#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017481.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_2017481_Fobs loop_ _publ_author_name 'Rotondo, Archimede' 'Bruno, Giuseppe' 'Nicol\'o, Francesco' 'Tresoldi, Giuseppe' 'Di Pietro, Santo' _publ_section_title ; Dithioether ligands containing a 2,6-disubstituted pyridine linker with two thioether-heterocycle arms ; _journal_coeditor_code KU3018 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o15 _journal_page_last o19 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.829 _cell_angle_beta 75.053 _cell_angle_gamma 80.807 _cell_length_a 7.9458 _cell_length_b 9.8417 _cell_length_c 12.5031 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8201 _cod_data_source_file ku3018IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.51 _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 2 0 0 6398.57 5926.26 39.12 o 3 0 0 1186.70 1206.27 7.84 o 4 0 0 84.37 87.37 0.67 o 5 0 0 23.15 19.35 0.29 o 6 0 0 41.67 41.50 0.74 o 7 0 0 12.02 11.26 0.73 o 8 0 0 33.53 32.43 1.16 o 9 0 0 14.35 14.66 1.06 o -9 1 0 0.19 0.82 0.42 o -8 1 0 0.32 -0.12 0.33 o -7 1 0 4.48 3.35 0.43 o -6 1 0 5.19 3.75 0.24 o -5 1 0 38.92 42.42 0.48 o -4 1 0 164.07 150.70 1.19 o -3 1 0 136.29 146.54 1.00 o -2 1 0 2023.24 2108.62 12.95 o -1 1 0 2122.21 1948.75 24.01 o 1 1 0 38.12 35.19 0.83 o 2 1 0 15009.14 11332.26 277.62 o 3 1 0 6.94 7.88 0.22 o 4 1 0 3866.82 4051.53 25.37 o 5 1 0 64.13 60.68 0.58 o 6 1 0 39.50 43.22 1.29 o 7 1 0 109.46 107.44 2.07 o 8 1 0 0.74 0.24 0.42 o 9 1 0 31.31 31.74 1.88 o -9 2 0 11.23 11.67 1.00 o -8 2 0 0.50 -0.31 0.37 o -7 2 0 1.17 1.71 0.33 o -6 2 0 118.23 112.68 2.09 o -5 2 0 15.46 12.18 0.30 o -4 2 0 834.04 881.70 5.71 o -3 2 0 145.70 162.63 1.03 o -2 2 0 5.76 5.88 0.11 o -1 2 0 0.55 0.15 0.05 o 0 2 0 3713.22 3535.84 38.11 o 1 2 0 1992.75 1940.78 14.51 o 2 2 0 256.09 274.57 1.80 o 3 2 0 23.77 29.87 0.34 o 4 2 0 64.29 83.27 0.80 o 5 2 0 4.22 4.98 0.17 o 6 2 0 31.90 39.72 0.73 o 7 2 0 2.61 1.37 0.33 o 8 2 0 18.66 17.46 1.59 o 9 2 0 7.92 7.63 0.70 o -8 3 0 28.28 28.82 1.16 o -7 3 0 1.65 1.99 0.40 o -6 3 0 11.81 10.16 0.47 o -5 3 0 26.46 28.21 0.51 o -4 3 0 235.50 241.53 1.71 o -3 3 0 30.61 26.46 0.27 o -2 3 0 412.85 409.02 2.49 o -1 3 0 220.27 225.30 1.43 o 0 3 0 3592.44 3551.96 23.17 o 1 3 0 671.25 684.98 4.15 o 2 3 0 504.24 492.89 3.04 o 3 3 0 444.33 413.63 2.91 o 4 3 0 121.91 132.70 1.05 o 5 3 0 139.18 121.73 1.42 o 6 3 0 21.31 23.53 0.63 o 7 3 0 102.80 100.35 1.98 o 8 3 0 1.26 1.99 0.47 o 9 3 0 17.17 16.91 0.95 o -8 4 0 2.25 2.12 0.50 o -7 4 0 11.92 9.14 0.71 o -6 4 0 14.87 13.40 0.56 o -5 4 0 58.14 58.16 1.17 o -4 4 0 14.63 16.12 0.37 o -3 4 0 55.95 54.86 0.47 o -2 4 0 37.75 38.75 0.43 o -1 4 0 264.84 249.66 1.65 o 0 4 0 13.19 15.84 0.19 o 1 4 0 29.46 23.17 0.24 o 2 4 0 65.81 65.45 0.50 o 3 4 0 4.74 9.50 0.17 o 4 4 0 214.19 222.93 1.57 o 5 4 0 0.08 0.23 0.15 o 6 4 0 48.75 45.18 0.89 o 7 4 0 137.77 139.39 2.59 o 8 4 0 48.89 46.78 1.45 o -8 5 0 9.48 9.35 0.75 o -7 5 0 45.54 46.61 1.71 o -6 5 0 0.02 -0.29 0.33 o -5 5 0 152.02 144.48 2.39 o -4 5 0 130.06 128.98 1.85 o -3 5 0 23.28 23.95 0.42 o -2 5 0 1.11 1.13 0.08 o -1 5 0 310.47 312.38 2.14 o 0 5 0 2.61 3.33 0.10 o 1 5 0 35.76 38.46 0.32 o 2 5 0 8.28 8.15 0.24 o 3 5 0 85.94 99.91 0.81 o 4 5 0 0.02 -0.01 0.14 o 5 5 0 70.24 70.69 1.71 o 6 5 0 3.33 3.11 0.31 o 7 5 0 51.41 48.43 1.21 o 8 5 0 46.32 49.48 1.58 o -7 6 0 15.54 15.15 1.06 o -6 6 0 9.30 8.68 0.70 o -5 6 0 292.88 298.97 4.56 o -4 6 0 32.71 30.89 0.88 o -3 6 0 729.55 698.51 8.59 o -2 6 0 49.29 51.33 0.80 o -1 6 0 80.16 79.32 0.68 o 0 6 0 0.02 0.07 0.08 o 1 6 0 84.67 83.23 0.58 o 2 6 0 120.76 131.35 1.08 o 3 6 0 105.97 108.10 1.31 o 4 6 0 7.48 7.18 0.41 o 5 6 0 3.46 3.68 0.32 o 6 6 0 33.55 35.55 1.01 o 7 6 0 23.14 24.61 1.12 o 8 6 0 0.42 0.00 0.42 o -6 7 0 13.85 14.44 0.87 o -5 7 0 111.13 103.75 2.45 o -4 7 0 42.18 41.76 1.01 o -3 7 0 561.85 561.57 11.72 o -2 7 0 1.99 1.83 0.34 o -1 7 0 812.09 796.00 8.93 o 0 7 0 1.00 1.59 0.37 o 1 7 0 111.42 99.43 1.35 o 2 7 0 46.18 45.44 0.79 o 3 7 0 32.81 33.17 0.73 o 4 7 0 51.39 50.49 1.00 o 5 7 0 5.36 5.45 0.37 o 6 7 0 45.37 47.22 1.19 o 7 7 0 0.00 -0.88 0.47 o -6 8 0 2.81 3.32 0.58 o -5 8 0 68.11 61.87 1.79 o -4 8 0 2.75 5.34 0.58 o -3 8 0 270.65 257.87 5.08 o -2 8 0 14.24 16.92 0.57 o -1 8 0 1.73 1.07 0.26 o 0 8 0 0.95 0.82 0.39 o 1 8 0 267.80 263.43 3.58 o 2 8 0 78.40 76.31 1.30 o 3 8 0 52.38 51.33 1.01 o 4 8 0 9.70 11.20 0.50 o 5 8 0 0.04 0.07 0.31 o 6 8 0 4.40 4.03 0.45 o 7 8 0 0.03 -0.18 0.42 o -5 9 0 0.23 0.47 0.50 o -4 9 0 43.31 40.10 1.37 o -3 9 0 68.28 71.76 1.91 o -2 9 0 21.50 18.65 0.91 o -1 9 0 127.46 128.09 2.25 o 0 9 0 1.01 0.74 0.30 o 1 9 0 19.14 18.59 0.67 o 2 9 0 5.25 4.39 0.54 o 3 9 0 17.44 14.83 0.83 o 4 9 0 57.63 58.62 1.70 o 5 9 0 3.87 3.56 0.50 o 6 9 0 16.16 17.61 0.91 o -3 10 0 29.34 32.93 1.25 o -2 10 0 1.85 2.30 0.54 o -1 10 0 18.22 21.23 1.00 o 0 10 0 58.10 58.04 1.70 o 1 10 0 37.88 42.27 1.37 o 2 10 0 17.43 20.27 1.00 o 3 10 0 0.47 0.24 0.42 o 4 10 0 14.75 18.30 0.95 o -1 11 0 0.67 0.84 0.45 o 0 11 0 0.03 -0.53 0.42 o 1 11 0 23.25 24.03 1.12 o 2 11 0 11.06 12.01 0.83 o -4 -10 1 0.58 0.16 0.45 o -3 -10 1 0.61 0.53 0.50 o -2 -10 1 5.61 5.43 0.62 o -1 -10 1 0.34 0.83 0.45 o 0 -10 1 2.87 3.01 1.18 o 1 -10 1 4.75 3.83 0.82 o 2 -10 1 1.93 1.65 0.50 o 3 -10 1 1.37 0.71 0.50 o -5 -9 1 36.45 39.94 1.41 o -4 -9 1 1.09 1.53 0.59 o -3 -9 1 31.45 33.61 1.25 o -2 -9 1 23.02 19.12 0.91 o -1 -9 1 1.17 -0.16 0.37 o 0 -9 1 1.54 2.27 1.18 o 1 -9 1 5.45 6.47 0.58 o 2 -9 1 23.83 25.29 1.08 o 3 -9 1 72.95 74.36 2.29 o 4 -9 1 7.90 5.79 0.67 o -6 -8 1 0.63 1.08 0.45 o -5 -8 1 31.49 33.73 1.25 o -4 -8 1 55.69 60.40 1.70 o -3 -8 1 342.64 342.43 6.53 o -2 -8 1 20.86 20.77 0.91 o -1 -8 1 127.18 122.10 2.12 o 0 -8 1 5.07 4.93 0.38 o 1 -8 1 55.88 59.73 1.58 o 2 -8 1 27.11 29.19 1.47 o 3 -8 1 0.40 1.06 0.42 o 4 -8 1 0.02 -0.35 0.47 o 5 -8 1 21.07 19.18 1.12 o -7 -7 1 1.62 1.53 0.50 o -6 -7 1 2.51 1.76 0.41 o -5 -7 1 1.93 1.53 0.36 o -4 -7 1 3.90 3.68 0.42 o -3 -7 1 3.69 4.78 0.35 o -2 -7 1 20.60 21.47 0.52 o -1 -7 1 467.27 455.43 5.15 o 0 -7 1 81.54 79.09 1.31 o 1 -7 1 882.94 871.18 9.55 o 2 -7 1 36.74 31.33 0.73 o 3 -7 1 39.32 39.39 1.20 o 4 -7 1 181.83 178.79 3.70 o 5 -7 1 34.29 37.50 1.29 o 6 -7 1 0.22 -0.09 0.45 o -7 -6 1 59.64 57.96 1.70 o -6 -6 1 0.16 0.08 0.27 o -5 -6 1 1.92 1.39 0.29 o -4 -6 1 96.67 94.00 1.61 o -3 -6 1 26.69 24.64 0.52 o -2 -6 1 37.51 34.47 0.52 o -1 -6 1 19.91 21.29 0.35 o 0 -6 1 67.01 66.29 0.80 o 1 -6 1 169.42 172.19 1.56 o 2 -6 1 125.95 125.22 3.82 o 3 -6 1 486.07 494.28 6.04 o 4 -6 1 3.28 2.54 0.45 o 5 -6 1 80.87 84.82 2.08 o 6 -6 1 26.61 24.91 1.41 o 7 -6 1 7.92 8.74 0.76 o -8 -5 1 39.63 42.74 1.94 o -7 -5 1 1.66 1.49 0.36 o -6 -5 1 37.73 38.59 1.04 o -5 -5 1 11.06 13.23 0.48 o -4 -5 1 132.65 127.53 1.68 o -3 -5 1 32.10 30.73 0.42 o -2 -5 1 87.90 83.06 0.78 o -1 -5 1 603.48 617.93 3.97 o 0 -5 1 762.73 774.30 4.90 o 1 -5 1 8.03 8.44 0.18 o 2 -5 1 78.35 74.20 0.64 o 3 -5 1 291.67 297.79 2.87 o 4 -5 1 297.66 290.43 5.18 o 5 -5 1 206.00 209.95 4.35 o 6 -5 1 28.02 27.96 1.04 o 7 -5 1 53.85 59.25 1.70 o 8 -5 1 1.68 2.12 0.50 o -8 -4 1 4.89 4.47 0.58 o -7 -4 1 10.88 9.88 0.64 o -6 -4 1 22.36 22.50 0.77 o -5 -4 1 93.81 98.79 1.35 o -4 -4 1 10.68 8.73 0.24 o -3 -4 1 5.83 5.03 0.13 o -2 -4 1 92.83 92.54 0.69 o -1 -4 1 35.94 38.38 0.34 o 0 -4 1 31.56 35.30 0.34 o 1 -4 1 21.63 16.11 0.22 o 2 -4 1 0.16 0.12 0.06 o 3 -4 1 478.68 503.00 3.45 o 4 -4 1 256.00 250.69 2.45 o 5 -4 1 226.19 222.34 3.53 o 6 -4 1 105.62 98.51 2.29 o 7 -4 1 87.40 86.70 3.18 o 8 -4 1 0.05 0.00 0.42 o -8 -3 1 73.56 75.09 2.00 o -7 -3 1 0.15 0.43 0.48 o -6 -3 1 132.01 125.76 1.89 o -5 -3 1 48.15 49.87 0.74 o -4 -3 1 340.88 347.39 2.35 o -3 -3 1 0.37 0.53 0.09 o -2 -3 1 341.17 334.75 2.18 o -1 -3 1 810.24 837.15 5.10 o 0 -3 1 2623.47 2589.19 15.95 o 1 -3 1 34.70 38.04 0.35 o 2 -3 1 312.45 316.58 1.95 o 3 -3 1 400.91 409.59 2.74 o 4 -3 1 431.04 466.23 3.12 o 5 -3 1 3.23 2.53 0.23 o 6 -3 1 4.28 3.94 0.33 o 7 -3 1 2.74 3.71 0.40 o 8 -3 1 18.72 17.85 0.95 o -9 -2 1 0.03 0.04 0.45 o -8 -2 1 139.87 132.56 2.99 o -7 -2 1 17.69 18.76 0.72 o -6 -2 1 442.06 449.49 7.28 o -5 -2 1 115.67 120.24 1.30 o -4 -2 1 541.80 532.70 3.51 o -3 -2 1 7.53 3.34 0.10 o -2 -2 1 3.52 1.20 0.06 o -1 -2 1 6957.48 6427.54 93.11 o 0 -2 1 13127.07 9205.00 295.79 o 1 -2 1 755.66 718.67 4.28 o 2 -2 1 96.28 93.35 0.63 o 3 -2 1 2149.03 2134.97 12.42 o 4 -2 1 305.91 329.29 2.12 o 5 -2 1 313.70 311.55 3.32 o 6 -2 1 162.76 160.39 2.32 o 7 -2 1 102.26 98.49 1.95 o 8 -2 1 2.79 1.87 0.42 o 9 -2 1 28.16 29.20 1.20 o -9 -1 1 0.79 1.88 0.50 o -8 -1 1 4.77 5.92 0.62 o -7 -1 1 1.32 1.63 0.27 o -6 -1 1 147.45 135.30 2.01 o -5 -1 1 144.99 141.04 1.17 o -4 -1 1 2210.69 2282.20 13.41 o -3 -1 1 247.09 253.79 1.59 o -2 -1 1 95.45 96.29 0.64 o -1 -1 1 890.40 879.36 6.02 o 0 -1 1 2197.88 2017.75 36.15 o 1 -1 1 805.38 805.42 4.77 o 2 -1 1 607.49 598.41 3.35 o 3 -1 1 952.29 1026.07 6.55 o 4 -1 1 91.34 115.62 0.82 o 5 -1 1 298.41 304.05 2.32 o 6 -1 1 32.34 26.08 0.65 o 7 -1 1 61.68 67.82 1.24 o 8 -1 1 5.51 3.40 0.59 o 9 -1 1 18.51 19.79 0.95 o -9 0 1 6.61 4.37 0.58 o -8 0 1 57.75 54.70 1.58 o -7 0 1 7.06 6.16 0.39 o -6 0 1 698.85 673.84 8.53 o -5 0 1 364.38 357.41 2.66 o -4 0 1 486.40 519.21 2.98 o -3 0 1 26.71 22.95 0.29 o -2 0 1 13454.89 11763.39 260.32 o -1 0 1 1230.20 1216.19 11.22 o 2 0 1 1822.62 1843.69 11.43 o 3 0 1 21.08 17.91 0.17 o 4 0 1 274.04 286.86 1.85 o 5 0 1 3.82 2.54 0.10 o 6 0 1 4.60 3.28 0.20 o 7 0 1 24.11 17.43 0.58 o 8 0 1 52.89 46.91 3.12 o 9 0 1 0.57 0.65 0.45 o -9 1 1 11.94 11.26 0.79 o -8 1 1 4.67 4.99 0.54 o -7 1 1 8.36 9.63 0.49 o -6 1 1 11.66 10.12 0.46 o -5 1 1 23.59 24.56 0.38 o -4 1 1 1626.78 1680.05 9.40 o -3 1 1 126.86 98.67 0.71 o -2 1 1 3342.07 3258.67 19.88 o -1 1 1 3574.05 3406.36 24.00 o 1 1 1 1259.04 1218.66 10.11 o 2 1 1 4836.87 4544.88 26.04 o 3 1 1 1556.71 1567.96 9.22 o 4 1 1 0.81 0.66 0.06 o 5 1 1 13.13 8.37 0.19 o 6 1 1 55.48 48.33 0.79 o 7 1 1 83.06 83.56 1.63 o 8 1 1 12.61 9.71 0.67 o 9 1 1 38.83 34.98 1.94 o -8 2 1 2.65 3.13 0.50 o -7 2 1 23.08 20.18 0.63 o -6 2 1 7.29 7.75 0.39 o -5 2 1 2.38 3.27 0.17 o -4 2 1 239.87 269.94 1.61 o -3 2 1 61.70 59.50 0.44 o -2 2 1 86.60 97.40 0.64 o -1 2 1 12.55 9.76 0.11 o 0 2 1 397.07 404.75 2.54 o 1 2 1 62.85 67.95 0.48 o 2 2 1 885.38 891.19 5.46 o 3 2 1 520.03 529.66 3.37 o 4 2 1 299.77 304.91 2.96 o 5 2 1 14.91 16.35 0.27 o 6 2 1 306.78 294.03 3.49 o 7 2 1 0.01 0.06 0.27 o 8 2 1 163.28 154.00 3.33 o 9 2 1 4.36 3.22 0.54 o -8 3 1 18.05 14.97 0.91 o -7 3 1 8.79 9.09 0.50 o -6 3 1 0.19 -0.16 0.21 o -5 3 1 34.83 34.88 0.84 o -4 3 1 1.29 1.40 0.09 o -3 3 1 101.16 99.66 0.67 o -2 3 1 130.06 133.07 0.90 o -1 3 1 925.52 956.52 6.09 o 0 3 1 102.27 98.16 0.68 o 1 3 1 69.45 78.46 0.53 o 2 3 1 160.92 145.71 1.05 o 3 3 1 240.64 236.55 1.82 o 4 3 1 227.39 242.23 1.57 o 5 3 1 1.15 1.97 0.12 o 6 3 1 46.57 43.52 0.75 o 7 3 1 52.72 50.96 1.02 o 8 3 1 73.89 72.64 2.88 o 9 3 1 11.88 11.81 1.12 o -8 4 1 6.59 8.01 0.70 o -7 4 1 61.34 63.66 1.75 o -6 4 1 1.53 1.37 0.31 o -5 4 1 2.90 3.01 0.34 o -4 4 1 311.01 305.73 2.45 o -3 4 1 82.19 74.38 0.52 o -2 4 1 35.37 27.87 0.25 o -1 4 1 93.52 105.67 0.72 o 0 4 1 482.76 465.09 2.83 o 1 4 1 1039.26 1054.18 6.45 o 2 4 1 1761.42 1766.52 11.20 o 3 4 1 372.24 404.04 2.87 o 4 4 1 71.77 69.63 0.53 o 5 4 1 148.13 153.19 1.61 o 6 4 1 36.47 33.75 0.74 o 7 4 1 5.29 4.81 0.35 o 8 4 1 3.39 3.68 0.50 o 9 4 1 3.07 3.24 0.54 o -7 5 1 26.53 25.37 1.04 o -6 5 1 19.24 17.97 0.67 o -5 5 1 28.10 28.18 0.88 o -4 5 1 172.46 166.01 2.27 o -3 5 1 82.03 85.51 0.72 o -2 5 1 309.66 299.06 1.80 o -1 5 1 48.46 59.86 0.52 o 0 5 1 284.71 256.53 1.77 o 1 5 1 157.77 181.23 1.11 o 2 5 1 418.97 386.32 2.35 o 3 5 1 130.52 147.36 1.00 o 4 5 1 334.11 324.20 2.25 o 5 5 1 31.43 37.63 0.69 o 6 5 1 105.93 108.03 1.75 o 7 5 1 28.13 27.36 0.76 o 8 5 1 54.71 61.75 1.82 o -7 6 1 11.52 12.02 1.00 o -6 6 1 9.67 6.70 0.69 o -5 6 1 27.13 25.99 0.81 o -4 6 1 178.96 168.15 2.70 o -3 6 1 40.03 40.63 0.71 o -2 6 1 74.66 73.52 0.77 o -1 6 1 11.38 12.37 0.19 o 0 6 1 46.25 55.22 0.69 o 1 6 1 18.44 20.64 0.24 o 2 6 1 3.89 3.88 0.14 o 3 6 1 38.05 46.50 0.50 o 4 6 1 13.14 10.37 0.33 o 5 6 1 10.99 8.84 0.41 o 6 6 1 14.17 12.80 0.50 o 7 6 1 0.07 0.09 0.31 o 8 6 1 1.27 0.82 0.45 o -6 7 1 24.03 24.60 2.47 o -5 7 1 60.21 52.65 1.22 o -4 7 1 300.76 286.09 4.35 o -3 7 1 146.34 140.84 2.02 o -2 7 1 563.82 555.07 6.89 o -1 7 1 48.09 43.01 0.68 o 0 7 1 480.86 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