#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230887.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_2230887_Fobs loop_ _publ_author_name 'Liu, Qi' 'Liu, Jianlan' _publ_section_title ; Bis(4-amino-1-hexylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II) ; _journal_coeditor_code TK2752 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m916 _journal_volume 67 _journal_year 2011 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.902 _cell_angle_gamma 90.000 _cell_length_a 13.3648 _cell_length_b 10.0768 _cell_length_c 13.8550 _exptl_crystal_F_000 734.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file tk2752Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C6-Cumnt in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.99 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 10218.69 10573.33 88.70 o 4 0 0 11057.38 10878.19 62.11 o 6 0 0 5.69 16.77 8.31 o 8 0 0 2439.05 2314.11 35.13 o 10 0 0 51.50 61.14 32.66 o 12 0 0 23.72 0.00 37.20 o 14 0 0 4.38 0.00 40.21 o 3 1 0 26969.60 27930.25 200.06 o 5 1 0 2888.17 2696.67 15.25 o 7 1 0 137.43 164.14 15.43 o 9 1 0 5.33 13.95 13.83 o 11 1 0 191.89 153.04 26.94 o 13 1 0 112.84 135.75 26.93 o 15 1 0 1.87 20.28 29.58 o 0 2 0 36837.49 36220.06 509.10 o 2 2 0 1511.46 1591.72 32.41 o 4 2 0 163.60 179.72 7.50 o 6 2 0 713.76 704.25 9.97 o 8 2 0 552.12 592.23 21.62 o 10 2 0 327.88 345.54 22.12 o 12 2 0 348.01 336.54 24.51 o 14 2 0 86.03 88.67 27.97 o 1 3 0 8648.97 9262.49 57.79 o 3 3 0 1047.14 1061.63 16.63 o 5 3 0 1860.55 1966.04 24.25 o 7 3 0 881.53 821.39 14.74 o 9 3 0 675.46 705.19 25.32 o 11 3 0 321.65 299.16 22.17 o 13 3 0 215.75 246.16 31.24 o 0 4 0 1236.40 1036.60 24.19 o 2 4 0 1641.22 1662.68 31.08 o 4 4 0 836.21 780.48 19.05 o 6 4 0 1898.46 2065.32 36.23 o 8 4 0 491.33 450.28 28.28 o 10 4 0 137.97 133.70 18.73 o 12 4 0 286.77 310.60 20.14 o 14 4 0 92.85 62.13 31.00 o 1 5 0 2837.99 2449.83 39.75 o 3 5 0 1674.83 1635.74 34.56 o 5 5 0 679.98 759.67 21.49 o 7 5 0 978.76 956.09 42.83 o 9 5 0 337.09 351.29 27.13 o 11 5 0 8.36 29.67 17.20 o 13 5 0 0.67 0.00 43.27 o 0 6 0 16696.31 16346.06 151.63 o 2 6 0 3157.50 3059.98 49.13 o 4 6 0 955.29 903.67 21.40 o 6 6 0 586.94 587.00 22.02 o 8 6 0 182.06 145.82 22.64 o 10 6 0 0.53 1.32 19.31 o 12 6 0 2.55 0.00 44.27 o 1 7 0 891.26 895.31 31.24 o 3 7 0 4513.89 4566.32 65.28 o 5 7 0 1705.04 1759.29 41.15 o 7 7 0 22.10 6.29 18.07 o 9 7 0 6.91 32.07 19.18 o 11 7 0 15.68 22.76 39.77 o 0 8 0 2886.91 2921.23 78.89 o 2 8 0 20.17 29.00 17.25 o 4 8 0 75.18 66.87 19.25 o 6 8 0 359.78 412.34 26.27 o 8 8 0 850.90 797.11 30.29 o 10 8 0 112.99 104.66 47.37 o 1 9 0 1544.25 1491.17 44.41 o 3 9 0 149.56 112.61 20.64 o 5 9 0 721.27 685.20 47.53 o 7 9 0 169.51 171.97 21.34 o 9 9 0 97.77 170.57 49.14 o 0 10 0 113.03 118.37 29.60 o 2 10 0 136.28 123.20 23.67 o 4 10 0 76.95 80.25 20.90 o 6 10 0 232.06 236.98 22.33 o 8 10 0 431.47 339.29 54.16 o 1 11 0 23.35 42.42 20.63 o 3 11 0 295.26 316.41 31.15 o 5 11 0 235.20 243.95 30.36 o 7 11 0 38.97 62.94 39.41 o 0 12 0 778.02 743.39 60.85 o 2 12 0 502.09 478.81 37.53 o -14 0 1 16.60 28.65 33.06 o -12 0 1 125.02 158.85 39.24 o -10 0 1 1.33 10.31 32.84 o -8 0 1 221.64 227.78 20.29 o -6 0 1 6567.17 6659.75 73.65 o -4 0 1 68636.61 69396.03 338.30 o -2 0 1 8714.98 9786.47 207.20 o 2 0 1 11467.20 10527.67 66.85 o 4 0 1 8310.82 8770.91 35.43 o 6 0 1 1576.22 1611.52 29.01 o 8 0 1 1119.70 1055.74 50.44 o 10 0 1 493.84 501.65 45.15 o 12 0 1 158.19 184.81 37.65 o 14 0 1 3.43 6.30 41.37 o -15 1 1 38.71 41.48 30.66 o -13 1 1 57.72 72.26 28.84 o -11 1 1 45.48 48.25 16.34 o -9 1 1 59.76 48.67 16.20 o -7 1 1 422.50 438.79 11.88 o -5 1 1 2113.61 1967.08 13.49 o -3 1 1 64983.05 65308.14 387.65 o 1 1 1 1240.09 1502.60 21.10 o 3 1 1 8628.73 9225.35 33.51 o 5 1 1 733.95 724.58 11.16 o 7 1 1 3561.06 3580.50 31.94 o 9 1 1 198.34 217.83 13.49 o 11 1 1 157.19 163.57 27.26 o 13 1 1 69.47 62.77 28.07 o -14 2 1 34.81 39.09 28.53 o -12 2 1 79.80 94.12 19.68 o -10 2 1 250.91 265.34 20.95 o -8 2 1 482.54 490.05 14.56 o -6 2 1 927.03 1000.67 17.14 o -4 2 1 660.71 643.94 10.64 o -2 2 1 4429.54 4812.66 49.81 o 0 2 1 4790.49 5324.67 27.30 o 2 2 1 7605.90 7723.38 33.30 o 4 2 1 1929.23 1951.87 17.89 o 6 2 1 26.30 16.41 9.21 o 8 2 1 633.16 638.04 25.32 o 10 2 1 1663.83 1716.45 31.32 o 12 2 1 180.27 170.72 26.57 o 14 2 1 0.65 0.00 26.83 o -15 3 1 110.32 104.90 40.77 o -13 3 1 181.45 218.20 23.76 o -11 3 1 51.36 59.74 18.53 o -9 3 1 165.03 195.81 13.32 o -7 3 1 1567.00 1530.16 25.59 o -5 3 1 144.99 127.50 9.89 o -3 3 1 1334.98 1660.78 33.20 o -1 3 1 7920.59 8375.71 57.14 o 1 3 1 5034.88 5301.27 43.10 o 3 3 1 1479.28 1596.41 25.90 o 5 3 1 798.51 840.05 27.32 o 7 3 1 2543.78 2546.66 46.33 o 9 3 1 2474.01 2511.12 34.92 o 11 3 1 276.53 228.99 18.06 o 13 3 1 79.90 95.36 26.68 o -14 4 1 2.00 0.00 26.33 o -12 4 1 91.00 115.19 21.01 o -10 4 1 1214.34 1245.74 31.71 o -8 4 1 646.21 686.30 26.74 o -6 4 1 127.17 127.73 11.78 o -4 4 1 41.73 70.84 9.14 o -2 4 1 243.32 245.06 12.47 o 0 4 1 554.64 493.91 17.41 o 2 4 1 1151.08 1112.31 20.74 o 4 4 1 3045.67 3059.49 29.53 o 6 4 1 1342.21 1326.59 16.48 o 8 4 1 360.98 356.03 30.41 o 10 4 1 605.32 634.18 26.50 o 12 4 1 166.48 133.38 22.03 o 14 4 1 15.59 0.00 47.34 o -13 5 1 64.74 66.02 25.23 o -11 5 1 60.50 53.26 17.79 o -9 5 1 60.63 77.02 20.21 o -7 5 1 789.32 753.56 28.43 o -5 5 1 1606.26 1678.08 34.56 o -3 5 1 5628.59 5118.89 58.81 o -1 5 1 306.43 266.24 20.42 o 1 5 1 2026.12 1939.28 35.19 o 3 5 1 1977.32 2080.66 32.23 o 5 5 1 964.06 971.74 22.96 o 7 5 1 71.05 49.28 14.41 o 9 5 1 27.83 42.68 20.95 o 11 5 1 2.57 0.00 17.73 o 13 5 1 61.19 91.02 50.88 o -12 6 1 35.82 19.76 45.21 o -10 6 1 258.07 242.92 24.13 o -8 6 1 298.25 271.43 22.99 o -6 6 1 1315.65 1391.68 35.03 o -4 6 1 5357.17 4985.90 66.31 o -2 6 1 4136.38 3987.82 55.55 o 0 6 1 4289.52 4343.61 56.38 o 2 6 1 2887.02 2941.40 47.36 o 4 6 1 890.60 885.47 19.77 o 6 6 1 13.38 24.41 22.32 o 8 6 1 206.85 245.57 26.43 o 10 6 1 1.96 12.63 22.43 o 12 6 1 0.94 0.31 34.70 o -11 7 1 30.42 23.12 42.22 o -9 7 1 172.08 168.03 22.51 o -7 7 1 647.77 564.88 45.52 o -5 7 1 647.74 669.39 31.80 o -3 7 1 3915.13 4030.84 61.91 o -1 7 1 4046.77 4152.80 61.60 o 1 7 1 2182.37 2220.58 45.36 o 3 7 1 15.00 18.66 10.09 o 5 7 1 179.62 173.56 16.87 o 7 7 1 418.95 424.58 25.90 o 9 7 1 0.97 0.00 21.02 o 11 7 1 194.69 241.81 50.65 o -12 8 1 89.58 115.82 50.98 o -10 8 1 90.03 80.54 43.89 o -8 8 1 91.59 89.64 17.37 o -6 8 1 482.83 437.42 22.24 o -4 8 1 286.21 300.36 30.85 o -2 8 1 331.22 265.49 23.17 o 0 8 1 48.42 68.52 17.27 o 2 8 1 2255.46 2235.37 49.69 o 4 8 1 1456.33 1360.36 41.66 o 6 8 1 14.59 19.66 17.30 o 8 8 1 5.98 2.36 17.08 o 10 8 1 198.90 261.74 45.78 o -9 9 1 278.96 270.67 33.22 o -7 9 1 3.85 0.00 22.44 o -5 9 1 462.20 374.95 28.24 o -3 9 1 24.50 11.50 18.08 o -1 9 1 1.18 0.00 16.88 o 1 9 1 13.93 17.81 16.40 o 3 9 1 2.96 14.73 18.80 o 5 9 1 1148.34 1116.98 39.63 o 7 9 1 1430.82 1440.36 39.46 o 9 9 1 162.67 208.27 51.06 o -8 10 1 60.82 53.33 26.24 o -6 10 1 22.64 10.93 22.27 o -4 10 1 29.35 18.23 16.16 o -2 10 1 646.04 576.40 34.51 o 0 10 1 68.39 66.43 20.11 o 2 10 1 669.46 645.82 35.40 o 4 10 1 885.78 898.89 41.50 o 6 10 1 73.09 100.83 32.11 o 8 10 1 41.25 36.68 39.72 o -7 11 1 119.62 105.38 28.09 o -5 11 1 90.30 132.02 26.35 o -3 11 1 112.38 103.81 24.82 o -1 11 1 131.23 113.77 23.42 o 1 11 1 278.24 244.32 28.16 o 3 11 1 81.02 94.44 23.06 o 5 11 1 37.23 27.87 32.02 o -4 12 1 388.25 408.38 55.11 o -2 12 1 778.67 768.39 43.86 o 0 12 1 696.29 706.31 43.77 o 2 12 1 146.51 121.37 27.61 o -14 0 2 17.64 0.00 41.39 o -12 0 2 15.07 0.00 31.62 o -10 0 2 57.63 58.13 13.48 o -8 0 2 5025.67 4963.73 45.60 o -6 0 2 23069.61 24499.58 146.87 o -4 0 2 12736.75 13328.35 54.51 o -2 0 2 4764.16 4544.72 43.40 o 0 0 2 485.84 476.77 9.20 o 2 0 2 1022.25 1015.21 16.78 o 4 0 2 214.69 268.61 21.50 o 6 0 2 2218.13 2051.25 27.98 o 8 0 2 628.43 580.96 18.86 o 10 0 2 31.53 4.14 28.53 o 12 0 2 146.87 136.29 40.80 o 14 0 2 126.16 131.38 47.42 o -15 1 2 9.38 10.76 27.32 o -13 1 2 3.10 2.97 18.84 o -11 1 2 28.66 34.81 18.10 o -9 1 2 1026.23 997.91 21.30 o -7 1 2 6054.18 6157.25 33.88 o -5 1 2 7118.76 7135.18 34.04 o -3 1 2 13092.11 13433.12 102.08 o -1 1 2 131.93 130.92 4.53 o 1 1 2 1644.52 1907.14 31.64 o 3 1 2 2707.42 2482.91 29.77 o 5 1 2 825.66 800.90 16.30 o 7 1 2 5.77 4.37 7.01 o 9 1 2 1118.17 1083.08 48.56 o 11 1 2 169.56 183.08 26.03 o 13 1 2 10.04 0.00 27.33 o -14 2 2 28.63 22.37 20.22 o -12 2 2 24.65 36.56 17.73 o -10 2 2 189.24 182.42 13.42 o -8 2 2 525.54 509.25 15.13 o -6 2 2 562.26 535.82 11.10 o -4 2 2 40.29 26.98 5.66 o -2 2 2 3475.78 3788.18 30.29 o 0 2 2 792.73 786.65 9.52 o 2 2 2 18.46 8.87 4.92 o 4 2 2 4122.34 4333.85 47.18 o 6 2 2 10439.27 10304.46 61.19 o 8 2 2 220.37 213.28 14.35 o 10 2 2 20.57 38.72 13.27 o 12 2 2 41.62 36.72 26.32 o 14 2 2 40.13 48.70 28.88 o -15 3 2 0.45 14.91 28.97 o -13 3 2 83.73 91.72 21.38 o -11 3 2 705.12 709.19 28.41 o -9 3 2 154.28 156.39 11.70 o -7 3 2 2117.89 2138.43 26.80 o -5 3 2 3474.81 3418.47 30.20 o -3 3 2 10186.79 10202.67 67.54 o -1 3 2 1945.19 2037.33 16.16 o 1 3 2 146.27 178.30 8.86 o 3 3 2 4305.07 4215.59 22.86 o 5 3 2 7643.93 7610.76 95.42 o 7 3 2 3623.34 3589.33 79.25 o 9 3 2 1026.21 1049.42 24.67 o 11 3 2 53.05 55.09 19.73 o 13 3 2 0.90 7.75 23.99 o -14 4 2 106.16 88.24 22.94 o -12 4 2 48.51 75.44 20.12 o -10 4 2 14.86 32.33 16.10 o -8 4 2 297.64 323.46 20.87 o -6 4 2 741.93 663.29 21.26 o -4 4 2 2046.55 2111.32 44.80 o -2 4 2 21.58 32.33 7.79 o 0 4 2 7174.16 7501.10 42.94 o 2 4 2 6088.08 6308.48 40.98 o 4 4 2 955.09 884.09 16.82 o 6 4 2 2377.87 2341.27 83.22 o 8 4 2 733.81 706.73 35.51 o 10 4 2 388.87 401.50 24.34 o 12 4 2 6.16 17.37 19.79 o -13 5 2 89.83 102.43 27.74 o -11 5 2 369.25 371.25 50.73 o -9 5 2 286.36 337.57 23.77 o -7 5 2 194.29 160.81 17.02 o -5 5 2 540.76 517.68 28.66 o -3 5 2 6888.58 6714.78 62.22 o -1 5 2 1913.88 1962.26 28.66 o 1 5 2 756.37 747.18 18.64 o 3 5 2 760.11 780.31 20.39 o 5 5 2 5.90 3.31 8.23 o 7 5 2 8.00 7.78 25.22 o 9 5 2 223.06 201.06 33.00 o 11 5 2 86.87 78.02 25.52 o 13 5 2 15.77 29.57 41.13 o -12 6 2 10.72 0.00 46.31 o -10 6 2 132.32 131.72 42.85 o -8 6 2 1582.69 1691.56 40.22 o -6 6 2 4473.49 4350.15 74.25 o -4 6 2 1832.13 1786.26 49.78 o -2 6 2 2657.59 2603.78 60.01 o 0 6 2 2158.84 2188.26 66.38 o 2 6 2 229.16 250.05 9.63 o 4 6 2 84.56 82.01 6.61 o 6 6 2 41.68 37.53 24.29 o 8 6 2 328.24 404.61 39.49 o 10 6 2 6.09 14.03 24.48 o 12 6 2 119.16 78.70 47.67 o -13 7 2 34.88 52.58 46.37 o -11 7 2 130.31 135.59 46.12 o -9 7 2 343.53 393.80 49.10 o -7 7 2 704.71 671.96 28.28 o -5 7 2 1078.22 1023.51 35.45 o -3 7 2 3532.56 3520.01 44.66 o -1 7 2 1266.23 1277.96 36.34 o 1 7 2 567.45 570.92 30.70 o 3 7 2 253.39 250.36 20.62 o 5 7 2 139.15 162.24 16.78 o 7 7 2 210.81 201.49 21.31 o 9 7 2 23.33 48.58 23.20 o 11 7 2 92.94 139.75 49.72 o -12 8 2 47.16 90.62 51.84 o -10 8 2 88.07 70.64 41.22 o -8 8 2 40.91 33.65 24.52 o -6 8 2 28.10 38.27 13.65 o -4 8 2 100.61 107.42 20.10 o -2 8 2 901.23 928.07 34.32 o 0 8 2 342.11 357.08 39.10 o 2 8 2 196.64 212.99 21.33 o 4 8 2 1115.11 1102.65 30.81 o 6 8 2 970.60 1066.21 36.54 o 8 8 2 26.29 33.26 22.73 o 10 8 2 7.66 31.73 36.65 o -11 9 2 42.48 9.99 30.35 o -9 9 2 1.99 3.59 25.26 o -7 9 2 25.38 40.25 23.36 o -5 9 2 268.46 247.44 25.32 o -3 9 2 106.13 92.98 16.29 o -1 9 2 92.32 102.17 19.53 o 1 9 2 2021.99 1990.38 51.20 o 3 9 2 1747.69 1846.89 49.31 o 5 9 2 184.53 179.59 20.08 o 7 9 2 225.11 225.22 39.92 o 9 9 2 482.82 521.18 64.43 o -8 10 2 1.40 0.00 25.63 o -6 10 2 47.71 33.47 22.94 o -4 10 2 87.19 87.56 21.00 o -2 10 2 55.56 38.98 18.23 o 0 10 2 322.93 319.29 27.94 o 2 10 2 379.66 378.70 31.30 o 4 10 2 665.63 684.38 36.55 o 6 10 2 789.95 754.39 57.20 o 8 10 2 110.98 113.30 46.95 o -7 11 2 2.68 9.60 24.83 o -5 11 2 26.49 34.69 32.47 o -3 11 2 456.12 498.16 61.28 o -1 11 2 294.13 226.28 27.31 o 1 11 2 59.42 62.23 21.55 o 3 11 2 34.81 48.58 29.00 o 5 11 2 22.22 17.23 22.64 o -4 12 2 308.39 305.37 45.69 o -2 12 2 229.46 239.40 31.83 o 0 12 2 141.74 116.39 25.93 o 2 12 2 1.29 0.00 38.33 o -16 0 3 6.15 0.00 44.04 o -14 0 3 0.91 0.00 39.27 o -12 0 3 358.49 331.76 46.40 o -10 0 3 3500.00 3433.78 44.50 o -8 0 3 7234.76 6983.59 74.94 o -6 0 3 1773.17 1903.65 40.73 o -4 0 3 6.53 6.69 8.81 o -2 0 3 1440.83 1410.77 31.38 o 0 0 3 1644.26 1586.97 38.25 o 2 0 3 2581.71 2817.09 52.60 o 4 0 3 2798.73 2715.18 45.17 o 6 0 3 610.95 546.17 38.78 o 8 0 3 619.46 613.28 32.06 o 10 0 3 201.07 171.67 38.02 o 12 0 3 1.06 14.61 34.78 o -15 1 3 0.51 17.27 27.17 o -13 1 3 22.43 29.46 20.55 o -11 1 3 712.61 683.83 22.21 o -9 1 3 2484.84 2552.80 34.00 o -7 1 3 4584.64 4483.48 40.47 o -5 1 3 1171.99 1104.67 12.39 o -3 1 3 78.18 76.58 9.15 o -1 1 3 2256.27 2274.49 18.62 o 1 1 3 791.47 774.53 12.38 o 3 1 3 1375.22 1333.81 21.57 o 5 1 3 51.92 37.62 7.66 o 7 1 3 399.40 400.83 13.63 o 9 1 3 5.09 3.62 17.18 o 11 1 3 134.71 175.99 27.57 o 13 1 3 131.20 120.64 31.11 o -14 2 3 57.45 46.43 20.38 o -12 2 3 197.81 217.48 22.05 o -10 2 3 44.53 39.62 12.58 o -8 2 3 43.75 29.28 8.09 o -6 2 3 1766.50 1811.15 43.80 o -4 2 3 1833.04 1948.50 29.26 o -2 2 3 35.93 79.40 8.68 o 0 2 3 1240.19 1333.56 9.42 o 2 2 3 11880.95 12506.28 51.61 o 4 2 3 6270.16 6400.14 52.14 o 6 2 3 1554.92 1480.71 31.95 o 8 2 3 93.05 100.03 11.95 o 10 2 3 116.86 134.79 19.87 o 12 2 3 0.61 0.00 24.24 o -15 3 3 62.54 59.88 23.74 o -13 3 3 53.22 67.46 19.86 o -11 3 3 7.89 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