#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013618.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_2013618_Fobs loop_ _publ_author_name 'Goreshnik, Evgeny' 'Schollmeier, Dieter' 'Mys'kiv, Marian' _publ_section_title ; Influence of Cl/Br substitution on the stereochemical peculiarities of copper(I) \p-complexes with the 1-allyl-2-aminopyridinium cation ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m478 _journal_page_last m481 _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 78.096 _cell_angle_beta 74.172 _cell_angle_gamma 73.642 _cell_length_a 6.8847 _cell_length_b 8.6835 _cell_length_c 9.6042 _exptl_crystal_F_000 311.60 _reflns_d_resolution_high 0.8029 _[local]_cod_data_source_file gg1181IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1897 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.33 _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 2029.63 1796.81 137.47 o 2 0 0 84.08 88.64 7.04 o 3 0 0 58.35 69.35 3.60 o 4 0 0 164.45 148.48 4.05 o 5 0 0 1.30 2.12 0.45 o 6 0 0 42.36 40.57 2.33 o 7 0 0 19.47 19.67 1.67 o 8 0 0 32.82 26.22 0.79 o -7 1 0 49.87 44.51 1.28 o -6 1 0 322.68 333.82 4.79 o -5 1 0 0.44 3.37 0.49 o -4 1 0 231.91 194.77 5.91 o -3 1 0 2546.93 2344.06 98.05 o -2 1 0 2155.25 1854.65 93.76 o -1 1 0 10133.65 9963.77 539.16 o 0 1 0 3668.80 3218.60 73.13 o 1 1 0 5999.68 5824.55 304.18 o 2 1 0 15.56 31.56 2.86 o 3 1 0 1240.35 1175.90 48.35 o 4 1 0 44.38 52.36 1.35 o 5 1 0 471.00 449.56 15.79 o 6 1 0 483.23 505.31 5.94 o 7 1 0 3.74 3.82 0.48 o 8 1 0 0.98 2.31 0.37 o -7 2 0 0.29 0.17 0.39 o -6 2 0 48.76 46.57 1.44 o -5 2 0 44.61 44.58 1.23 o -4 2 0 1329.36 1310.22 39.62 o -3 2 0 4101.62 3717.83 130.76 o -2 2 0 3115.71 2929.61 144.16 o -1 2 0 532.45 473.50 28.82 o 0 2 0 18.21 21.09 0.46 o 1 2 0 0.90 20.85 1.05 o 2 2 0 59.70 58.77 1.90 o 3 2 0 626.02 602.54 37.50 o 4 2 0 285.46 249.63 10.81 o 5 2 0 630.94 614.63 13.17 o 6 2 0 364.08 338.76 5.49 o 7 2 0 254.92 254.15 3.69 o 8 2 0 62.98 59.92 1.80 o -7 3 0 16.10 14.02 0.73 o -6 3 0 100.47 115.52 2.20 o -5 3 0 26.91 26.56 1.15 o -4 3 0 189.75 171.02 5.09 o -3 3 0 911.52 829.79 28.55 o -2 3 0 1267.89 1098.39 57.79 o -1 3 0 240.24 235.84 12.82 o 0 3 0 2173.50 1925.34 68.91 o 1 3 0 197.80 227.30 2.45 o 2 3 0 8311.08 8104.63 256.51 o 3 3 0 3567.39 3249.80 91.66 o 4 3 0 1443.99 1357.98 36.36 o 5 3 0 80.09 80.67 1.53 o 6 3 0 18.70 17.63 0.83 o 7 3 0 5.89 4.23 0.53 o 8 3 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535.50 8.36 o 3 -4 1 323.32 321.00 6.49 o 4 -4 1 167.99 152.03 4.70 o 5 -4 1 408.75 369.58 7.98 o 6 -4 1 45.00 42.12 1.88 o -8 -3 1 33.00 34.78 1.08 o -7 -3 1 0.44 2.63 0.59 o -6 -3 1 444.65 441.63 7.57 o -5 -3 1 331.72 334.77 6.12 o -4 -3 1 323.27 318.33 5.44 o -3 -3 1 290.36 318.95 4.97 o -2 -3 1 14.28 12.10 0.56 o -1 -3 1 1787.57 1727.04 18.85 o 0 -3 1 1083.98 1007.61 11.69 o 1 -3 1 742.54 723.16 9.40 o 2 -3 1 7634.62 7488.49 78.31 o 3 -3 1 1710.49 1583.36 19.64 o 4 -3 1 53.68 46.56 1.83 o 5 -3 1 0.14 4.00 0.93 o 6 -3 1 23.78 23.08 1.51 o 7 -3 1 8.40 10.74 0.85 o -8 -2 1 15.80 14.66 0.71 o -7 -2 1 77.59 84.99 2.27 o -6 -2 1 1.70 4.37 0.85 o -5 -2 1 164.26 160.11 3.90 o -4 -2 1 3190.84 3122.60 34.07 o -3 -2 1 2974.31 2909.45 31.13 o -2 -2 1 192.92 207.87 3.21 o -1 -2 1 1957.08 2128.74 22.41 o 0 -2 1 494.79 522.39 6.25 o 1 -2 1 710.42 743.69 9.17 o 2 -2 1 4073.15 4590.67 48.65 o 3 -2 1 2553.76 2463.61 27.65 o 4 -2 1 55.39 48.59 1.54 o 5 -2 1 294.67 299.45 6.32 o 6 -2 1 17.74 15.72 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19.94 23.57 1.17 o 0 9 1 11.06 14.35 0.93 o 1 9 1 158.39 153.27 3.78 o 2 9 1 400.51 417.86 7.01 o 3 9 1 476.78 492.09 7.84 o 4 9 1 10.96 10.32 0.83 o 5 9 1 83.77 83.21 2.37 o 6 9 1 39.45 36.63 1.07 o 0 10 1 30.88 31.05 1.15 o 1 10 1 3.09 4.42 0.56 o 2 10 1 9.68 11.43 0.76 o 3 10 1 34.58 31.45 1.14 o 4 10 1 1.73 2.19 0.41 o -2 -10 2 343.78 314.58 4.76 o -1 -10 2 230.66 192.45 3.61 o -4 -9 2 200.08 212.21 3.92 o -3 -9 2 132.51 131.12 3.16 o -2 -9 2 148.76 143.22 3.53 o -1 -9 2 150.17 169.18 3.85 o 0 -9 2 15.70 17.57 1.05 o 1 -9 2 79.26 76.40 2.39 o 2 -9 2 67.25 47.59 1.58 o -5 -8 2 538.97 526.26 7.53 o -4 -8 2 619.11 591.37 8.76 o -3 -8 2 174.49 167.82 4.02 o -2 -8 2 2.30 2.68 0.75 o -1 -8 2 22.37 24.57 1.39 o 0 -8 2 11.56 18.26 1.19 o 1 -8 2 111.93 127.20 3.77 o 2 -8 2 20.02 17.35 1.10 o 3 -8 2 0.02 1.05 0.41 o -6 -7 2 191.94 195.38 3.77 o -5 -7 2 209.34 191.87 4.21 o -4 -7 2 429.02 394.82 6.94 o -3 -7 2 84.26 90.48 2.48 o -2 -7 2 124.21 125.14 3.60 o -1 -7 2 366.61 366.48 6.96 o 0 -7 2 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3.90 o 6 1 9 3.41 3.49 0.66 o -3 2 9 15.49 14.20 0.75 o -2 2 9 278.58 266.26 4.84 o -1 2 9 648.58 635.24 9.37 o 0 2 9 357.53 332.72 6.19 o 1 2 9 26.49 21.82 1.27 o 2 2 9 107.69 106.48 3.22 o 3 2 9 151.07 149.00 3.90 o 4 2 9 3.30 3.25 0.75 o 5 2 9 20.96 19.81 1.24 o 6 2 9 3.15 4.96 0.63 o 7 2 9 173.20 132.35 3.09 o -3 3 9 0.98 0.22 0.36 o -2 3 9 123.11 130.24 3.04 o -1 3 9 685.92 661.47 9.39 o 0 3 9 289.10 272.71 5.32 o 1 3 9 287.11 282.89 5.49 o 2 3 9 16.80 13.87 1.10 o 3 3 9 3.82 4.52 0.69 o 4 3 9 254.57 235.08 4.99 o 5 3 9 134.28 131.90 3.51 o 6 3 9 162.53 144.45 3.51 o 7 3 9 65.37 50.77 1.44 o -2 4 9 0.15 1.86 0.44 o -1 4 9 2.38 6.34 0.66 o 0 4 9 2.42 3.32 0.64 o 1 4 9 132.80 133.11 3.44 o 2 4 9 131.03 138.79 3.48 o 3 4 9 45.79 51.03 1.71 o 4 4 9 761.67 724.53 10.35 o 5 4 9 934.56 896.88 12.14 o 6 4 9 188.11 168.34 3.65 o 7 4 9 0.04 1.10 0.32 o -2 5 9 24.68 23.22 0.85 o -1 5 9 143.03 140.99 3.09 o 0 5 9 0.03 3.62 0.58 o 1 5 9 190.63 190.35 4.07 o 2 5 9 630.94 624.82 9.02 o 3 5 9 229.36 219.23 4.48 o 4 5 9 289.25 273.65 5.13 o 5 5 9 434.85 418.35 6.67 o 6 5 9 95.06 90.55 2.41 o 7 5 9 23.51 19.56 0.73 o -1 6 9 42.78 39.61 1.17 o 0 6 9 5.02 7.50 0.66 o 1 6 9 571.64 570.66 8.19 o 2 6 9 1010.26 1009.86 12.82 o 3 6 9 278.24 278.40 5.03 o 4 6 9 8.84 11.33 0.75 o 5 6 9 8.62 7.40 0.63 o 6 6 9 4.69 5.08 0.49 o 0 7 9 81.74 84.01 2.15 o 1 7 9 108.99 105.58 2.56 o 2 7 9 258.82 268.73 4.64 o 3 7 9 196.38 203.52 3.89 o 4 7 9 82.27 83.66 2.26 o 5 7 9 78.87 75.33 1.95 o 6 7 9 0.99 1.83 0.32 o 1 8 9 0.64 1.44 0.32 o 2 8 9 2.05 4.07 0.39 o 3 8 9 2.60 3.02 0.42 o 4 8 9 6.97 6.06 0.49 o 5 8 9 2.45 4.13 0.36 o -1 -3 10 0.17 2.88 0.46 o 0 -3 10 37.80 36.13 1.34 o 1 -3 10 286.84 302.90 5.38 o 2 -3 10 69.06 72.95 2.00 o 3 -3 10 41.97 47.84 1.58 o -2 -2 10 155.51 127.69 2.55 o -1 -2 10 95.30 85.85 2.41 o 0 -2 10 44.02 45.29 1.61 o 1 -2 10 2.02 3.83 0.78 o 2 -2 10 10.25 7.76 0.91 o 3 -2 10 45.16 53.80 1.90 o 4 -2 10 194.28 218.08 4.66 o -2 -1 10 325.71 304.91 4.68 o -1 -1 10 165.72 175.39 3.75 o 0 -1 10 0.44 2.76 0.71 o 1 -1 10 330.93 350.41 6.56 o 2 -1 10 103.69 129.69 3.66 o 3 -1 10 0.26 2.25 0.64 o 4 -1 10 18.22 22.60 1.29 o 5 -1 10 28.40 26.76 1.30 o -2 0 10 51.68 56.11 1.71 o -1 0 10 169.18 168.21 3.73 o 0 0 10 86.87 83.78 2.31 o 1 0 10 409.31 427.77 7.42 o 2 0 10 194.23 210.26 4.87 o 3 0 10 88.19 87.82 2.58 o 4 0 10 107.49 105.32 3.12 o 5 0 10 3.71 4.88 0.61 o -2 1 10 54.46 48.93 1.32 o -1 1 10 7.33 10.59 0.80 o 0 1 10 4.62 7.40 0.76 o 1 1 10 2.37 4.17 0.69 o 2 1 10 1.67 2.41 0.71 o 3 1 10 4.86 7.25 0.83 o 4 1 10 140.04 123.35 3.29 o 5 1 10 7.18 6.17 0.68 o 6 1 10 117.50 84.98 2.51 o -2 2 10 30.49 31.86 1.00 o -1 2 10 28.57 28.28 1.15 o 0 2 10 65.03 63.04 1.85 o 1 2 10 392.16 376.22 6.43 o 2 2 10 278.82 255.27 5.17 o 3 2 10 76.91 78.38 2.17 o 4 2 10 116.21 112.88 3.07 o 5 2 10 42.92 42.06 1.47 o 6 2 10 54.06 39.57 1.27 o -2 3 10 28.82 23.18 0.85 o -1 3 10 7.72 8.84 0.63 o 0 3 10 47.91 56.13 1.64 o 1 3 10 474.52 457.69 7.20 o 2 3 10 41.10 36.30 1.41 o 3 3 10 162.84 152.23 3.60 o 4 3 10 794.29 711.97 9.92 o 5 3 10 299.94 274.10 4.93 o 6 3 10 4.38 3.85 0.44 o -1 4 10 71.19 67.84 1.88 o 0 4 10 2.27 1.95 0.53 o 1 4 10 0.74 2.29 0.49 o 2 4 10 43.01 39.49 1.41 o 3 4 10 163.48 154.17 3.55 o 4 4 10 387.31 359.90 5.94 o 5 4 10 92.74 88.70 2.43 o 6 4 10 1.09 3.47 0.44 o -1 5 10 77.82 71.18 1.82 o 0 5 10 36.25 37.93 1.17 o 1 5 10 467.54 442.65 6.61 o 2 5 10 84.74 83.32 2.39 o 3 5 10 3.98 8.10 0.68 o 4 5 10 6.29 7.98 0.64 o 5 5 10 0.18 -0.47 0.47 o 6 5 10 0.29 0.39 0.29 o 0 6 10 0.21 1.47 0.30 o 1 6 10 139.13 143.25 2.99 o 2 6 10 78.18 71.54 1.97 o 3 6 10 63.69 61.22 1.59 o 4 6 10 190.57 190.01 3.55 o 5 6 10 29.39 23.64 0.88 o 1 7 10 76.72 78.63 1.87 o 2 7 10 5.50 7.11 0.51 o 3 7 10 4.32 4.49 0.41 o 4 7 10 3.08 3.29 0.39 o 1 -2 11 0.23 0.81 0.39 o 2 -2 11 40.50 36.57 1.19 o 0 -1 11 18.42 16.67 0.78 o 1 -1 11 11.27 11.44 0.71 o 2 -1 11 38.10 30.80 1.25 o 3 -1 11 180.98 173.65 3.64 o 0 0 11 129.77 111.28 2.65 o 1 0 11 1.76 3.39 0.54 o 2 0 11 57.37 49.64 1.58 o 3 0 11 376.53 347.40 5.72 o 4 0 11 124.19 104.56 2.67 o -1 1 11 128.91 102.31 2.24 o 0 1 11 387.61 371.46 5.64 o 1 1 11 339.49 301.46 5.16 o 2 1 11 17.01 16.91 0.95 o 3 1 11 17.14 15.69 0.91 o 4 1 11 38.19 30.93 1.20 o 5 1 11 0.57 0.49 0.36 o -1 2 11 125.81 114.48 2.33 o 0 2 11 542.41 503.10 6.97 o 1 2 11 247.19 231.67 4.23 o 2 2 11 0.90 2.79 0.53 o 3 2 11 78.11 69.67 2.15 o 4 2 11 31.54 28.71 1.07 o 5 2 11 2.14 2.39 0.41 o 0 3 11 11.06 10.62 0.64 o 1 3 11 29.52 31.52 1.08 o 2 3 11 56.04 56.35 1.56 o 3 3 11 165.46 144.01 3.16 o 4 3 11 12.89 11.72 0.73 o 5 3 11 14.10 12.52 0.63 o 0 4 11 60.94 53.11 1.58 o 1 4 11 8.39 5.86 0.56 o 2 4 11 1.77 3.25 0.46 o 3 4 11 314.60 296.76 4.83 o 4 4 11 6.22 5.40 0.53 o 5 4 11 12.89 9.18 0.58 o 1 5 11 5.11 5.52 0.42 o 2 5 11 147.87 140.29 2.80 o 3 5 11 378.90 350.39 5.21 o 4 5 11 240.56 218.86 3.66 o 2 6 11 69.65 56.33 1.59 o 3 6 11 205.74 187.68 3.20 o