#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223871.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_2223871_Fobs loop_ _publ_author_name 'Al-Dajani, Mohammad T. M.' 'Salhin, Abdusalam' 'Mohamed, Nornisah' 'Loh, Wan-Sin' 'Fun, Hoong-Kun' _publ_section_title ; Tetrakis(2,6-diaminopyridinium) diphthalate 2,6-diaminopyridine ; _journal_coeditor_code IS2475 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2931 _journal_page_last o2932 _journal_volume 65 _journal_year 2009 _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 101.670 _cell_angle_gamma 90.000 _cell_length_a 29.7011 _cell_length_b 15.2183 _cell_length_c 9.7666 _exptl_crystal_F_000 1848.00 _reflns_d_resolution_high 0.7050 _[local]_cod_data_source_file is2475Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 500.22 _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 7564.84 6803.83 76.95 o 6 0 0 11594.32 11867.97 124.29 o 8 0 0 3113.72 2834.10 38.44 o 10 0 0 3701.52 3308.57 45.24 o 12 0 0 29283.13 29151.60 282.36 o 14 0 0 1.46 68.23 9.89 o 16 0 0 2973.49 2872.67 47.51 o 18 0 0 3640.58 3961.22 64.63 o 20 0 0 5.60 4.60 9.78 o 22 0 0 470.93 455.31 22.69 o 24 0 0 441.28 402.43 42.88 o 26 0 0 1699.52 1323.41 54.75 o 28 0 0 167.20 159.38 33.98 o 30 0 0 4772.62 4599.41 144.37 o 32 0 0 374.64 368.90 111.50 o 34 0 0 840.73 760.69 129.99 o 36 0 0 111.52 167.80 42.62 o 38 0 0 549.65 599.48 115.29 o 40 0 0 23.13 74.46 69.99 o 3 1 0 753.92 929.03 18.18 o 5 1 0 56988.61 56227.37 630.47 o 7 1 0 2166.96 2320.61 24.02 o 9 1 0 14.85 7.26 5.20 o 11 1 0 1240.15 1254.12 18.13 o 13 1 0 3104.11 3045.83 32.61 o 15 1 0 4542.73 4572.23 45.09 o 17 1 0 1012.40 1152.53 20.63 o 19 1 0 1873.49 1864.25 26.78 o 21 1 0 1594.30 1485.36 25.94 o 23 1 0 748.46 750.46 20.77 o 25 1 0 17.18 17.79 12.07 o 27 1 0 368.40 327.64 22.94 o 29 1 0 11.29 -3.75 16.09 o 31 1 0 49.54 35.54 20.43 o 33 1 0 258.72 214.53 35.80 o 35 1 0 767.43 629.05 44.03 o 37 1 0 13.66 54.99 24.33 o 39 1 0 110.94 165.07 34.66 o 41 1 0 5.76 87.91 35.60 o 0 2 0 140.95 282.06 8.60 o 2 2 0 2679.80 2489.39 30.39 o 4 2 0 11441.68 11594.96 110.67 o 6 2 0 8688.01 8720.13 92.70 o 8 2 0 34.76 44.96 5.45 o 10 2 0 2222.14 2032.16 23.55 o 12 2 0 555.81 619.66 13.60 o 14 2 0 1577.30 1592.79 22.64 o 16 2 0 2809.43 3013.92 34.94 o 18 2 0 15.21 1.96 6.40 o 20 2 0 1465.69 1473.54 25.45 o 22 2 0 731.83 643.94 18.38 o 24 2 0 1147.97 1169.45 30.24 o 26 2 0 399.64 437.95 24.54 o 28 2 0 5.28 0.18 13.61 o 30 2 0 419.89 340.34 38.80 o 32 2 0 17.21 33.17 20.88 o 34 2 0 326.26 334.40 34.46 o 36 2 0 345.43 298.29 67.39 o 38 2 0 100.61 158.79 34.46 o 40 2 0 9.25 67.53 53.50 o 1 3 0 48605.41 50081.21 329.22 o 3 3 0 8772.59 9388.44 66.73 o 5 3 0 3859.13 4048.07 36.25 o 7 3 0 290.84 316.91 8.99 o 9 3 0 2660.83 2520.39 28.10 o 11 3 0 6104.49 6257.54 54.11 o 13 3 0 335.34 405.60 12.07 o 15 3 0 141.16 134.44 8.70 o 17 3 0 3988.60 3912.70 42.75 o 19 3 0 881.10 781.75 18.59 o 21 3 0 193.43 174.88 11.40 o 23 3 0 345.74 308.29 16.76 o 25 3 0 583.73 535.17 26.41 o 27 3 0 1080.66 988.72 38.02 o 29 3 0 836.07 903.28 43.12 o 31 3 0 0.68 19.91 18.69 o 33 3 0 0.00 21.66 19.43 o 35 3 0 108.46 113.71 36.28 o 37 3 0 19.35 36.09 22.98 o 39 3 0 316.64 347.39 58.70 o 0 4 0 42946.25 45041.86 411.30 o 2 4 0 108.30 88.18 5.25 o 4 4 0 24068.34 24866.06 168.08 o 6 4 0 4757.25 5139.33 45.83 o 8 4 0 1576.64 1670.58 20.83 o 10 4 0 291.60 359.52 10.63 o 12 4 0 82.13 115.66 7.95 o 14 4 0 165.28 159.84 9.07 o 16 4 0 731.17 812.94 17.61 o 18 4 0 251.30 257.06 12.16 o 20 4 0 335.20 328.62 13.82 o 22 4 0 2998.47 2952.68 45.87 o 24 4 0 2918.07 2638.44 61.35 o 26 4 0 25.47 14.06 17.57 o 28 4 0 22.44 23.05 15.23 o 30 4 0 1971.69 1932.34 62.81 o 32 4 0 3.39 20.39 20.39 o 34 4 0 80.06 116.46 26.43 o 36 4 0 109.63 140.78 28.64 o 38 4 0 18.18 95.95 31.61 o 40 4 0 32.26 100.57 63.84 o 1 5 0 41663.93 43382.38 279.65 o 3 5 0 12905.69 14231.31 101.00 o 5 5 0 121.63 154.87 6.97 o 7 5 0 3505.46 4064.30 38.21 o 9 5 0 630.56 748.32 14.59 o 11 5 0 399.05 426.74 12.03 o 13 5 0 1132.04 1144.93 19.53 o 15 5 0 1645.40 1880.28 26.89 o 17 5 0 10905.19 11426.97 96.38 o 19 5 0 3.71 15.50 7.35 o 21 5 0 26.39 25.14 9.72 o 23 5 0 304.78 259.69 18.98 o 25 5 0 893.17 865.64 53.80 o 27 5 0 208.07 232.23 23.16 o 29 5 0 5.27 -4.80 21.39 o 31 5 0 319.78 319.72 32.11 o 33 5 0 73.01 101.10 26.79 o 35 5 0 0.77 15.73 22.43 o 37 5 0 0.88 50.46 34.74 o 39 5 0 469.42 449.76 58.11 o 0 6 0 38886.67 42506.55 418.16 o 2 6 0 53.81 129.77 6.65 o 4 6 0 2422.18 2615.51 32.63 o 6 6 0 2067.42 2210.95 24.61 o 8 6 0 631.39 591.94 13.01 o 10 6 0 373.74 350.57 11.53 o 12 6 0 896.27 891.83 17.42 o 14 6 0 284.58 294.18 11.79 o 16 6 0 1687.72 1648.78 26.83 o 18 6 0 3328.81 3607.49 43.04 o 20 6 0 1146.47 1112.43 32.04 o 22 6 0 0.30 -9.27 9.27 o 24 6 0 129.37 150.88 20.32 o 26 6 0 1035.22 1004.05 38.74 o 28 6 0 14.01 2.40 17.65 o 30 6 0 3.40 17.57 19.88 o 32 6 0 692.75 688.81 44.00 o 34 6 0 157.21 184.10 29.83 o 36 6 0 95.14 96.09 61.55 o 38 6 0 163.33 178.42 44.42 o 1 7 0 2524.35 2460.36 29.16 o 3 7 0 3574.95 3829.24 35.95 o 5 7 0 993.70 1143.21 17.28 o 7 7 0 3604.23 4017.31 41.59 o 9 7 0 806.53 899.43 16.52 o 11 7 0 701.66 837.25 17.31 o 13 7 0 410.12 493.80 14.44 o 15 7 0 78.09 116.42 9.54 o 17 7 0 99.38 135.15 11.05 o 19 7 0 2778.37 2864.06 50.29 o 21 7 0 2715.89 2737.08 50.49 o 23 7 0 273.41 246.64 24.26 o 25 7 0 10.15 2.30 13.60 o 27 7 0 232.74 201.26 26.66 o 29 7 0 450.85 449.40 35.17 o 31 7 0 396.08 468.15 36.89 o 33 7 0 137.99 176.66 29.35 o 35 7 0 25.32 89.30 29.31 o 37 7 0 50.62 132.06 90.60 o 0 8 0 5877.36 6465.99 81.22 o 2 8 0 8393.37 9353.58 74.59 o 4 8 0 1205.93 1141.95 19.71 o 6 8 0 14211.58 15956.92 117.98 o 8 8 0 143.27 139.85 8.57 o 10 8 0 1.33 6.27 5.89 o 12 8 0 1193.19 1328.08 23.52 o 14 8 0 981.12 933.34 19.96 o 16 8 0 7.79 6.90 8.25 o 18 8 0 87.69 115.22 13.13 o 20 8 0 472.38 523.03 25.32 o 22 8 0 1919.36 1850.52 49.32 o 24 8 0 1446.36 1522.83 46.30 o 26 8 0 35.31 32.37 18.65 o 28 8 0 204.06 232.79 28.62 o 30 8 0 2.42 57.93 28.02 o 32 8 0 55.90 66.00 28.65 o 34 8 0 165.68 198.95 57.81 o 36 8 0 180.79 259.85 48.05 o 38 8 0 50.02 203.52 95.79 o 1 9 0 7309.48 7890.06 87.27 o 3 9 0 22.15 16.12 5.89 o 5 9 0 596.92 602.09 13.79 o 7 9 0 2813.17 3117.13 40.79 o 9 9 0 1237.16 1346.86 28.28 o 11 9 0 219.66 241.98 11.15 o 13 9 0 452.91 455.25 15.24 o 15 9 0 855.16 1015.63 25.20 o 17 9 0 175.02 150.57 16.02 o 19 9 0 1534.24 1395.56 37.90 o 21 9 0 4.96 2.44 11.79 o 23 9 0 579.50 566.85 30.51 o 25 9 0 91.48 98.86 26.82 o 27 9 0 20.66 17.74 18.43 o 29 9 0 60.31 85.37 34.59 o 31 9 0 331.50 358.91 34.66 o 33 9 0 12.60 79.22 29.14 o 35 9 0 0.75 88.49 48.91 o 37 9 0 113.23 221.71 67.33 o 0 10 0 1088.82 1052.74 32.68 o 2 10 0 143.44 139.82 10.08 o 4 10 0 2.92 8.90 5.56 o 6 10 0 1727.46 1734.36 24.70 o 8 10 0 67.47 64.32 7.82 o 10 10 0 247.15 260.87 12.23 o 12 10 0 252.91 234.92 19.00 o 14 10 0 389.45 378.19 19.25 o 16 10 0 5.70 22.67 11.29 o 18 10 0 1581.08 1550.08 37.24 o 20 10 0 437.15 396.46 28.66 o 22 10 0 1630.41 1666.56 53.16 o 24 10 0 266.17 290.94 28.39 o 26 10 0 3.11 23.55 18.99 o 28 10 0 410.04 463.16 35.56 o 30 10 0 1.95 55.53 22.30 o 32 10 0 140.71 260.88 61.99 o 34 10 0 142.08 255.94 56.83 o 36 10 0 185.87 353.50 144.61 o 1 11 0 991.45 973.92 24.76 o 3 11 0 72.65 58.23 10.76 o 5 11 0 2267.80 2440.56 59.70 o 7 11 0 73.73 46.56 12.29 o 9 11 0 30.61 21.95 12.09 o 11 11 0 448.92 483.70 23.01 o 13 11 0 344.98 423.51 22.83 o 15 11 0 432.56 404.87 27.65 o 17 11 0 1281.46 1391.70 46.67 o 19 11 0 63.36 31.63 18.39 o 21 11 0 355.65 396.38 44.88 o 23 11 0 361.28 399.78 32.45 o 25 11 0 11.84 50.12 33.84 o 27 11 0 40.35 110.06 37.51 o 29 11 0 391.11 443.48 71.72 o 31 11 0 632.15 1032.12 90.70 o 33 11 0 355.20 658.16 303.14 o 35 11 0 71.31 63.33 58.59 o 0 12 0 13.22 14.97 18.37 o 2 12 0 6.69 -10.74 10.74 o 4 12 0 443.11 405.50 27.54 o 6 12 0 570.70 570.61 31.14 o 8 12 0 147.90 172.28 18.89 o 10 12 0 18.49 8.01 11.91 o 12 12 0 31.28 14.12 13.03 o 14 12 0 191.70 172.55 20.55 o 16 12 0 469.12 435.72 32.19 o 18 12 0 1.47 13.34 21.36 o 20 12 0 67.45 125.86 28.32 o 22 12 0 0.53 22.94 29.94 o 24 12 0 77.75 84.23 27.38 o 26 12 0 35.28 74.99 28.95 o 28 12 0 151.44 111.53 37.88 o 30 12 0 84.55 106.57 55.12 o 32 12 0 58.47 117.97 60.21 o 34 12 0 43.68 -41.58 41.58 o 1 13 0 86.31 89.15 18.27 o 3 13 0 0.19 13.00 13.75 o 5 13 0 0.21 -10.18 14.10 o 7 13 0 1431.69 1357.34 47.15 o 9 13 0 704.29 706.22 32.55 o 11 13 0 42.00 6.83 13.55 o 13 13 0 260.40 230.43 25.70 o 15 13 0 181.06 189.17 25.34 o 17 13 0 6.99 13.65 20.62 o 19 13 0 241.49 211.69 31.94 o 21 13 0 3.59 -21.23 21.23 o 23 13 0 181.96 159.31 31.89 o 25 13 0 16.16 25.86 25.44 o 27 13 0 2.71 40.53 47.48 o 29 13 0 53.16 44.18 58.92 o 31 13 0 5.74 -44.02 44.02 o 0 14 0 175.38 83.85 27.36 o 2 14 0 31.95 28.18 16.86 o 4 14 0 117.85 102.07 19.97 o 6 14 0 18.57 -0.02 14.63 o 8 14 0 360.65 300.48 31.31 o 10 14 0 392.65 385.84 36.47 o 12 14 0 3.51 -13.43 15.24 o 14 14 0 18.48 13.66 20.91 o 16 14 0 70.45 112.04 26.42 o 18 14 0 43.24 32.69 23.90 o 20 14 0 20.51 21.88 24.01 o 22 14 0 30.54 20.37 24.08 o 24 14 0 39.72 104.00 29.25 o 26 14 0 17.27 -46.10 46.10 o 28 14 0 9.65 -24.20 45.58 o 30 14 0 7.25 -41.76 41.76 o 1 15 0 178.48 192.37 36.25 o 3 15 0 0.00 -7.83 24.72 o 5 15 0 0.29 -16.69 23.65 o 7 15 0 151.38 155.41 53.54 o 9 15 0 0.05 -23.07 23.07 o 11 15 0 143.71 135.44 36.38 o 13 15 0 390.79 346.17 46.24 o 15 15 0 4.90 -5.93 26.32 o 17 15 0 2.09 6.66 21.04 o 19 15 0 154.42 174.11 32.16 o 21 15 0 39.04 43.34 25.72 o 23 15 0 92.27 48.34 28.74 o 25 15 0 7.92 30.53 49.32 o 27 15 0 9.95 65.45 50.45 o 29 15 0 14.36 -1.94 49.96 o 0 16 0 4.97 -29.10 29.10 o 2 16 0 1.82 9.32 26.32 o 4 16 0 86.38 36.01 30.04 o 6 16 0 26.16 -10.15 35.39 o 8 16 0 4.19 13.93 27.13 o 10 16 0 4.97 31.03 27.18 o 12 16 0 145.16 105.84 35.70 o 14 16 0 88.10 15.81 30.95 o 16 16 0 16.12 22.60 25.76 o 18 16 0 5.73 34.95 27.77 o 20 16 0 2.43 24.69 25.42 o 22 16 0 6.20 -2.46 24.00 o 24 16 0 24.22 21.06 48.98 o 26 16 0 37.53 32.22 56.78 o 1 17 0 0.09 -11.75 24.73 o 3 17 0 9.02 -22.66 24.23 o 5 17 0 86.54 41.71 31.73 o 7 17 0 41.98 71.52 32.62 o 9 17 0 109.80 18.24 32.59 o 11 17 0 27.31 0.74 28.90 o 13 17 0 25.54 5.21 29.44 o 15 17 0 71.27 56.57 35.08 o 17 17 0 1.36 -22.75 29.05 o 19 17 0 17.75 17.62 45.67 o 21 17 0 34.04 30.67 34.38 o 23 17 0 22.03 67.72 60.35 o 25 17 0 0.80 62.22 49.36 o 0 18 0 5.71 43.90 41.71 o 2 18 0 1.41 34.64 28.46 o 4 18 0 34.19 26.44 28.90 o 6 18 0 9.54 10.91 30.06 o 8 18 0 21.61 -0.74 29.27 o 10 18 0 5.69 23.95 30.46 o 12 18 0 3.81 -18.10 26.60 o 14 18 0 4.48 25.88 31.94 o 16 18 0 1.12 15.64 32.36 o 18 18 0 13.46 6.46 32.44 o 20 18 0 0.80 15.76 43.50 o 22 18 0 3.72 82.87 48.40 o 1 19 0 15.12 67.52 32.62 o 3 19 0 15.89 8.78 29.98 o 5 19 0 0.32 10.66 35.31 o 7 19 0 75.36 30.60 32.76 o 9 19 0 8.11 16.33 33.80 o 11 19 0 6.06 -2.03 30.12 o 13 19 0 0.66 -0.40 60.95 o 15 19 0 0.02 13.13 32.79 o 17 19 0 17.08 31.94 31.77 o 19 19 0 4.07 34.34 47.67 o 0 20 0 1.06 69.92 49.62 o 2 20 0 1.17 1.08 32.02 o 4 20 0 0.22 2.04 30.69 o 6 20 0 7.90 73.35 34.42 o 8 20 0 0.05 18.13 31.02 o 10 20 0 46.64 48.57 33.27 o 12 20 0 1.38 5.03 31.20 o 14 20 0 22.66 2.02 42.87 o 1 21 0 0.98 3.43 31.83 o 3 21 0 23.11 2.83 41.81 o 5 21 0 4.13 63.85 35.74 o 7 21 0 2.36 46.12 34.47 o -41 1 1 181.53 311.38 64.72 o -39 1 1 289.21 272.80 36.16 o -37 1 1 62.75 89.40 27.02 o -35 1 1 1.43 4.23 19.77 o -33 1 1 903.10 768.07 45.50 o -31 1 1 1.09 41.51 20.26 o -29 1 1 1018.58 891.41 33.98 o -27 1 1 20.03 30.83 13.32 o -25 1 1 1624.69 1413.57 38.53 o -23 1 1 55.94 51.62 10.09 o -21 1 1 1255.76 1238.89 23.27 o -19 1 1 9981.83 10499.40 89.19 o -17 1 1 1133.47 1092.42 19.68 o -15 1 1 3465.87 3889.93 39.68 o -13 1 1 2602.81 2577.94 28.74 o -11 1 1 4940.53 4945.67 43.61 o -9 1 1 22256.56 21328.42 151.52 o -7 1 1 163.60 208.80 6.46 o -5 1 1 19937.17 18262.26 138.32 o -3 1 1 3466.87 3621.26 36.08 o -1 1 1 2110.59 2115.68 33.15 o 1 1 1 9380.84 9788.31 95.81 o 3 1 1 5376.55 5299.04 46.99 o 5 1 1 3150.23 2920.64 29.92 o 7 1 1 40167.25 38309.20 264.42 o 9 1 1 392.01 310.86 9.48 o 11 1 1 33929.67 35649.68 250.56 o 13 1 1 3359.08 3225.28 33.14 o 15 1 1 1036.26 944.79 18.09 o 17 1 1 120.43 104.41 8.71 o 19 1 1 1270.58 1391.54 24.58 o 21 1 1 19.43 9.78 9.61 o 23 1 1 6.30 6.76 8.71 o 25 1 1 483.01 465.42 27.52 o 27 1 1 205.34 183.76 24.33 o 29 1 1 743.16 710.78 40.17 o 31 1 1 494.02 442.06 59.20 o 33 1 1 10.20 20.15 20.25 o 35 1 1 190.52 234.63 31.99 o 37 1 1 201.29 252.47 39.70 o 39 1 1 14.11 97.87 43.63 o -40 2 1 166.67 230.03 52.63 o -38 2 1 781.78 746.15 54.72 o -36 2 1 57.56 65.88 30.73 o -34 2 1 272.13 273.98 34.40 o -32 2 1 34.47 54.68 22.03 o -30 2 1 762.01 665.45 46.57 o -28 2 1 56.96 44.12 14.57 o -26 2 1 320.54 255.96 20.54 o -24 2 1 1279.89 1056.67 33.74 o -22 2 1 760.30 843.14 22.17 o -20 2 1 22.24 19.85 6.99 o -18 2 1 1074.68 1261.57 21.91 o -16 2 1 3877.20 3820.45 42.16 o -14 2 1 12662.60 12269.43 96.34 o -12 2 1 10718.94 10512.22 82.62 o -10 2 1 10464.50 9967.26 77.02 o -8 2 1 3567.00 3446.03 29.95 o -6 2 1 2656.04 2437.96 22.94 o -4 2 1 44680.01 44398.78 405.37 o -2 2 1 3.79 -2.48 2.48 o 0 2 1 4822.07 5197.24 50.67 o 2 2 1 2562.60 2681.80 24.21 o 4 2 1 29846.78 29197.36 202.09 o 6 2 1 2349.81 2312.79 24.27 o 8 2 1 3337.14 3070.89 29.97 o 10 2 1 2084.12 2288.34 25.91 o 12 2 1 2356.45 2264.64 27.11 o 14 2 1 447.10 475.57 13.23 o 16 2 1 1104.69 1259.36 21.72 o 18 2 1 81.96 101.46 9.24 o 20 2 1 33.94 46.64 8.22 o 22 2 1 36.92 27.87 8.82 o 24 2 1 1057.15 962.12 28.42 o 26 2 1 4366.12 4031.22 88.74 o 28 2 1 1610.06 1660.36 55.83 o 30 2 1 1187.87 1145.56 48.32 o 32 2 1 516.41 559.23 48.06 o 34 2 1 194.86 163.46 28.34 o 36 2 1 145.68 230.68 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