65 128.72 o -10 6 1 4.00 3.20 52.60 o -9 6 1 869.84 993.56 82.46 o -8 6 1 1156.75 1131.34 70.85 o -7 6 1 948.08 1000.49 52.13 o -6 6 1 1502.98 1564.05 57.41 o -5 6 1 2354.63 2435.36 56.83 o -4 6 1 17026.72 17523.79 241.31 o -3 6 1 2107.57 2307.86 54.94 o -2 6 1 2318.46 2151.05 47.54 o -1 6 1 214.23 285.08 11.66 o 0 6 1 2930.11 2731.48 55.12 o 1 6 1 9884.51 10776.72 166.30 o 2 6 1 5663.53 6075.65 110.82 o 3 6 1 3627.09 3763.25 73.01 o 4 6 1 893.15 993.73 41.69 o 5 6 1 837.23 907.81 38.80 o 6 6 1 540.70 547.58 45.02 o 7 6 1 80.96 60.07 28.64 o 8 6 1 53.87 43.74 26.06 o 9 6 1 70.55 56.11 30.48 o 10 6 1 639.38 636.50 109.61 o -10 7 1 365.18 377.29 82.38 o -9 7 1 381.29 374.72 52.53 o -8 7 1 872.89 920.63 66.34 o -7 7 1 1.14 31.32 19.23 o -6 7 1 1026.33 1038.55 48.44 o -5 7 1 3092.27 3153.49 81.45 o -4 7 1 2659.16 2873.18 70.02 o -3 7 1 11725.87 11907.56 188.52 o -2 7 1 559.84 651.75 24.40 o -1 7 1 188.43 185.24 12.74 o 0 7 1 3533.10 3478.84 56.71 o 1 7 1 1524.17 1638.88 33.34 o 2 7 1 5309.84 6067.12 90.94 o 3 7 1 362.25 340.17 15.52 o 4 7 1 420.43 404.89 19.84 o 5 7 1 1.34 15.68 9.80 o 6 7 1 10.05 9.87 13.93 o 7 7 1 128.00 120.99 28.63 o 8 7 1 10.40 25.82 24.31 o 9 7 1 151.64 110.51 39.01 o 10 7 1 127.79 156.13 67.87 o -10 8 1 89.97 26.11 35.57 o -9 8 1 302.65 232.77 43.28 o -8 8 1 71.83 28.35 24.93 o -7 8 1 36.46 40.19 19.84 o -6 8 1 212.61 230.82 28.32 o -5 8 1 15.09 7.29 12.35 o -4 8 1 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