#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:32:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181174 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225313.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_2225313_Fobs loop_ _publ_author_name 'Raissi Shabari, Akbar' 'Safaeimovahed, Maryam' 'Pourayoubi, Mehrdad' _publ_section_title ; Bis(2,6-diaminopyridinium) hydrogen phthalate nitrate monohydrate ; _journal_coeditor_code LH2987 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o551 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.111 _cell_angle_gamma 90.000 _cell_length_a 3.6923 _cell_length_b 37.8569 _cell_length_c 14.8415 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7331 _cod_data_source_file lh2987Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m3 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.92 _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' 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 0 167.70 109.83 8.44 o 4 0 0 25.44 7.92 10.22 o 1 1 0 3600.23 3462.38 31.40 o 3 1 0 224.68 186.62 8.89 o 5 1 0 15.35 7.59 12.85 o 2 2 0 983.87 983.17 14.84 o 4 2 0 175.66 154.65 13.61 o 1 3 0 7357.86 7514.08 39.92 o 3 3 0 127.81 118.65 8.81 o 5 3 0 12.70 16.47 13.85 o 0 4 0 1340.70 1383.55 11.79 o 2 4 0 3262.17 3288.76 26.26 o 4 4 0 98.67 50.66 9.48 o 1 5 0 31811.22 31791.80 178.53 o 3 5 0 360.44 312.22 12.42 o 0 6 0 0.01 2.64 1.41 o 2 6 0 871.09 908.52 13.69 o 4 6 0 145.24 122.37 14.09 o 1 7 0 16911.30 17356.55 80.18 o 3 7 0 80.25 58.37 6.86 o 0 8 0 5299.31 4730.74 99.04 o 2 8 0 275.85 246.31 6.96 o 4 8 0 40.67 24.30 9.33 o 1 9 0 5915.98 5950.20 51.73 o 3 9 0 280.01 277.54 12.35 o 0 10 0 125.21 126.12 5.89 o 2 10 0 5235.17 5476.52 55.28 o 4 10 0 113.39 81.55 12.59 o 1 11 0 394.00 315.40 6.75 o 3 11 0 423.80 392.00 13.97 o 0 12 0 13040.38 12829.10 140.55 o 2 12 0 709.85 705.95 14.45 o 4 12 0 180.91 173.15 16.50 o 1 13 0 4159.11 4485.50 30.12 o 3 13 0 526.45 557.42 19.15 o 0 14 0 1065.40 1050.39 17.56 o 2 14 0 1525.69 1523.18 21.04 o 4 14 0 121.41 98.81 12.52 o 1 15 0 937.96 1017.44 14.15 o 3 15 0 1615.48 1799.22 33.94 o 0 16 0 2727.37 2856.70 45.58 o 2 16 0 98.00 75.01 5.66 o 4 16 0 204.70 208.94 16.57 o 1 17 0 2659.08 2866.28 31.02 o 3 17 0 1095.03 1132.74 27.55 o 0 18 0 1073.94 1174.59 41.55 o 2 18 0 463.37 450.30 15.33 o 4 18 0 771.36 870.77 28.81 o 1 19 0 79.72 59.01 5.07 o 3 19 0 220.09 200.14 14.32 o 0 20 0 4007.78 4411.05 76.45 o 2 20 0 1442.68 1399.30 26.92 o 4 20 0 220.02 214.57 17.57 o 1 21 0 1237.68 1303.15 18.99 o 3 21 0 40.16 42.72 8.58 o 0 22 0 5484.68 6120.09 106.68 o 2 22 0 1112.81 1116.72 24.82 o 4 22 0 89.97 109.13 14.12 o 1 23 0 1146.37 1126.85 18.96 o 3 23 0 235.76 249.86 16.16 o 0 24 0 59.33 31.93 6.23 o 2 24 0 1758.00 1762.93 31.77 o 4 24 0 30.16 14.91 10.55 o 1 25 0 4058.31 4337.77 55.44 o 3 25 0 2.51 -5.77 7.04 o 0 26 0 186.17 165.30 11.26 o 2 26 0 12.14 10.09 6.20 o 4 26 0 80.78 75.90 14.96 o 1 27 0 484.99 445.43 13.23 o 3 27 0 84.12 63.13 10.90 o 0 28 0 71.17 50.23 7.80 o 2 28 0 385.96 384.03 16.45 o 4 28 0 60.50 33.81 13.86 o 1 29 0 120.13 80.68 7.53 o 3 29 0 213.55 198.48 18.38 o 0 30 0 58.19 43.28 7.95 o 2 30 0 353.73 340.38 16.31 o 4 30 0 12.84 6.16 13.06 o 1 31 0 164.08 110.26 8.93 o 3 31 0 26.85 14.89 10.30 o 0 32 0 0.80 -4.37 5.73 o 2 32 0 249.48 223.13 17.07 o 1 33 0 1269.76 1298.36 24.42 o 3 33 0 12.85 -1.93 10.24 o 0 34 0 466.95 457.32 22.59 o 2 34 0 445.65 468.86 22.43 o 1 35 0 626.42 570.87 22.03 o 3 35 0 2.23 3.43 10.43 o 0 36 0 0.01 0.13 7.89 o 2 36 0 74.09 55.52 11.64 o 1 37 0 688.12 770.90 26.17 o 3 37 0 31.54 36.92 13.61 o 0 38 0 144.34 131.40 30.74 o 2 38 0 89.05 91.55 14.30 o 1 39 0 475.86 462.04 21.61 o 3 39 0 61.88 67.46 15.80 o 0 40 0 11.46 2.44 11.28 o 2 40 0 82.01 78.25 14.05 o 1 41 0 182.58 213.52 22.96 o 3 41 0 71.03 67.31 16.85 o 0 42 0 305.18 224.72 27.25 o 2 42 0 22.93 21.28 13.51 o 1 43 0 249.67 248.95 25.62 o 0 44 0 206.99 278.23 31.15 o 2 44 0 12.11 -5.67 13.10 o 1 45 0 40.59 15.09 13.59 o 0 46 0 0.01 -9.57 15.88 o 2 46 0 13.20 22.79 17.42 o 1 47 0 42.42 51.70 16.96 o 0 48 0 0.02 3.71 22.09 o 1 49 0 1.76 8.77 14.83 o 0 50 0 43.09 45.50 30.17 o -5 1 1 9.34 3.52 12.94 o -3 1 1 17.31 7.89 4.27 o -1 1 1 686.76 738.75 9.12 o 1 1 1 21212.55 21606.32 177.83 o 3 1 1 503.49 470.91 13.15 o -4 2 1 341.55 341.30 18.40 o -2 2 1 1397.94 1347.92 17.21 o 0 2 1 3804.50 3622.93 40.87 o 2 2 1 2987.85 3042.03 26.27 o 4 2 1 19.23 9.79 7.33 o -5 3 1 108.15 84.64 17.64 o -3 3 1 739.58 761.53 18.49 o -1 3 1 20976.67 20769.44 138.68 o 1 3 1 23176.64 24393.30 93.01 o 3 3 1 408.45 370.21 13.24 o -4 4 1 71.65 53.70 9.67 o -2 4 1 4954.53 5203.25 56.33 o 0 4 1 373.14 325.05 6.91 o 2 4 1 3456.81 3515.82 27.69 o 4 4 1 9.92 4.61 7.33 o -5 5 1 14.94 9.38 12.37 o -3 5 1 317.29 280.45 11.95 o -1 5 1 47925.27 47780.82 178.38 o 1 5 1 28039.76 27933.54 183.06 o 3 5 1 519.11 499.11 15.32 o -4 6 1 159.82 133.41 14.51 o -2 6 1 1536.12 1661.62 18.03 o 0 6 1 11886.15 11473.26 72.97 o 2 6 1 1146.57 1074.46 15.11 o 4 6 1 16.25 6.03 8.08 o -3 7 1 665.03 649.22 17.36 o -1 7 1 18216.99 17770.17 127.23 o 1 7 1 412.02 397.14 6.68 o 3 7 1 81.48 53.79 6.84 o -4 8 1 36.82 28.58 9.66 o -2 8 1 4711.20 5094.60 52.59 o 0 8 1 693.34 625.90 8.62 o 2 8 1 1720.87 1782.58 19.11 o 4 8 1 124.54 107.05 13.31 o -3 9 1 260.03 236.97 11.68 o -1 9 1 5226.81 5064.92 34.81 o 1 9 1 3711.67 3724.23 54.90 o 3 9 1 327.87 334.24 12.97 o -4 10 1 21.30 11.11 8.75 o -2 10 1 2257.11 2299.58 26.06 o 0 10 1 4733.28 4502.95 36.80 o 2 10 1 2894.88 2951.26 32.72 o 4 10 1 5.40 2.08 8.10 o -3 11 1 240.96 229.60 11.69 o -1 11 1 415.98 322.47 9.24 o 1 11 1 167.14 145.26 4.27 o 3 11 1 274.51 241.33 11.89 o -4 12 1 105.52 94.47 13.63 o -2 12 1 10360.71 11229.57 92.85 o 0 12 1 1982.86 2126.36 25.26 o 2 12 1 278.75 249.35 18.58 o 4 12 1 173.11 139.30 13.57 o -3 13 1 1865.70 2051.48 35.88 o -1 13 1 757.98 805.74 14.22 o 1 13 1 1657.30 1620.99 14.32 o 3 13 1 22.42 12.33 6.18 o -4 14 1 40.14 28.97 9.43 o -2 14 1 522.22 429.58 11.15 o 0 14 1 1625.68 1503.36 24.61 o 2 14 1 877.21 862.35 15.95 o 4 14 1 63.19 53.62 10.81 o -3 15 1 127.08 92.01 9.97 o -1 15 1 892.88 725.81 11.97 o 1 15 1 2540.35 2677.68 20.25 o 3 15 1 310.28 273.04 14.70 o -4 16 1 614.68 797.19 27.23 o -2 16 1 343.22 329.76 12.85 o 0 16 1 4421.06 4500.61 34.43 o 2 16 1 682.73 677.76 14.09 o 4 16 1 234.94 238.45 17.76 o -3 17 1 558.86 549.05 19.77 o -1 17 1 2133.89 2268.82 22.37 o 1 17 1 60.27 59.16 4.74 o 3 17 1 147.71 115.05 11.04 o -4 18 1 210.99 229.08 17.56 o -2 18 1 530.13 469.31 15.58 o 0 18 1 7433.67 8390.17 85.43 o 2 18 1 127.58 110.55 8.48 o 4 18 1 8.10 1.63 8.81 o -3 19 1 1305.94 1416.32 31.41 o -1 19 1 2142.51 2305.89 23.98 o 1 19 1 816.44 823.57 14.50 o 3 19 1 70.04 49.24 8.86 o -4 20 1 237.27 201.45 18.23 o -2 20 1 958.44 923.58 22.06 o 0 20 1 962.13 964.43 14.22 o 2 20 1 609.13 563.97 17.44 o 4 20 1 1.21 0.33 8.83 o -3 21 1 23.38 14.95 7.18 o -1 21 1 562.66 592.80 13.20 o 1 21 1 517.10 480.19 11.89 o 3 21 1 496.70 486.92 19.36 o -4 22 1 482.72 499.40 24.23 o -2 22 1 12.72 2.71 4.96 o 0 22 1 3709.63 4270.91 36.60 o 2 22 1 431.91 405.29 15.43 o 4 22 1 36.93 43.00 12.50 o -3 23 1 249.91 258.84 16.54 o -1 23 1 1415.72 1420.06 20.96 o 1 23 1 716.24 717.17 15.02 o 3 23 1 1008.66 1100.46 28.94 o -4 24 1 224.79 237.30 19.24 o -2 24 1 18.02 7.34 5.57 o 0 24 1 968.54 1021.70 15.90 o 2 24 1 894.52 930.16 23.24 o 4 24 1 27.46 16.61 10.92 o -3 25 1 56.61 42.24 9.34 o -1 25 1 217.77 216.74 9.70 o 1 25 1 2417.42 2460.04 28.55 o 3 25 1 410.22 405.32 19.29 o -4 26 1 125.66 135.14 16.30 o -2 26 1 100.90 83.64 9.66 o 0 26 1 55.01 39.26 4.95 o 2 26 1 513.81 541.31 18.68 o 4 26 1 51.11 45.44 13.81 o -3 27 1 212.44 225.64 16.34 o -1 27 1 96.51 71.09 6.80 o 1 27 1 1836.57 1874.27 26.08 o 3 27 1 139.80 129.45 14.57 o -4 28 1 8.36 5.84 12.15 o -2 28 1 370.17 363.94 16.16 o 0 28 1 285.19 251.66 9.34 o 2 28 1 308.74 304.31 15.27 o 4 28 1 2.69 4.71 11.92 o -3 29 1 26.96 16.38 9.14 o -1 29 1 120.06 74.93 7.31 o 1 29 1 1315.52 1324.95 22.84 o 3 29 1 51.64 39.51 11.05 o -4 30 1 22.67 14.75 13.28 o -2 30 1 243.91 195.26 13.82 o 0 30 1 2260.86 2345.45 28.06 o 2 30 1 360.68 303.36 17.67 o 4 30 1 3.88 7.75 13.20 o -3 31 1 259.01 244.96 20.29 o -1 31 1 100.93 68.49 7.64 o 1 31 1 205.17 176.97 10.50 o 3 31 1 27.34 19.99 10.66 o -2 32 1 6.90 7.95 6.75 o 0 32 1 676.35 678.76 15.41 o 2 32 1 265.97 252.95 18.32 o -3 33 1 148.26 162.01 17.96 o -1 33 1 55.00 34.64 6.73 o 1 33 1 505.70 434.04 16.55 o 3 33 1 53.86 42.65 12.68 o -2 34 1 97.81 71.01 11.99 o 0 34 1 372.56 317.19 13.84 o 2 34 1 232.68 197.74 16.80 o -3 35 1 109.97 91.73 15.08 o -1 35 1 259.81 278.24 14.97 o 1 35 1 207.39 242.97 16.59 o 3 35 1 52.12 46.15 13.55 o -2 36 1 104.69 92.13 13.16 o 0 36 1 1243.12 1228.75 29.85 o 2 36 1 116.97 95.43 13.59 o -3 37 1 33.77 20.04 12.86 o -1 37 1 69.59 44.21 9.62 o 1 37 1 147.56 117.77 13.65 o 3 37 1 94.57 70.10 15.12 o -2 38 1 71.94 99.84 14.24 o 0 38 1 687.27 697.52 23.64 o 2 38 1 9.76 5.48 9.90 o -3 39 1 30.77 10.42 12.70 o -1 39 1 29.06 23.21 10.29 o 1 39 1 995.23 1141.47 32.46 o 3 39 1 134.16 179.75 20.93 o -2 40 1 56.66 48.20 14.31 o 0 40 1 54.94 30.88 10.11 o 2 40 1 30.63 27.87 11.67 o -3 41 1 161.96 226.50 22.89 o -1 41 1 88.82 88.51 16.97 o 1 41 1 95.45 61.38 12.70 o 3 41 1 51.23 42.53 15.99 o -2 42 1 2.49 9.82 12.56 o 0 42 1 321.81 356.05 22.89 o 2 42 1 159.33 186.91 19.19 o -1 43 1 42.12 17.21 12.68 o 1 43 1 122.22 79.87 17.47 o -2 44 1 16.69 21.10 14.62 o 0 44 1 50.07 23.20 11.46 o 2 44 1 196.33 200.55 22.93 o -1 45 1 0.33 3.88 12.94 o 1 45 1 188.77 206.12 24.37 o -2 46 1 285.80 336.20 34.68 o 0 46 1 4.18 -1.97 10.89 o 2 46 1 105.00 109.98 23.22 o -1 47 1 53.63 23.74 15.21 o 1 47 1 54.56 33.51 16.23 o 0 48 1 13.81 12.47 16.61 o -1 49 1 113.66 139.43 23.40 o 1 49 1 111.22 100.35 21.25 o 0 50 1 4.65 15.65 18.21 o -4 0 2 647.38 648.44 32.40 o -2 0 2 2037.51 2287.93 32.23 o 0 0 2 2891.24 2717.98 27.23 o 2 0 2 56.48 43.48 6.27 o 4 0 2 11.30 5.11 9.85 o -5 1 2 52.03 41.41 14.85 o -3 1 2 118.46 88.34 7.01 o -1 1 2 2378.46 2207.63 26.97 o 1 1 2 2289.19 2453.51 17.89 o 3 1 2 11.88 0.97 4.05 o -4 2 2 241.16 269.28 16.94 o -2 2 2 555.44 509.41 10.84 o 0 2 2 1017.44 960.23 17.00 o 2 2 2 4787.78 5028.30 61.17 o 4 2 2 67.63 50.09 9.38 o -5 3 2 2.70 9.23 13.49 o -3 3 2 1260.82 1398.90 24.89 o -1 3 2 11850.59 12484.97 68.46 o 1 3 2 18777.99 19410.96 116.76 o 3 3 2 527.23 520.49 15.68 o -4 4 2 134.68 104.17 11.81 o -2 4 2 409.59 348.37 8.90 o 0 4 2 26751.93 25505.26 89.79 o 2 4 2 464.28 431.88 10.40 o 4 4 2 235.35 212.34 15.12 o -5 5 2 6.77 9.66 12.02 o -3 5 2 286.94 285.12 12.19 o -1 5 2 15797.14 16128.84 140.89 o 1 5 2 352.29 247.74 5.92 o 3 5 2 381.50 370.74 13.49 o -4 6 2 107.43 89.99 12.80 o -2 6 2 657.10 629.87 11.60 o 0 6 2 1682.75 1621.59 12.91 o 2 6 2 5486.23 5886.48 94.34 o 4 6 2 182.10 154.40 15.30 o -3 7 2 648.78 575.13 16.62 o -1 7 2 3243.92 3150.75 33.07 o 1 7 2 17829.00 17908.55 96.74 o 3 7 2 209.87 169.49 10.58 o -4 8 2 48.01 38.23 10.11 o -2 8 2 1589.39 1644.25 17.22 o 0 8 2 1469.08 1592.20 14.32 o 2 8 2 2114.60 2176.35 32.28 o 4 8 2 57.47 34.23 9.83 o -3 9 2 947.65 930.11 20.95 o -1 9 2 2504.87 2425.60 21.78 o 1 9 2 790.26 825.48 11.39 o 3 9 2 626.48 651.41 17.62 o -4 10 2 17.67 11.09 8.89 o -2 10 2 5225.09 5499.58 40.50 o 0 10 2 2348.05 2310.84 24.38 o 2 10 2 3180.68 3253.99 26.94 o 4 10 2 612.34 610.17 25.79 o -3 11 2 352.81 308.17 12.78 o -1 11 2 3217.22 3340.61 32.73 o 1 11 2 4957.35 4998.56 47.39 o 3 11 2 1294.05 1282.88 24.27 o -4 12 2 349.39 407.36 22.71 o -2 12 2 399.21 341.10 11.03 o 0 12 2 2165.86 2150.78 20.36 o 2 12 2 2411.20 2574.80 26.09 o 4 12 2 261.50 290.26 18.37 o -3 13 2 415.74 419.18 17.03 o -1 13 2 5057.77 5519.76 33.40 o 1 13 2 660.56 535.34 9.12 o 3 13 2 611.28 590.65 19.57 o -4 14 2 239.73 251.70 17.40 o -2 14 2 767.95 788.63 15.13 o 0 14 2 2589.41 2501.53 20.60 o 2 14 2 422.55 383.99 12.25 o 4 14 2 124.41 118.65 13.19 o -3 15 2 164.47 145.35 12.05 o -1 15 2 3870.62 4012.95 35.64 o 1 15 2 5446.14 5506.96 37.11 o 3 15 2 341.40 306.80 15.32 o -4 16 2 701.31 717.35 25.88 o -2 16 2 498.10 485.35 11.29 o 0 16 2 2750.14 2891.35 28.89 o 2 16 2 365.73 316.97 8.44 o 4 16 2 403.82 436.13 21.41 o -3 17 2 736.65 773.87 23.32 o -1 17 2 613.48 595.16 11.93 o 1 17 2 413.88 378.18 8.43 o 3 17 2 415.36 397.20 17.10 o -4 18 2 251.28 248.23 18.36 o -2 18 2 588.91 559.19 17.02 o 0 18 2 1458.68 1430.80 16.26 o 2 18 2 81.95 71.07 7.47 o 4 18 2 16.80 8.29 9.05 o -3 19 2 1504.90 1552.00 33.24 o -1 19 2 350.09 316.28 9.44 o 1 19 2 1786.33 1806.25 18.43 o 3 19 2 473.44 470.31 17.28 o -4 20 2 25.83 2.40 8.75 o -2 20 2 181.80 148.86 10.59 o 0 20 2 815.85 744.05 12.55 o 2 20 2 1146.91 1123.28 23.98 o 4 20 2 54.58 37.13 11.85 o -3 21 2 15.54 8.67 6.81 o -1 21 2 460.85 435.78 11.59 o 1 21 2 592.09 632.18 11.71 o 3 21 2 320.07 309.78 17.28 o -4 22 2 311.73 337.23 21.66 o -2 22 2 750.82 743.35 20.48 o 0 22 2 1787.15 1931.18 22.50 o 2 22 2 3.03 6.69 5.30 o 4 22 2 34.78 25.75 11.63 o -3 23 2 26.23 22.32 7.73 o -1 23 2 274.16 243.35 9.48 o 1 23 2 1675.28 1631.79 19.07 o 3 23 2 550.84 562.74 20.93 o -4 24 2 111.32 89.67 13.95 o -2 24 2 270.64 228.21 13.24 o 0 24 2 320.94 286.10 8.95 o 2 24 2 174.97 138.33 10.95 o 4 24 2 114.54 128.23 17.17 o -3 25 2 28.93 11.01 7.78 o -1 25 2 1908.22 1951.95 25.55 o 1 25 2 223.56 165.70 8.79 o 3 25 2 36.30 22.90 9.11 o -4 26 2 36.62 22.48 11.41 o -2 26 2 67.07 41.99 7.83 o 0 26 2 638.04 627.88 13.31 o 2 26 2 409.49 370.29 15.79 o 4 26 2 16.90 4.58 12.34 o -3 27 2 130.67 109.95 11.83 o -1 27 2 966.02 961.32 19.07 o 1 27 2 813.67 806.94 17.33 o 3 27 2 521.44 562.79 25.25 o -4 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