#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202301.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_2202301_Fobs loop_ _publ_author_name 'Haddad, Salim F.' 'Al-Far, Rawhi H.' _publ_section_title ; 2,6-Diaminopyridinium bromide monohydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1444 _journal_page_last o1446 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.557 _cell_angle_beta 102.518 _cell_angle_gamma 112.627 _cell_length_a 7.1225 _cell_length_b 7.2333 _cell_length_c 8.7082 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.8417 _[local]_cod_data_source_file br6115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fa8sh in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.04 _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' 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 0 235.11 293.49 13.88 o 2 0 0 43.52 65.93 1.53 o 3 0 0 919.84 1039.60 30.93 o 4 0 0 1311.16 1407.32 37.76 o 5 0 0 585.17 638.44 22.54 o 6 0 0 0.48 0.50 2.42 o 7 0 0 58.65 56.88 3.31 o -7 1 0 224.47 237.78 8.28 o -6 1 0 4.18 3.75 2.20 o -5 1 0 73.82 77.86 2.72 o -4 1 0 809.02 838.20 27.84 o -3 1 0 1001.84 958.50 24.43 o -2 1 0 770.57 754.55 15.83 o -1 1 0 82.02 87.42 1.92 o 0 1 0 710.02 653.31 25.03 o 1 1 0 369.27 401.73 14.21 o 2 1 0 1475.51 1222.53 29.87 o 3 1 0 202.90 172.49 6.29 o 4 1 0 39.24 41.74 2.57 o 5 1 0 532.83 550.18 19.40 o 6 1 0 44.29 46.84 3.31 o 7 1 0 3.93 2.21 4.04 o -8 2 0 7.83 0.24 3.39 o -7 2 0 14.78 19.23 2.61 o -6 2 0 264.83 278.52 8.10 o -5 2 0 1434.45 1423.04 30.07 o -4 2 0 404.17 480.34 20.99 o -3 2 0 337.29 281.90 8.22 o -2 2 0 4754.30 4256.41 37.39 o -1 2 0 469.44 494.95 15.88 o 0 2 0 6495.04 5544.15 244.95 o 1 2 0 419.29 460.71 26.90 o 2 2 0 2129.33 2156.27 38.09 o 3 2 0 386.33 393.07 15.37 o 4 2 0 149.22 136.26 4.87 o 5 2 0 7.09 6.48 2.73 o 6 2 0 57.73 57.81 3.64 o -8 3 0 104.12 103.01 3.25 o -7 3 0 147.27 153.12 4.64 o -6 3 0 548.55 594.10 16.23 o -5 3 0 217.63 242.83 8.29 o -4 3 0 716.12 721.23 23.58 o -3 3 0 413.74 361.22 16.65 o -2 3 0 90.98 91.74 2.74 o -1 3 0 973.02 920.15 33.82 o 0 3 0 2022.92 1760.69 68.45 o 1 3 0 428.76 401.29 11.16 o 2 3 0 5.74 6.22 1.39 o 3 3 0 171.53 170.65 5.92 o 4 3 0 257.06 260.53 7.82 o 5 3 0 92.88 88.82 3.86 o -8 4 0 45.39 45.24 2.67 o -7 4 0 204.88 224.02 7.98 o -6 4 0 114.35 116.34 3.19 o -5 4 0 93.40 106.82 4.56 o -4 4 0 333.95 352.43 16.67 o -3 4 0 1483.23 1328.52 30.64 o -2 4 0 910.15 813.71 22.55 o -1 4 0 95.88 100.35 4.98 o 0 4 0 61.77 52.57 1.47 o 1 4 0 218.09 261.91 9.22 o 2 4 0 495.11 467.83 17.02 o 3 4 0 0.98 0.37 1.84 o 4 4 0 11.70 17.94 2.52 o 5 4 0 13.75 14.32 3.75 o -8 5 0 0.18 -0.64 3.15 o -7 5 0 3.45 8.74 2.24 o -6 5 0 610.86 646.49 13.39 o -5 5 0 259.57 259.11 11.67 o -3 5 0 16.67 15.50 1.57 o -2 5 0 628.83 599.42 19.07 o -1 5 0 669.53 654.28 39.37 o 0 5 0 139.02 136.71 3.14 o 1 5 0 24.47 25.46 1.32 o 2 5 0 238.56 241.30 9.62 o 3 5 0 74.43 78.27 2.97 o 4 5 0 13.31 15.18 3.34 o -7 6 0 31.38 35.32 2.51 o -6 6 0 58.98 53.67 2.79 o -5 6 0 153.64 159.75 5.15 o -4 6 0 159.05 168.64 5.63 o -3 6 0 118.46 120.34 4.23 o -2 6 0 31.68 28.43 1.92 o -1 6 0 182.34 183.13 3.95 o 0 6 0 107.52 109.37 2.59 o 1 6 0 3.24 4.48 2.07 o 2 6 0 9.25 8.56 1.96 o 3 6 0 18.92 12.07 3.12 o -7 7 0 30.79 29.13 3.60 o -6 7 0 86.83 88.09 3.05 o -5 7 0 15.25 15.08 2.24 o -4 7 0 128.69 124.69 3.89 o -3 7 0 108.74 101.58 3.48 o -2 7 0 115.64 111.83 3.70 o -1 7 0 8.90 9.37 2.00 o 0 7 0 24.18 22.03 1.52 o 1 7 0 43.59 42.90 1.70 o -5 8 0 34.70 34.57 2.48 o -4 8 0 4.05 4.22 1.98 o -3 8 0 6.09 7.38 1.94 o -2 8 0 43.78 42.71 2.42 o -1 8 0 17.10 16.41 1.44 o 1 -8 1 1.30 0.95 1.26 o 2 -8 1 34.46 32.11 2.29 o 3 -8 1 50.22 50.13 2.57 o 4 -8 1 7.84 6.67 2.02 o 5 -8 1 3.12 -0.71 1.90 o -1 -7 1 29.74 27.70 1.59 o 0 -7 1 112.34 115.77 2.87 o 1 -7 1 51.42 48.03 3.84 o 2 -7 1 0.85 0.46 1.69 o 3 -7 1 114.12 112.99 3.87 o 4 -7 1 93.21 89.38 3.22 o 5 -7 1 50.32 52.42 2.66 o 6 -7 1 43.57 44.43 2.59 o -3 -6 1 15.88 13.57 3.43 o -2 -6 1 66.70 80.87 2.78 o -1 -6 1 2.59 3.09 1.26 o 0 -6 1 161.61 159.07 5.51 o 1 -6 1 20.71 21.88 1.33 o 2 -6 1 338.13 320.16 12.07 o 3 -6 1 28.90 29.59 2.00 o 4 -6 1 93.46 85.42 2.74 o 5 -6 1 353.42 352.44 10.35 o 6 -6 1 52.43 46.65 2.68 o 7 -6 1 9.31 9.87 2.20 o -4 -5 1 1.46 -1.27 2.21 o -3 -5 1 20.89 22.01 2.45 o -2 -5 1 141.29 142.21 4.76 o -1 -5 1 182.82 177.90 4.03 o 0 -5 1 137.66 125.97 3.03 o 1 -5 1 61.65 65.86 1.59 o 2 -5 1 431.89 420.24 16.02 o 3 -5 1 405.89 385.77 14.97 o 4 -5 1 112.26 111.32 3.75 o 5 -5 1 49.67 49.00 2.38 o 6 -5 1 2.91 5.92 1.96 o 7 -5 1 310.86 320.17 7.62 o -5 -4 1 76.36 69.85 3.39 o -4 -4 1 77.32 76.46 3.29 o -3 -4 1 18.83 22.15 2.29 o -2 -4 1 0.42 0.90 1.49 o -1 -4 1 310.35 329.11 12.01 o 0 -4 1 3197.17 3073.67 151.01 o 1 -4 1 10.91 12.99 0.82 o 2 -4 1 15.80 12.82 1.13 o 3 -4 1 671.07 652.18 20.95 o 4 -4 1 1180.66 1159.85 25.48 o 5 -4 1 479.36 469.64 15.17 o 6 -4 1 34.43 24.23 2.28 o 7 -4 1 142.01 127.94 3.87 o 8 -4 1 83.81 72.48 4.35 o -6 -3 1 0.47 -3.84 3.84 o -5 -3 1 31.87 33.70 3.21 o -4 -3 1 219.57 215.11 6.67 o -3 -3 1 416.65 412.60 18.02 o -2 -3 1 303.79 284.77 10.02 o -1 -3 1 113.75 145.23 4.95 o 0 -3 1 302.25 322.31 18.05 o 1 -3 1 508.55 484.08 10.41 o 2 -3 1 781.79 699.46 17.85 o 3 -3 1 16.74 14.03 1.20 o 4 -3 1 73.64 61.53 2.75 o 5 -3 1 687.23 627.59 17.87 o 6 -3 1 41.45 42.12 2.42 o 7 -3 1 58.76 64.77 2.94 o 8 -3 1 0.65 -1.77 3.07 o -6 -2 1 100.60 107.02 4.18 o -5 -2 1 294.44 293.82 9.01 o -4 -2 1 23.45 29.35 2.59 o -3 -2 1 225.59 210.44 7.94 o -2 -2 1 1440.63 1421.06 31.07 o -1 -2 1 1010.99 1081.13 71.63 o 0 -2 1 9032.83 7586.15 357.87 o 1 -2 1 3636.63 3449.72 107.07 o 2 -2 1 4481.90 4163.14 37.26 o 3 -2 1 1440.09 1462.05 27.43 o 4 -2 1 393.23 429.00 18.28 o 5 -2 1 33.31 31.44 2.04 o 6 -2 1 478.44 470.64 14.25 o 7 -2 1 221.21 214.06 7.48 o -7 -1 1 13.94 20.63 3.05 o -6 -1 1 299.08 313.37 11.75 o -5 -1 1 74.69 85.14 3.72 o -4 -1 1 740.24 706.93 29.00 o -3 -1 1 55.21 42.82 2.13 o -2 -1 1 673.57 693.75 21.41 o -1 -1 1 2357.32 2506.20 178.30 o 0 -1 1 1422.01 1387.84 53.37 o 1 -1 1 7.08 7.04 0.44 o 2 -1 1 12.11 21.67 1.02 o 3 -1 1 517.47 469.48 16.27 o 4 -1 1 903.17 791.47 24.87 o 5 -1 1 356.24 361.84 15.91 o 6 -1 1 19.55 15.46 2.33 o 7 -1 1 95.58 98.10 3.43 o -7 0 1 97.43 103.67 3.95 o -6 0 1 106.46 116.75 3.91 o -5 0 1 84.96 101.24 3.75 o -4 0 1 601.17 559.09 27.25 o -3 0 1 2942.50 2800.87 48.33 o -2 0 1 3553.59 3232.56 41.82 o -1 0 1 430.04 387.29 17.26 o 0 0 1 13.34 12.86 0.45 o 1 0 1 5855.20 4753.78 149.88 o 2 0 1 4586.14 4212.47 38.94 o 3 0 1 126.15 106.02 4.49 o 4 0 1 224.90 206.23 8.68 o 5 0 1 259.54 279.49 9.05 o 6 0 1 224.03 230.91 9.36 o 7 0 1 17.05 19.61 2.68 o -7 1 1 45.47 43.90 3.11 o -6 1 1 1251.27 1296.28 24.84 o -5 1 1 79.94 98.13 3.43 o -4 1 1 53.14 81.32 2.63 o -3 1 1 415.08 474.82 19.41 o -2 1 1 3466.19 3759.31 41.48 o -1 1 1 1913.40 2150.99 38.18 o 0 1 1 262.59 255.42 7.42 o 1 1 1 558.02 551.50 15.12 o 2 1 1 2279.93 2169.16 42.38 o 3 1 1 730.48 728.18 28.40 o 4 1 1 178.64 203.97 7.27 o 5 1 1 51.05 59.63 3.22 o 6 1 1 161.70 169.45 4.91 o -8 2 1 63.33 60.41 3.07 o -7 2 1 36.00 39.02 2.99 o -6 2 1 99.96 90.23 3.16 o -5 2 1 343.64 323.95 10.49 o -4 2 1 1347.80 1291.42 32.79 o -3 2 1 1185.35 1147.55 26.52 o -2 2 1 561.98 621.39 16.63 o -1 2 1 3437.55 3198.18 22.86 o 0 2 1 1440.56 1368.26 47.49 o 1 2 1 8.10 13.33 0.62 o 2 2 1 50.37 70.20 1.92 o 3 2 1 620.84 583.75 24.62 o 4 2 1 242.03 235.29 7.75 o 5 2 1 29.57 35.77 3.28 o 6 2 1 0.42 0.88 2.80 o -8 3 1 135.96 125.53 3.64 o -7 3 1 137.48 145.65 4.60 o -6 3 1 371.02 398.82 14.72 o -5 3 1 43.08 39.39 2.16 o -4 3 1 1519.19 1606.53 35.97 o -3 3 1 662.01 658.16 20.97 o -2 3 1 1360.52 1371.96 26.63 o -1 3 1 100.61 105.25 5.28 o 0 3 1 831.74 780.94 30.95 o 1 3 1 1231.56 1204.28 27.69 o 2 3 1 840.91 798.79 21.16 o 3 3 1 0.30 0.73 1.74 o 4 3 1 81.59 70.57 3.33 o 5 3 1 116.84 113.76 4.08 o -8 4 1 3.83 2.72 2.23 o -7 4 1 93.08 89.52 3.28 o -6 4 1 521.61 497.27 15.10 o -5 4 1 280.18 270.70 9.48 o -4 4 1 42.97 54.98 2.13 o -3 4 1 203.63 223.81 7.62 o -2 4 1 1524.17 1449.25 30.94 o -1 4 1 352.27 322.53 7.93 o 0 4 1 1.73 1.35 1.44 o 1 4 1 352.33 349.41 10.52 o 2 4 1 87.38 85.71 2.89 o 3 4 1 131.86 134.04 4.44 o 4 4 1 4.12 5.58 2.27 o -8 5 1 65.37 50.99 3.66 o -7 5 1 7.13 7.85 2.30 o -6 5 1 28.11 28.02 2.39 o -5 5 1 165.93 151.72 4.89 o -4 5 1 885.33 939.40 23.03 o -3 5 1 93.40 93.15 3.36 o -2 5 1 12.86 12.65 1.46 o -1 5 1 322.15 328.95 14.81 o 0 5 1 462.55 456.11 10.77 o 1 5 1 98.36 97.44 2.35 o 2 5 1 1.17 -0.68 1.65 o 3 5 1 65.17 56.13 2.72 o -7 6 1 129.81 120.48 3.79 o -6 6 1 39.06 34.63 2.59 o -5 6 1 32.57 27.17 2.32 o -4 6 1 474.73 472.36 14.03 o -3 6 1 174.10 184.95 6.08 o -2 6 1 78.30 77.91 2.63 o -1 6 1 29.10 26.68 3.01 o 0 6 1 72.84 71.68 4.68 o 1 6 1 121.64 123.31 2.70 o -7 7 1 16.30 12.91 3.34 o -6 7 1 93.35 95.46 3.21 o -5 7 1 32.23 27.70 2.47 o -4 7 1 29.86 23.13 2.29 o -3 7 1 49.16 51.44 2.56 o -2 7 1 88.90 85.59 2.95 o -1 7 1 84.92 83.25 2.02 o 0 7 1 1.17 0.82 1.44 o 1 7 1 8.00 9.28 1.34 o -5 8 1 57.34 53.60 2.72 o -4 8 1 61.21 53.31 2.75 o -3 8 1 0.72 -0.36 1.93 o -2 8 1 4.04 5.92 1.92 o -1 8 1 38.24 35.13 2.36 o 1 -8 2 9.75 6.67 2.06 o 3 -8 2 29.38 30.40 2.27 o 4 -8 2 61.83 53.81 2.63 o 5 -8 2 29.28 22.14 3.39 o -1 -7 2 1.50 1.24 1.35 o 0 -7 2 13.90 19.61 1.50 o 1 -7 2 92.21 96.92 2.28 o 2 -7 2 63.67 67.81 2.61 o 3 -7 2 0.29 -1.75 1.79 o 4 -7 2 40.10 43.51 2.42 o 5 -7 2 105.28 103.20 3.11 o 6 -7 2 2.23 3.87 1.99 o -3 -6 2 22.39 24.80 2.42 o -2 -6 2 39.93 40.32 2.51 o -1 -6 2 53.81 54.80 1.80 o 0 -6 2 153.98 152.52 3.39 o 1 -6 2 384.08 383.66 8.78 o 2 -6 2 178.40 173.08 6.00 o 3 -6 2 198.75 186.99 6.26 o 4 -6 2 65.53 65.35 2.53 o 5 -6 2 28.26 25.36 2.28 o 6 -6 2 251.94 245.61 7.19 o 7 -6 2 85.02 80.31 4.13 o -4 -5 2 68.27 73.51 3.14 o -3 -5 2 7.15 5.33 2.24 o -2 -5 2 48.95 51.47 2.50 o -1 -5 2 305.02 334.88 8.89 o 0 -5 2 145.53 149.90 3.76 o 1 -5 2 7.56 6.82 1.40 o 2 -5 2 25.76 24.43 1.61 o 3 -5 2 281.00 270.53 8.38 o 4 -5 2 237.94 209.89 6.95 o 5 -5 2 95.01 87.13 2.81 o 6 -5 2 37.06 34.30 2.38 o 7 -5 2 27.47 23.50 2.34 o -5 -4 2 0.22 -1.45 2.50 o -4 -4 2 109.63 111.95 3.67 o -3 -4 2 244.47 235.15 7.19 o -2 -4 2 155.09 163.45 5.42 o -1 -4 2 25.91 25.15 1.40 o 0 -4 2 5.78 6.01 0.84 o 1 -4 2 2592.71 2551.13 112.36 o 2 -4 2 1098.78 1038.09 25.14 o 3 -4 2 66.77 70.00 2.97 o 4 -4 2 232.07 213.49 7.72 o 5 -4 2 467.45 455.21 14.21 o 6 -4 2 295.94 280.81 9.17 o 7 -4 2 2.94 2.68 2.12 o -6 -3 2 173.37 161.34 6.29 o -5 -3 2 1.50 7.00 2.75 o -4 -3 2 0.18 -2.13 2.13 o -3 -3 2 249.41 239.26 9.75 o -2 -3 2 1000.12 951.60 26.80 o -1 -3 2 347.39 343.59 11.64 o 0 -3 2 82.69 112.81 2.69 o 1 -3 2 1088.82 1025.56 46.62 o 2 -3 2 932.98 834.14 21.23 o 3 -3 2 344.96 285.73 9.33 o 4 -3 2 74.02 64.98 2.74 o 5 -3 2 119.40 124.17 4.22 o 6 -3 2 302.47 291.86 9.69 o 7 -3 2 133.27 140.13 3.93 o -6 -2 2 22.13 28.21 3.17 o -5 -2 2 81.72 82.20 3.76 o -4 -2 2 457.93 446.36 21.02 o -3 -2 2 312.12 334.37 11.08 o -2 -2 2 125.30 105.50 4.12 o -1 -2 2 2185.77 2157.91 45.07 o 0 -2 2 1262.06 1281.29 35.24 o 1 -2 2 777.34 850.09 42.71 o 2 -2 2 56.91 78.67 3.30 o 3 -2 2 2692.21 2529.86 36.09 o 4 -2 2 672.40 635.62 19.80 o 5 -2 2 73.99 73.26 3.22 o 6 -2 2 0.23 -0.42 1.85 o 7 -2 2 61.93 68.62 2.96 o -7 -1 2 55.52 62.43 3.65 o -6 -1 2 171.90 183.27 6.15 o -5 -1 2 307.81 323.23 11.04 o -4 -1 2 1184.65 1280.49 35.86 o -3 -1 2 489.81 467.36 15.37 o -2 -1 2 599.00 607.28 21.26 o -1 -1 2 421.58 479.36 10.98 o 0 -1 2 2738.22 2766.76 40.23 o 1 -1 2 2320.13 2157.05 66.50 o 2 -1 2 1416.70 1287.81 21.19 o 3 -1 2 78.79 96.53 3.28 o 4 -1 2 328.70 322.37 15.64 o 5 -1 2 648.27 621.77 16.68 o 6 -1 2 156.85 154.61 4.50 o 7 -1 2 2.51 4.51 2.29 o -7 0 2 51.68 50.14 3.41 o -6 0 2 274.39 279.56 8.48 o -5 0 2 140.81 142.86 6.54 o -4 0 2 5.21 2.70 1.74 o -3 0 2 191.32 179.95 5.97 o -2 0 2 4686.21 4030.02 48.42 o -1 0 2 1637.51 1556.26 57.30 o 0 0 2 3.59 3.04 0.64 o 1 0 2 3126.89 2809.67 21.74 o 2 0 2 570.38 430.02 13.92 o 3 0 2 969.24 911.00 24.19 o 4 0 2 2.40 3.21 1.41 o 5 0 2 112.43 117.68 3.91 o 6 0 2 106.23 118.43 3.89 o 7 0 2 22.74 25.32 3.94 o -7 1 2 0.38 1.98 2.57 o -6 1 2 96.78 98.59 3.50 o -5 1 2 812.61 820.78 27.80 o -4 1 2 1843.47 2140.91 47.37 o -3 1 2 63.41 64.98 2.56 o -2 1 2 193.24 213.60 7.43 o -1 1 2 1679.01 1831.68 38.38 o 0 1 2 3968.90 3462.95 55.85 o 1 1 2 684.31 689.09 16.22 o 2 1 2 10.58 7.03 0.98 o 3 1 2 1107.16 1000.10 27.46 o 4 1 2 602.23 624.52 18.93 o 5 1 2 91.24 102.81 3.70 o 6 1 2 9.34 11.26 2.57 o -8 2 2 131.84 132.63 3.84 o -7 2 2 155.77 164.74 4.95 o -6 2 2 68.07 63.98 3.02 o -5 2 2 173.65 200.41 7.80 o -4 2 2 2017.53 2243.79 45.48 o -3 2 2 789.76 844.24 25.71 o -2 2 2 652.57 696.35 21.09 o -1 2 2 1205.56 1357.86 19.10 o 0 2 2 1930.83 2060.10 55.28 o 1 2 2 1505.41 1555.34 23.08 o 2 2 2 16.28 9.92 1.23 o 3 2 2 16.63 17.37 2.29 o 4 2 2 179.26 193.27 6.27 o 5 2 2 71.22 84.54 3.82 o 6 2 2 32.45 40.52 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