#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:49:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180805 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013617.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_2013617_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 78.634 _cell_angle_beta 74.531 _cell_angle_gamma 73.960 _cell_length_a 6.8439 _cell_length_b 8.5266 _cell_length_c 9.4154 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8028 _cod_data_source_file gg1181Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1893 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.72 _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 0 722.88 678.81 11.33 o 2 0 0 12.75 18.99 0.46 o 3 0 0 24.77 30.63 0.76 o 4 0 0 731.99 708.71 8.13 o 5 0 0 148.74 140.99 2.54 o 6 0 0 0.84 1.75 0.37 o 7 0 0 14.69 13.46 0.61 o -7 1 0 33.75 32.81 0.95 o -6 1 0 103.91 101.59 2.26 o -5 1 0 182.42 184.55 3.12 o -4 1 0 230.06 199.01 2.99 o -3 1 0 1759.44 1682.35 17.63 o -2 1 0 1198.88 1146.34 11.95 o -1 1 0 7491.23 6869.78 77.38 o 0 1 0 2260.16 1996.13 352.36 o 1 1 0 5708.33 3596.16 42.38 o 2 1 0 337.92 266.89 3.08 o 3 1 0 65.77 72.82 1.26 o 4 1 0 51.33 53.51 1.20 o 5 1 0 591.39 571.80 7.02 o 6 1 0 521.57 517.47 6.69 o 7 1 0 0.71 1.09 0.30 o 8 1 0 1.52 2.08 0.24 o -7 2 0 4.52 5.96 0.45 o -6 2 0 22.62 22.20 0.87 o -5 2 0 18.66 16.30 0.62 o -4 2 0 1171.01 1189.27 13.22 o -3 2 0 2504.58 2352.28 24.43 o -2 2 0 1969.44 2283.12 38.43 o -1 2 0 978.51 918.73 9.69 o 0 2 0 699.83 636.61 94.80 o 1 2 0 425.92 358.58 3.94 o 2 2 0 405.21 391.60 4.40 o 3 2 0 1341.82 1317.06 13.89 o 4 2 0 479.92 465.62 5.61 o 5 2 0 434.52 414.47 5.37 o 6 2 0 112.78 106.39 2.19 o 7 2 0 390.77 367.38 5.00 o 8 2 0 33.83 32.54 0.88 o -7 3 0 30.80 34.33 1.05 o -6 3 0 80.37 92.30 2.15 o -5 3 0 4.21 6.65 0.55 o -4 3 0 221.56 235.57 3.59 o -3 3 0 950.39 1150.51 12.78 o -2 3 0 1406.45 1486.64 15.93 o -1 3 0 1241.86 1142.81 12.17 o 0 3 0 338.77 402.57 57.12 o 1 3 0 1.16 10.80 0.33 o 2 3 0 7285.66 5746.14 73.41 o 3 3 0 2206.25 1979.42 36.40 o 4 3 0 1043.89 1052.89 11.58 o 5 3 0 47.14 44.81 1.24 o 6 3 0 32.29 28.99 0.88 o 7 3 0 33.89 31.44 0.88 o 8 3 0 1.33 1.83 0.23 o -6 4 0 243.09 258.07 4.03 o -5 4 0 57.38 70.51 1.85 o 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68.53 73.32 1.65 o -1 -6 1 386.63 437.56 5.66 o 0 -6 1 1037.43 1015.72 126.38 o 1 -6 1 25.26 21.17 0.72 o 2 -6 1 29.21 29.95 0.90 o 3 -6 1 0.69 1.62 0.53 o 4 -6 1 132.48 167.84 3.55 o 5 -6 1 150.33 247.02 4.81 o -7 -5 1 377.79 371.01 4.66 o -6 -5 1 320.10 325.56 4.50 o -5 -5 1 6.89 8.60 0.48 o -4 -5 1 65.92 58.29 1.46 o -3 -5 1 136.24 152.36 2.53 o -2 -5 1 29.57 41.39 1.10 o -1 -5 1 0.43 2.44 0.26 o 0 -5 1 294.94 324.36 39.82 o 1 -5 1 198.05 184.76 3.02 o 2 -5 1 1.32 5.38 0.42 o 3 -5 1 1.59 3.16 0.44 o 4 -5 1 111.13 164.29 3.72 o 5 -5 1 404.14 563.59 8.03 o 6 -5 1 299.05 309.75 4.75 o -7 -4 1 124.93 113.70 2.04 o -6 -4 1 341.64 349.43 4.82 o -5 -4 1 7.69 7.94 0.40 o -4 -4 1 180.16 191.78 2.98 o -3 -4 1 304.93 325.34 4.23 o -2 -4 1 547.93 623.02 7.14 o -1 -4 1 3.17 8.57 0.33 o 0 -4 1 115.70 130.35 18.87 o 1 -4 1 463.14 441.90 5.47 o 2 -4 1 678.76 755.80 8.96 o 3 -4 1 339.92 442.85 6.30 o 4 -4 1 124.45 168.69 3.42 o 5 -4 1 440.96 505.72 6.91 o 6 -4 1 41.16 42.82 1.18 o -7 -3 1 34.35 31.69 0.84 o -6 -3 1 303.26 298.60 4.34 o -5 -3 1 510.04 492.49 6.27 o -4 -3 1 123.67 131.55 2.26 o -3 -3 1 19.61 37.92 0.96 o -2 -3 1 250.06 292.03 3.62 o -1 -3 1 400.37 472.03 5.37 o 0 -3 1 364.34 381.48 45.96 o 1 -3 1 358.44 385.82 4.65 o 2 -3 1 5147.31 5959.60 88.70 o 3 -3 1 1200.63 1585.79 17.48 o 4 -3 1 91.01 92.45 2.01 o 5 -3 1 2.54 2.65 0.40 o 6 -3 1 84.15 87.86 2.13 o 7 -3 1 55.58 63.54 1.53 o -7 -2 1 42.95 43.07 1.22 o -6 -2 1 19.49 23.43 0.81 o -5 -2 1 43.36 48.33 1.35 o -4 -2 1 1400.92 1393.77 15.08 o -3 -2 1 984.57 1026.45 11.11 o -2 -2 1 494.53 538.10 6.00 o -1 -2 1 1372.23 1509.67 25.66 o 0 -2 1 140.38 197.79 19.90 o 1 -2 1 181.11 232.72 2.91 o 2 -2 1 2238.72 3065.73 51.59 o 3 -2 1 2235.13 2476.57 44.67 o 4 -2 1 311.44 322.88 4.32 o 5 -2 1 82.04 89.82 2.01 o 6 -2 1 3.16 4.50 0.42 o 7 -2 1 160.71 177.94 2.98 o -7 -1 1 20.08 20.98 0.71 o -6 -1 1 13.37 14.09 0.65 o -5 -1 1 250.02 260.91 3.88 o -4 -1 1 1415.74 1502.81 16.17 o -3 -1 1 350.01 302.88 3.79 o -2 -1 1 1251.87 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759.42 756.78 8.91 o 5 6 1 1047.94 1041.32 11.87 o 6 6 1 760.01 714.44 8.49 o 7 6 1 56.18 56.77 1.29 o -4 7 1 165.17 146.84 2.74 o -3 7 1 18.91 23.05 0.94 o -2 7 1 69.47 57.16 1.69 o -1 7 1 293.28 254.40 3.98 o 0 7 1 23.92 21.19 3.46 o 1 7 1 344.64 350.17 4.80 o 2 7 1 22.03 24.19 0.77 o 3 7 1 145.42 150.76 2.63 o 4 7 1 571.36 592.52 7.32 o 5 7 1 1015.44 995.69 11.39 o 6 7 1 216.92 231.61 3.41 o 7 7 1 20.62 18.64 0.52 o -3 8 1 31.55 36.38 1.00 o -2 8 1 31.22 21.37 0.83 o -1 8 1 165.35 146.21 2.73 o 0 8 1 0.69 3.45 0.31 o 1 8 1 32.30 35.02 0.99 o 2 8 1 1092.57 1091.86 12.42 o 3 8 1 337.26 336.74 4.68 o 4 8 1 124.42 125.71 2.34 o 5 8 1 89.52 90.36 1.83 o 6 8 1 88.60 95.62 1.71 o -2 9 1 0.14 0.19 0.33 o -1 9 1 8.63 11.13 0.56 o 0 9 1 5.16 7.28 0.62 o 1 9 1 55.38 53.30 1.40 o 2 9 1 209.69 211.59 3.29 o 3 9 1 388.99 395.61 5.17 o 4 9 1 52.44 49.82 1.25 o 5 9 1 5.23 5.05 0.31 o 6 9 1 4.02 2.39 0.20 o 0 10 1 4.79 6.21 0.46 o 1 10 1 0.03 -0.11 0.29 o 2 10 1 17.94 17.23 0.56 o 3 10 1 99.68 98.89 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672.97 8.07 o 3 1 9 547.20 525.47 6.57 o 4 1 9 30.49 30.87 0.87 o 5 1 9 20.00 19.00 0.67 o 6 1 9 0.67 1.14 0.24 o -3 2 9 17.85 18.14 0.55 o -2 2 9 101.49 98.60 1.73 o -1 2 9 234.71 240.72 3.43 o 0 2 9 171.39 152.44 14.65 o 1 2 9 26.12 24.71 0.78 o 2 2 9 168.44 166.64 2.83 o 3 2 9 328.88 338.26 4.67 o 4 2 9 41.37 44.40 1.28 o 5 2 9 3.81 4.53 0.40 o 6 2 9 5.02 5.90 0.38 o -3 3 9 17.63 18.08 0.51 o -2 3 9 48.26 44.92 1.03 o -1 3 9 470.95 472.59 5.80 o 0 3 9 305.01 282.93 23.40 o 1 3 9 98.26 98.66 1.97 o 2 3 9 59.79 67.84 1.59 o 3 3 9 48.27 52.32 1.40 o 4 3 9 227.63 239.28 3.61 o 5 3 9 75.64 77.91 1.70 o 6 3 9 151.43 149.41 2.39 o 7 3 9 66.53 65.69 1.16 o -2 4 9 0.37 0.25 0.19 o -1 4 9 32.93 35.93 0.99 o 0 4 9 11.04 9.31 1.04 o 1 4 9 296.04 293.77 4.12 o 2 4 9 66.27 63.99 1.58 o 3 4 9 33.21 36.62 0.97 o 4 4 9 386.29 401.08 5.32 o 5 4 9 604.70 624.68 7.53 o 6 4 9 207.82 207.93 3.01 o -2 5 9 0.62 1.19 0.21 o -1 5 9 35.59 35.24 0.93 o 0 5 9 3.10 3.18 0.25 o 1 5 9 97.85 103.10 1.97 o 2 5 9 360.31 378.67 5.01 o 3 5 9 95.81 104.37 2.06 o 4 5 9 166.16 176.69 2.89 o 5 5 9 380.37 412.36 5.29 o 6 5 9 227.66 245.57 3.30 o -1 6 9 35.07 30.91 0.76 o 0 6 9 0.62 1.08 0.18 o 1 6 9 278.39 276.95 3.77 o 2 6 9 602.59 601.97 7.19 o 3 6 9 213.52 224.33 3.33 o 4 6 9 73.06 84.08 1.73 o 5 6 9 9.06 13.86 0.52 o 6 6 9 88.53 87.68 1.50 o 0 7 9 47.47 44.14 1.40 o 1 7 9 52.81 47.86 1.08 o 2 7 9 250.91 246.17 3.35 o 3 7 9 391.23 404.82 5.04 o 4 7 9 3.41 2.58 0.29 o 5 7 9 3.34 3.07 0.24 o 2 8 9 19.00 21.06 0.61 o 3 8 9 52.51 54.89 1.07 o 4 8 9 27.17 27.50 0.68 o 0 -3 10 6.99 6.76 0.35 o 1 -3 10 114.63 107.77 1.64 o 2 -3 10 51.23 47.42 0.95 o 3 -3 10 8.59 8.86 0.31 o -1 -2 10 32.12 33.72 0.78 o 0 -2 10 28.27 29.39 1.44 o 1 -2 10 2.74 4.06 0.32 o 2 -2 10 23.51 21.88 0.58 o 3 -2 10 1.28 1.75 0.24 o 4 -2 10 71.64 69.18 1.19 o -2 -1 10 148.51 159.58 2.07 o -1 -1 10 111.22 129.26 1.95 o 0 -1 10 38.42 40.86 4.09 o 1 -1 10 94.98 87.33 1.64 o 2 -1 10 26.68 28.12 0.87 o 3 -1 10 8.46 8.68 0.40 o 4 -1 10 9.79 9.14 0.38 o 5 -1 10 30.72 29.73 0.70 o -2 0 10 68.92 82.84 1.31 o -1 0 10 268.48 291.32 3.68 o 0 0 10 3.52 3.26 0.49 o 1 0 10 129.31 117.95 2.06 o 2 0 10 101.44 98.40 1.83 o 3 0 10 33.94 31.59 0.95 o 4 0 10 36.47 34.98 0.95 o 5 0 10 0.29 0.20 0.20 o -2 1 10 0.38 0.14 0.14 o -1 1 10 13.27 18.82 0.52 o 0 1 10 21.02 24.54 1.22 o 1 1 10 5.26 6.65 0.42 o 2 1 10 0.96 1.65 0.30 o 3 1 10 1.76 6.19 0.38 o 4 1 10 68.90 69.28 1.45 o 5 1 10 8.33 6.61 0.34 o -2 2 10 1.18 1.00 0.15 o -1 2 10 7.64 7.95 0.36 o 0 2 10 15.43 17.10 0.96 o 1 2 10 125.85 123.48 2.14 o 2 2 10 192.83 196.79 2.99 o 3 2 10 34.61 40.79 1.13 o 4 2 10 40.70 47.77 1.20 o 5 2 10 11.73 13.89 0.50 o 6 2 10 8.66 8.06 0.32 o -1 3 10 0.49 1.21 0.21 o 0 3 10 8.68 9.39 0.31 o 1 3 10 320.26 321.81 4.23 o 2 3 10 67.83 66.01 1.49 o 3 3 10 3.91 5.43 0.42 o 4 3 10 335.40 350.88 4.56 o 5 3 10 189.48 193.73 2.79 o 6 3 10 6.11 5.80 0.29 o -1 4 10 40.09 39.24 0.86 o 0 4 10 2.04 2.55 0.20 o 1 4 10 33.15 32.75 0.97 o 2 4 10 1.20 1.98 0.30 o 3 4 10 14.58 16.50 0.58 o 4 4 10 179.70 199.20 2.93 o 5 4 10 92.02 90.97 1.65 o 6 4 10 4.96 5.90 0.27 o 0 5 10 0.15 1.67 0.34 o 1 5 10 131.84 130.33 2.06 o 2 5 10 4.35 5.44 0.37 o 3 5 10 2.00 7.15 0.38 o 4 5 10 0.06 0.77 0.23 o 5 5 10 9.47 11.00 0.40 o 1 6 10 88.49 93.04 1.52 o 2 6 10 54.67 48.72 1.07 o 3 6 10 24.23 25.98 0.80 o 4 6 10 71.53 88.94 1.54 o 5 6 10 24.79 25.70 0.68 o 2 7 10 0.44 1.16 0.18 o 3 7 10 3.63 3.73 0.23 o 4 7 10 1.69 3.77 0.21 o 0 -1 11 1.70 2.69 0.13 o 1 -1 11 0.20 0.64 0.15 o 2 -1 11 17.19 17.12 0.53 o 3 -1 11 87.08 85.14 1.31 o 0 0 11 117.79 121.51 5.18 o 1 0 11 0.13 0.55 0.19 o 2 0 11 13.60 12.72 0.42 o 3 0 11 204.69 205.63 2.69 o 4 0 11 106.49 102.15 1.51 o 0 1 11 178.91 189.59 8.42 o 1 1 11 194.48 197.17 2.65 o 2 1 11 12.41 13.03 0.43 o 3 1 11 31.07 31.20 0.81 o 4 1 11 96.24 97.22 1.53 o 0 2 11 338.10 343.97 11.04 o 1 2 11 197.06 202.55 2.71 o 2 2 11 34.20 38.11 0.91 o 3 2 11 0.44 0.51 0.20 o 4 2 11 0.76 1.41 0.19 o 0 3 11 38.72 37.53 0.55 o 1 3 11 102.65 106.88 1.68 o 2 3 11 187.26 198.82 2.72 o 3 3 11 48.50 46.95 1.05 o 4 3 11 0.85 1.16 0.20 o 1 4 11 8.52 10.59 0.36 o 2 4 11 5.14 6.57 0.33 o 3 4 11 294.19 319.33 3.92 o 4 4 11 1.96 4.51 0.27 o 2 5 11 67.75 71.82 1.20 o 3 5 11 210.14 221.42 2.82 o 4 5 11 231.21 235.81 2.91 o