#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:48:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181100 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218038.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_2218038_Fobs loop_ _publ_author_name 'Al-Far, Rawhi H.' 'Ali, Basem Fares' 'Haddad, Salim F.' _publ_section_title ; Bis(2-amino-6-methylpyridinium) tetrabromidocuprate(II) ; _journal_coeditor_code AT2561 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m689 _journal_page_last m690 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.472 _cell_angle_beta 82.839 _cell_angle_gamma 89.947 _cell_length_a 7.9238 _cell_length_b 8.2521 _cell_length_c 15.2916 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file at2561Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SFH66 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.61 _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 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2 0 449.53 403.97 30.25 o -2 2 0 745.11 852.51 38.61 o -1 2 0 1681.61 1762.50 107.26 o 0 2 0 214.70 237.97 10.83 o 1 2 0 278.42 274.14 12.66 o 3 2 0 10751.83 9722.27 382.87 o 4 2 0 142.77 90.35 34.63 o 5 2 0 323.26 150.04 52.54 o 6 2 0 80.81 169.15 58.90 o 7 2 0 384.52 511.82 87.16 o 8 2 0 61.11 -96.71 96.71 o 9 2 0 6.23 -10.35 114.62 o -9 3 0 12.68 -58.11 70.05 o -8 3 0 114.39 -61.29 64.48 o -7 3 0 268.90 189.05 57.71 o -6 3 0 1765.79 1680.34 78.41 o -5 3 0 339.77 272.23 41.79 o -4 3 0 619.63 593.81 42.98 o -3 3 0 14.91 44.18 25.87 o -2 3 0 17446.44 17458.94 415.91 o -1 3 0 138.24 128.21 26.27 o 0 3 0 3297.34 3489.88 90.82 o 1 3 0 9590.25 9808.98 874.80 o 3 3 0 6117.08 5288.19 200.99 o 4 3 0 1199.22 922.96 52.54 o 5 3 0 345.23 203.38 52.14 o 6 3 0 3051.25 2378.43 103.88 o 7 3 0 86.27 113.43 72.44 o 8 3 0 62.16 66.86 85.57 o -8 4 0 260.28 280.99 67.26 o -7 4 0 1026.80 1043.55 68.85 o -6 4 0 49.16 -6.37 50.55 o -5 4 0 233.44 253.92 44.18 o -4 4 0 1471.66 1340.85 48.56 o -3 4 0 7.21 33.43 31.04 o -2 4 0 9848.23 10228.53 392.82 o -1 4 0 4052.90 4015.53 128.75 o 0 4 0 5010.49 4588.19 295.71 o 1 4 0 1488.24 1465.84 48.62 o 2 4 0 805.87 801.57 44.58 o 3 4 0 3043.89 3283.08 148.85 o 4 4 0 1294.20 1007.33 55.32 o 5 4 0 738.44 797.19 57.71 o 6 4 0 282.18 152.43 61.69 o 7 4 0 718.27 645.55 84.77 o 8 4 0 105.59 62.09 84.38 o -8 5 0 110.75 -19.50 73.23 o -7 5 0 17.30 -64.48 64.48 o -6 5 0 535.34 666.65 60.50 o -5 5 0 313.80 368.94 50.15 o -4 5 0 264.97 206.96 42.98 o -3 5 0 1083.29 1076.98 54.53 o -2 5 0 1838.32 1820.84 92.73 o -1 5 0 1302.76 1266.05 44.99 o 0 5 0 2445.54 2263.10 79.80 o 1 5 0 3122.48 2999.08 235.81 o 2 5 0 2275.42 2072.37 111.44 o 3 5 0 59.87 7.96 41.39 o 5 5 0 865.50 755.00 68.85 o 6 5 0 141.14 82.78 65.67 o 7 5 0 65.99 -73.63 77.21 o 8 5 0 0.11 38.61 85.57 o -7 6 0 38.12 -70.84 70.84 o -6 6 0 313.37 245.56 65.27 o -5 6 0 14.88 70.84 56.91 o -4 6 0 1195.93 1212.30 64.08 o -3 6 0 1506.11 1439.16 69.25 o -2 6 0 57.72 20.30 42.98 o -1 6 0 948.69 1031.12 41.04 o 0 6 0 898.85 906.42 89.55 o 1 6 0 1765.06 1826.19 70.84 o 2 6 0 1896.71 1819.64 78.41 o 3 6 0 984.72 975.89 59.30 o 4 6 0 512.91 554.81 60.50 o 5 6 0 168.18 218.90 62.88 o 6 6 0 134.05 75.22 73.23 o 7 6 0 45.78 -24.68 82.39 o -6 7 0 2.98 -3.58 68.46 o -5 7 0 128.62 159.99 64.87 o -4 7 0 305.35 305.66 60.10 o -3 7 0 861.58 895.10 61.29 o -2 7 0 525.50 578.69 56.12 o -1 7 0 271.31 311.98 37.43 o 0 7 0 398.46 426.16 38.13 o 1 7 0 1776.88 1648.49 113.43 o 2 7 0 19.31 -50.15 52.93 o 3 7 0 636.92 440.98 65.27 o 4 7 0 22.18 73.23 60.10 o 5 7 0 154.83 157.21 73.63 o 6 7 0 33.83 -46.17 83.18 o -5 8 0 48.67 25.47 75.62 o -4 8 0 223.59 248.75 68.85 o -3 8 0 83.66 71.64 62.88 o -2 8 0 637.72 685.75 67.66 o -1 8 0 288.55 276.02 58.70 o 0 8 0 724.26 583.39 47.97 o 1 8 0 36.51 60.11 102.09 o 2 8 0 68.54 64.87 62.88 o 3 8 0 318.82 397.20 72.44 o 4 8 0 0.26 83.58 73.23 o 5 8 0 6.56 -84.77 84.77 o -3 9 0 15.81 -11.54 73.63 o -2 9 0 3.62 13.53 70.84 o -1 9 0 82.80 4.58 77.41 o 0 9 0 166.11 107.93 51.75 o 1 9 0 61.69 2.92 51.92 o 2 9 0 149.82 157.21 77.21 o 3 9 0 251.64 214.92 82.39 o -3 -9 1 174.58 200.19 86.37 o -2 -9 1 31.75 -80.00 80.00 o -1 -9 1 315.13 384.20 55.30 o 0 -9 1 24.11 76.34 51.88 o 1 -9 1 1.51 -59.30 59.30 o 2 -9 1 39.32 91.94 73.63 o 3 -9 1 94.86 33.03 77.61 o -5 -8 1 0.37 -73.63 87.96 o -4 -8 1 174.71 316.81 80.40 o -3 -8 1 132.22 91.14 72.83 o -2 -8 1 192.87 215.71 66.86 o -1 -8 1 295.86 250.27 46.86 o 0 -8 1 17.40 -17.98 55.52 o 1 -8 1 139.43 185.06 43.73 o 2 -8 1 801.70 728.73 72.04 o 3 -8 1 51.04 13.93 63.68 o 4 -8 1 75.14 -64.08 69.65 o 5 -8 1 421.67 482.77 81.19 o -6 -7 1 13.34 -11.54 86.37 o -5 -7 1 16.33 54.13 73.23 o -4 -7 1 186.89 144.47 71.64 o -3 -7 1 84.88 -18.71 61.69 o -2 -7 1 224.05 245.96 57.31 o -1 -7 1 27.59 68.37 37.00 o 0 -7 1 3162.51 2916.40 225.86 o 1 -7 1 33.94 120.89 41.59 o 2 -7 1 313.33 461.28 54.53 o 3 -7 1 535.74 481.18 61.69 o 5 -7 1 22.73 -38.21 66.86 o 6 -7 1 11.01 16.32 69.25 o -7 -6 1 1.48 -45.77 86.37 o -6 -6 1 48.08 -13.53 79.60 o -5 -6 1 496.24 581.47 74.03 o -4 -6 1 7.83 111.04 54.53 o -3 -6 1 2079.81 2105.80 89.95 o -2 -6 1 442.41 481.18 51.74 o -1 -6 1 296.58 295.75 33.06 o 0 -6 1 191.41 182.92 31.65 o 1 -6 1 444.09 384.96 33.19 o 2 -6 1 157.45 162.78 45.37 o 3 -6 1 292.63 330.34 48.56 o 4 -6 1 66.31 40.60 50.55 o 5 -6 1 1749.03 1692.68 76.42 o 6 -6 1 2.83 -24.68 62.09 o 7 -6 1 107.64 23.88 73.23 o -7 -5 1 85.48 89.55 80.79 o -6 -5 1 602.17 561.57 82.78 o -5 -5 1 325.91 247.95 64.08 o -4 -5 1 4.42 74.82 48.95 o -3 -5 1 246.87 197.80 44.97 o -2 -5 1 911.95 952.41 48.56 o -1 -5 1 2296.59 2191.88 64.31 o 0 -5 1 5549.68 5954.08 307.65 o 1 -5 1 266.47 248.82 27.86 o 2 -5 1 2842.46 2868.76 122.98 o 3 -5 1 4701.40 4468.31 175.12 o 4 -5 1 243.89 206.16 45.37 o 5 -5 1 166.95 102.68 51.34 o 6 -5 1 313.37 286.16 59.70 o 7 -5 1 347.85 324.37 68.06 o 8 -5 1 2.27 37.81 70.45 o -8 -4 1 267.26 493.91 97.11 o -7 -4 1 141.27 301.68 78.01 o -6 -4 1 1983.61 2028.19 124.97 o -5 -4 1 157.11 131.74 58.11 o -4 -4 1 16.89 80.40 42.98 o -3 -4 1 110.32 155.22 36.62 o -2 -4 1 8164.36 8046.71 394.02 o -1 -4 1 220.46 197.56 23.48 o 0 -4 1 431.65 434.96 24.08 o 1 -4 1 1646.03 1495.04 67.46 o 2 -4 1 3733.62 3537.00 142.08 o 3 -4 1 1339.50 1277.97 43.78 o 4 -4 1 110.50 106.66 36.62 o 5 -4 1 325.22 239.20 46.57 o 6 -4 1 1682.30 1537.06 99.10 o 7 -4 1 12.34 -3.18 57.31 o 8 -4 1 77.05 152.83 64.48 o -8 -3 1 69.02 12.34 96.71 o -7 -3 1 775.30 740.67 89.95 o -6 -3 1 182.57 226.06 67.66 o -5 -3 1 1076.70 935.69 68.06 o -4 -3 1 693.48 738.28 48.95 o -3 -3 1 247.33 203.77 34.23 o -2 -3 1 1817.31 1822.43 76.81 o -1 -3 1 154.72 163.98 16.74 o 0 -3 1 5.48 30.56 14.21 o 1 -3 1 3050.56 2868.97 82.03 o 2 -3 1 463.41 455.31 27.86 o 3 -3 1 7498.24 7834.18 325.56 o 4 -3 1 529.09 547.25 37.01 o 5 -3 1 568.12 602.57 42.59 o 6 -3 1 172.25 241.19 46.57 o 7 -3 1 16.04 -50.94 52.54 o 8 -3 1 183.16 138.90 61.69 o 9 -3 1 48.79 11.94 68.85 o -9 -2 1 15.80 -96.32 128.55 o -8 -2 1 122.25 91.94 109.05 o -7 -2 1 2.34 -15.12 87.56 o -6 -2 1 4.10 24.28 70.45 o -5 -2 1 1553.42 1652.09 96.32 o -4 -2 1 4449.67 4220.76 202.98 o -3 -2 1 18923.65 18168.57 573.91 o -2 -2 1 3020.86 3268.75 130.54 o -1 -2 1 2252.70 2107.50 199.99 o 0 -2 1 262.65 283.60 17.91 o 1 -2 1 33527.80 33629.07 753.01 o 2 -2 1 6106.77 6185.27 232.03 o 3 -2 1 4323.44 4584.53 158.80 o 4 -2 1 9741.14 10308.92 364.57 o 5 -2 1 5544.27 5719.62 226.06 o 6 -2 1 380.91 398.00 45.37 o 7 -2 1 69.97 -50.15 52.14 o 8 -2 1 15.70 -8.76 57.31 o 9 -2 1 161.57 109.85 69.65 o -9 -1 1 245.28 464.06 141.69 o -8 -1 1 1736.75 2092.27 156.01 o -7 -1 1 960.28 1134.69 120.99 o -6 -1 1 836.82 1133.89 105.87 o -5 -1 1 1621.03 1589.60 100.30 o -4 -1 1 1975.39 2461.21 121.39 o -2 -1 1 12.06 -16.72 25.47 o -1 -1 1 8792.60 9346.56 251.14 o 0 -1 1 21922.78 21556.21 877.18 o 1 -1 1 9677.12 10006.05 170.14 o 2 -1 1 1801.04 1986.01 74.82 o 3 -1 1 9736.25 10417.18 303.67 o 4 -1 1 2531.51 2253.46 100.69 o 5 -1 1 2831.26 2723.89 111.84 o 6 -1 1 1302.58 1286.72 66.86 o 7 -1 1 766.79 691.32 60.10 o 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o 9 1 1 30.54 336.71 125.77 o -9 2 1 0.27 2.39 73.23 o -8 2 1 196.37 192.23 62.88 o -7 2 1 1118.09 1103.65 63.68 o -6 2 1 207.56 210.54 46.17 o -5 2 1 14363.03 15258.01 520.98 o -4 2 1 2393.77 2183.81 91.14 o -3 2 1 137.03 134.13 23.08 o -2 2 1 2021.94 2074.36 86.76 o -1 2 1 7483.51 7672.65 152.89 o 0 2 1 305.16 320.42 11.40 o 1 2 1 12260.08 12124.98 270.24 o 2 2 1 19.85 18.31 17.51 o 3 2 1 14667.49 12758.59 419.89 o 4 2 1 11732.25 9555.51 467.25 o 5 2 1 23.27 43.38 37.81 o 6 2 1 181.51 171.54 52.14 o 7 2 1 530.97 353.82 75.62 o 8 2 1 7.92 36.22 82.39 o 9 2 1 104.53 74.43 107.86 o -9 3 1 481.55 480.38 76.81 o -8 3 1 2.87 26.27 58.11 o -7 3 1 21.54 -9.55 54.13 o -6 3 1 7.37 59.30 44.97 o -5 3 1 206.37 239.99 40.20 o -4 3 1 30.29 68.06 31.44 o -3 3 1 3606.39 3740.77 146.46 o -2 3 1 3087.76 3673.12 135.32 o -1 3 1 24014.14 24953.35 658.68 o 0 3 1 2761.95 2893.83 83.43 o 1 3 1 4162.61 3920.01 195.22 o 2 3 1 140.00 117.01 23.08 o 3 3 1 598.28 541.28 33.83 o 5 3 1 422.06 300.89 48.16 o 6 3 1 139.60 85.97 53.73 o 7 3 1 685.66 639.18 76.02 o 8 3 1 14.14 -70.05 76.02 o 9 3 1 0.80 89.95 89.15 o -8 4 1 299.02 305.66 64.08 o -7 4 1 127.54 212.93 59.70 o -6 4 1 1510.35 1597.56 82.78 o -5 4 1 541.72 618.89 48.95 o -4 4 1 41.60 1.59 37.81 o -3 4 1 603.15 663.06 39.80 o -2 4 1 12695.50 13439.17 416.70 o -1 4 1 187.00 193.01 19.41 o 0 4 1 2757.54 2817.10 96.12 o 1 4 1 1669.73 1517.95 79.20 o 2 4 1 3316.29 2953.93 119.00 o 3 4 1 1039.75 1088.92 55.72 o 4 4 1 613.27 753.01 43.38 o 5 4 1 88.88 105.47 45.77 o 6 4 1 3620.17 3274.72 111.04 o 7 4 1 332.57 267.06 71.24 o 8 4 1 8.04 86.37 72.83 o -8 5 1 0.04 115.02 66.47 o -7 5 1 1600.03 1613.48 81.99 o -6 5 1 507.34 476.00 60.89 o -5 5 1 121.79 109.45 50.15 o -4 5 1 237.30 237.21 44.58 o -3 5 1 1213.24 1096.88 48.16 o -2 5 1 320.03 302.88 37.01 o -1 5 1 69.22 44.44 23.50 o 0 5 1 2059.66 2330.52 173.73 o 1 5 1 11132.45 10312.36 325.92 o 2 5 1 4625.27 4050.42 175.52 o 3 5 1 46.52 88.36 37.81 o 4 5 1 1133.79 1072.60 65.67 o 5 5 1 131.13 47.36 52.54 o 6 5 1 510.26 345.06 69.25 o 8 5 1 49.41 45.77 80.00 o -7 6 1 315.93 304.87 73.63 o -6 6 1 188.37 214.52 64.08 o -5 6 1 986.33 1043.15 66.07 o -4 6 1 352.82 317.60 52.14 o -3 6 1 1662.99 1631.39 68.06 o -2 6 1 1199.38 1207.52 74.43 o -1 6 1 678.06 725.50 36.43 o 0 6 1 1.48 20.45 28.14 o 1 6 1 69.53 58.04 29.10 o 2 6 1 1364.00 1361.15 77.61 o 3 6 1 962.46 911.02 57.31 o 4 6 1 46.16 15.52 51.34 o 5 6 1 764.37 901.07 68.85 o 6 6 1 97.69 165.17 69.65 o 7 6 1 12.45 -50.55 77.61 o -6 7 1 2.38 -70.45 70.45 o -5 7 1 62.34 36.62 62.49 o -4 7 1 801.04 801.96 66.07 o -3 7 1 75.14 -13.53 52.54 o -2 7 1 302.63 397.60 51.74 o -1 7 1 0.56 51.24 59.90 o 0 7 1 1408.59 1330.02 46.00 o 1 7 1 23.93 23.81 34.47 o 2 7 1 3.79 -6.77 50.15 o 3 7 1 6.01 11.54 53.73 o 4 7 1 1564.08 1344.83 81.99 o 5 7 1 3.04 -68.46 68.46 o 6 7 1 0.65 -11.14 75.22 o -5 8 1 446.16 547.64 78.01 o -4 8 1 112.02 251.93 65.67 o -3 8 1 110.63 45.77 63.28 o -2 8 1 636.84 645.55 66.86 o -1 8 1 1139.95 1223.03 51.49 o 0 8 1 93.09 124.16 40.93 o 1 8 1 196.74 184.15 46.57 o 2 8 1 85.63 66.86 60.50 o 3 8 1 46.01 28.66 64.87 o 4 8 1 381.94 367.35 76.02 o 5 8 1 218.35 186.66 81.99 o -3 9 1 0.86 -0.40 72.04 o -2 9 1 18.46 -67.66 69.65 o -1 9 1 1.58 -15.27 48.40 o 0 9 1 94.54 96.53 49.38 o 1 9 1 347.26 344.78 52.16 o 2 9 1 21.91 38.61 71.24 o 3 9 1 113.48 104.67 76.81 o -2 -9 2 232.80 158.00 87.56 o -1 -9 2 10.21 10.31 119.40 o 0 -9 2 85.72 -8.76 56.71 o 1 -9 2 79.29 28.58 69.45 o 2 -9 2 80.71 24.28 77.61 o 3 -9 2 1.79 14.73 77.61 o -4 -8 2 16.91 80.79 82.39 o -3 -8 2 342.21 414.71 80.40 o -2 -8 2 70.96 68.46 70.84 o -1 -8 2 300.91 305.74 144.67 o 0 -8 2 41.99 -11.80 46.57 o 1 -8 2 21.54 -43.62 83.18 o 2 -8 2 32.78 84.38 66.47 o 4 -8 2 147.25 181.09 74.43 o 5 -8 2 116.09 167.16 78.41 o -6 -7 2 93.43 163.18 95.12 o -5 -7 2 6.96 -70.45 81.19 o -4 -7 2 0.02 -63.68 70.84 o -3 -7 2 851.04 737.09 76.42 o -2 -7 2 92.75 156.41 59.70 o -1 -7 2 733.26 715.05 46.56 o 0 -7 2 18.66 36.25 39.40 o 1 -7 2 1652.58 1621.15 90.35 o 2 -7 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