#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017482.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_2017482_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 95.909 _cell_angle_beta 99.805 _cell_angle_gamma 97.309 _cell_length_a 7.4070 _cell_length_b 11.0999 _cell_length_c 12.4280 _exptl_crystal_F_000 414.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file ku3018IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' tres09 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.79 _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 2107.82 1986.88 68.64 o 2 0 0 0.14 4.32 0.17 o 3 0 0 3183.61 3679.89 28.90 o 4 0 0 43.66 37.68 0.59 o 5 0 0 139.53 151.27 2.07 o 6 0 0 2.19 2.70 0.50 o 7 0 0 34.23 28.28 1.76 o 8 0 0 1.53 1.59 1.09 o -8 1 0 55.30 52.44 2.17 o -7 1 0 96.56 91.35 2.45 o -6 1 0 6.72 4.70 0.63 o -5 1 0 0.86 1.28 0.26 o -4 1 0 133.76 145.95 1.63 o -3 1 0 0.85 0.45 0.14 o -2 1 0 206.45 203.94 1.45 o -1 1 0 47.56 94.55 6.53 o 1 1 0 10.72 34.75 1.20 o 2 1 0 825.34 850.86 44.10 o 3 1 0 1285.59 1277.00 32.91 o 4 1 0 11.00 9.18 0.58 o 5 1 0 13.36 6.64 0.48 o 6 1 0 0.04 -0.70 0.52 o 7 1 0 11.92 17.80 1.23 o 8 1 0 58.88 60.15 2.45 o -8 2 0 83.48 79.61 2.60 o -7 2 0 97.27 106.01 2.19 o -6 2 0 20.01 21.75 0.71 o -5 2 0 0.16 1.96 0.31 o -4 2 0 335.00 375.83 5.60 o -3 2 0 34.61 25.09 1.14 o -2 2 0 2.14 0.43 0.19 o -1 2 0 60.73 115.53 5.51 o 0 2 0 583.75 672.79 11.25 o 1 2 0 27.76 46.73 0.97 o 2 2 0 692.69 644.78 6.19 o 3 2 0 0.77 1.15 0.20 o 4 2 0 64.10 70.97 1.61 o 5 2 0 10.49 14.94 0.54 o 6 2 0 52.89 50.13 1.46 o 7 2 0 93.25 91.82 2.31 o 8 2 0 28.37 26.35 1.74 o -8 3 0 10.77 12.11 1.93 o -7 3 0 0.05 0.70 0.68 o -6 3 0 31.99 24.10 0.75 o -5 3 0 42.19 45.37 0.77 o -4 3 0 45.37 47.15 0.81 o -3 3 0 1275.50 1417.40 13.14 o -2 3 0 160.32 199.01 2.11 o -1 3 0 203.16 236.63 6.59 o 1 3 0 714.40 704.18 5.63 o 2 3 0 7.83 8.80 0.26 o 3 3 0 263.83 298.24 2.94 o 4 3 0 0.01 -0.30 0.21 o 5 3 0 30.49 27.69 0.79 o 6 3 0 142.41 136.70 3.23 o 7 3 0 0.03 -0.22 0.82 o 8 3 0 0.06 0.41 1.11 o -8 4 0 93.39 90.66 2.55 o -7 4 0 319.11 310.51 3.67 o -6 4 0 155.48 160.98 1.92 o -5 4 0 29.80 35.66 0.70 o -4 4 0 0.05 0.03 0.21 o -3 4 0 236.32 283.90 2.76 o -2 4 0 520.98 523.71 20.96 o -1 4 0 1936.68 1892.71 28.72 o 0 4 0 3976.82 4186.42 37.28 o 1 4 0 19.72 21.99 0.34 o 2 4 0 1944.85 2155.36 15.91 o 3 4 0 1336.78 1415.45 28.61 o 4 4 0 37.38 35.13 1.35 o 5 4 0 7.09 6.71 0.64 o 6 4 0 8.79 8.31 0.88 o 7 4 0 1.76 5.34 1.16 o 8 4 0 35.42 38.11 2.11 o -8 5 0 88.51 94.55 2.23 o -7 5 0 94.53 103.68 1.62 o -6 5 0 16.09 17.43 0.72 o -5 5 0 5.45 7.38 0.37 o -4 5 0 98.79 96.57 1.22 o -3 5 0 10.49 5.60 0.31 o -2 5 0 9.82 21.04 0.61 o -1 5 0 286.57 312.15 2.51 o 0 5 0 142.01 86.16 0.96 o 1 5 0 21.02 24.15 0.72 o 2 5 0 514.89 506.47 4.71 o 3 5 0 15.02 12.22 0.39 o 4 5 0 7.59 9.69 0.53 o 5 5 0 20.38 19.39 0.98 o 6 5 0 3.26 2.05 0.90 o 7 5 0 0.54 0.08 1.03 o -8 6 0 9.39 10.04 0.80 o -7 6 0 1.55 1.26 0.45 o -6 6 0 3.95 4.86 0.55 o -5 6 0 213.28 204.18 3.16 o -4 6 0 31.64 25.53 0.75 o -3 6 0 41.03 44.61 0.61 o -2 6 0 379.22 425.56 6.25 o -1 6 0 228.62 288.19 3.24 o 0 6 0 4734.58 5124.55 42.68 o 1 6 0 151.25 165.19 5.18 o 2 6 0 31.69 29.29 0.62 o 3 6 0 15.96 14.12 0.42 o 4 6 0 8.17 6.81 0.58 o 5 6 0 0.03 0.13 0.72 o 6 6 0 8.15 5.48 1.06 o 7 6 0 4.50 4.91 1.23 o -8 7 0 32.72 33.10 1.75 o -7 7 0 72.26 79.12 2.03 o -6 7 0 20.35 21.65 0.92 o -5 7 0 66.36 65.05 1.32 o -4 7 0 90.54 84.82 1.79 o -3 7 0 19.78 25.02 0.54 o -2 7 0 61.60 62.52 0.67 o -1 7 0 77.60 61.60 1.17 o 0 7 0 378.62 341.06 3.25 o 1 7 0 0.72 -0.40 0.23 o 2 7 0 198.43 203.36 2.24 o 3 7 0 108.65 110.14 1.04 o 4 7 0 40.89 34.62 1.12 o 5 7 0 16.90 19.10 1.37 o 6 7 0 5.82 6.26 1.28 o -7 8 0 111.73 115.29 2.38 o -6 8 0 2.71 3.47 0.56 o -5 8 0 40.13 40.37 1.18 o -4 8 0 306.42 303.32 5.99 o -3 8 0 52.69 60.17 0.87 o -2 8 0 0.19 -0.12 0.28 o -1 8 0 238.63 241.07 2.49 o 0 8 0 50.28 24.34 0.55 o 1 8 0 128.50 127.05 1.32 o 2 8 0 624.84 610.27 5.91 o 3 8 0 63.49 61.85 1.33 o 4 8 0 4.01 5.38 0.64 o 5 8 0 9.36 7.56 1.11 o 6 8 0 0.20 -0.20 1.06 o -7 9 0 1.77 0.52 0.73 o -6 9 0 1.29 1.36 0.51 o -5 9 0 34.93 34.41 1.06 o -4 9 0 4.51 3.48 0.45 o -3 9 0 1.28 1.03 0.34 o -2 9 0 98.71 95.34 1.30 o -1 9 0 0.08 -0.17 0.33 o 0 9 0 194.65 218.98 1.55 o 1 9 0 105.49 103.71 1.24 o 2 9 0 10.17 12.97 0.62 o 3 9 0 1.88 0.35 0.75 o 4 9 0 4.23 4.94 1.18 o 5 9 0 18.08 19.74 1.74 o -6 10 0 11.24 12.09 0.88 o -5 10 0 74.25 66.33 1.26 o -4 10 0 46.87 42.78 0.89 o -3 10 0 16.14 14.16 0.58 o -2 10 0 8.57 11.76 0.61 o -1 10 0 18.09 20.21 0.65 o 0 10 0 59.33 46.86 0.83 o 1 10 0 4.73 2.02 0.50 o 2 10 0 68.07 65.67 1.51 o 3 10 0 7.16 9.75 1.29 o 4 10 0 2.27 1.89 1.09 o -6 11 0 0.00 -0.23 0.58 o -5 11 0 0.45 0.09 0.50 o -4 11 0 6.28 6.43 0.55 o -3 11 0 1.61 2.11 0.47 o -2 11 0 5.16 4.87 0.56 o -1 11 0 10.85 8.57 0.61 o 0 11 0 9.30 3.55 0.61 o 1 11 0 1.83 2.85 0.56 o 2 11 0 40.79 39.99 1.79 o 3 11 0 2.07 1.44 1.53 o 4 11 0 5.45 6.88 2.07 o -5 12 0 54.74 55.19 1.26 o -4 12 0 24.19 22.45 0.86 o -3 12 0 6.79 7.63 0.64 o -2 12 0 7.05 7.19 0.67 o -1 12 0 5.57 3.32 0.68 o 0 12 0 25.47 32.53 1.28 o 1 12 0 0.14 -0.60 0.55 o 2 12 0 14.61 16.04 1.54 o -3 13 0 4.47 3.86 0.62 o -2 13 0 0.95 0.59 0.61 o -1 13 0 0.21 0.05 0.68 o 0 13 0 2.14 0.49 0.91 o 1 13 0 0.86 -0.58 0.78 o -1 -13 1 8.09 6.00 1.71 o 0 -13 1 28.53 22.17 1.15 o 1 -13 1 19.05 18.94 0.99 o 2 -13 1 0.06 0.05 0.55 o 3 -13 1 0.00 -0.68 0.46 o -3 -12 1 0.34 -0.23 1.44 o -2 -12 1 20.17 18.31 1.52 o -1 -12 1 9.32 5.85 0.76 o 0 -12 1 15.33 20.23 1.03 o 1 -12 1 0.65 0.69 0.57 o 2 -12 1 33.02 33.41 0.98 o 3 -12 1 70.98 72.99 1.18 o 4 -12 1 11.15 13.21 0.62 o 5 -12 1 39.66 41.31 0.95 o -4 -11 1 1.81 2.30 1.84 o -3 -11 1 0.49 -0.16 1.40 o -2 -11 1 61.19 57.56 1.57 o -1 -11 1 13.74 11.75 0.69 o 0 -11 1 0.07 1.69 0.50 o 1 -11 1 18.12 17.56 0.68 o 2 -11 1 2.30 4.20 0.49 o 3 -11 1 29.53 29.68 0.75 o 4 -11 1 0.02 -0.32 0.35 o 5 -11 1 1.20 1.54 0.47 o 6 -11 1 3.13 2.56 0.66 o -5 -10 1 1.59 0.73 1.18 o -4 -10 1 5.42 8.59 1.29 o -3 -10 1 18.42 15.82 1.62 o -2 -10 1 1.04 0.56 0.55 o -1 -10 1 0.28 -0.67 0.44 o 0 -10 1 31.21 17.78 0.70 o 1 -10 1 53.85 49.73 1.04 o 2 -10 1 1.71 1.21 0.36 o 3 -10 1 3.42 3.54 0.34 o 4 -10 1 87.30 83.89 1.42 o 5 -10 1 50.33 50.15 1.12 o 6 -10 1 16.43 16.74 0.92 o -5 -9 1 9.19 10.80 1.68 o -4 -9 1 0.10 -1.15 0.90 o -3 -9 1 6.19 7.47 0.78 o -2 -9 1 0.67 0.97 0.47 o -1 -9 1 398.80 342.11 3.63 o 0 -9 1 262.69 297.20 4.88 o 1 -9 1 3.49 3.70 0.43 o 2 -9 1 248.09 238.47 2.28 o 3 -9 1 261.80 266.15 5.41 o 4 -9 1 5.85 6.32 0.51 o 5 -9 1 36.04 35.68 1.14 o 6 -9 1 11.26 10.64 0.79 o 7 -9 1 8.78 9.21 0.94 o -6 -8 1 3.60 2.52 1.10 o -5 -8 1 43.27 40.26 1.65 o -4 -8 1 28.52 31.05 1.75 o -3 -8 1 88.14 95.61 1.49 o -2 -8 1 684.27 705.14 5.93 o -1 -8 1 21.76 19.56 0.59 o 0 -8 1 94.24 70.16 0.78 o 1 -8 1 55.96 44.01 0.88 o 2 -8 1 94.98 93.57 1.84 o 3 -8 1 505.94 500.78 13.29 o 4 -8 1 8.42 10.79 0.56 o 5 -8 1 14.23 11.49 0.66 o 6 -8 1 11.65 9.86 0.66 o 7 -8 1 60.27 55.64 1.46 o -6 -7 1 48.33 47.04 2.18 o -5 -7 1 42.61 37.60 1.66 o -4 -7 1 133.05 131.21 1.75 o -3 -7 1 0.64 1.07 0.40 o -2 -7 1 26.59 29.44 0.67 o -1 -7 1 2.08 3.07 0.39 o 0 -7 1 43.15 27.98 0.66 o 1 -7 1 87.25 89.27 1.40 o 2 -7 1 0.15 -0.03 0.43 o 3 -7 1 2.07 1.35 0.49 o 4 -7 1 112.93 106.42 2.01 o 5 -7 1 33.81 29.84 0.91 o 6 -7 1 68.20 70.10 1.39 o 7 -7 1 2.86 2.85 0.60 o 8 -7 1 6.15 5.42 1.15 o -7 -6 1 8.63 10.53 1.41 o -6 -6 1 39.36 43.05 1.83 o -5 -6 1 7.20 9.09 1.06 o -4 -6 1 8.54 8.49 0.52 o -3 -6 1 115.81 129.11 0.95 o -2 -6 1 95.02 92.73 0.93 o -1 -6 1 373.02 375.76 4.17 o 0 -6 1 519.37 632.01 6.55 o 1 -6 1 21.18 24.79 0.96 o 2 -6 1 544.24 532.97 4.90 o 3 -6 1 1023.31 1033.99 22.66 o 4 -6 1 276.68 254.84 3.04 o 5 -6 1 324.30 323.32 4.56 o 6 -6 1 31.59 31.32 0.92 o 7 -6 1 74.75 67.56 1.53 o 8 -6 1 2.80 3.66 0.70 o -7 -5 1 21.60 22.99 1.68 o -6 -5 1 13.83 16.62 1.30 o -5 -5 1 12.97 17.54 0.94 o -4 -5 1 534.41 527.35 5.19 o -3 -5 1 256.39 264.95 2.11 o -2 -5 1 625.68 684.91 4.95 o -1 -5 1 601.99 605.20 19.59 o 0 -5 1 455.13 394.61 4.80 o 1 -5 1 1739.12 1927.56 69.82 o 2 -5 1 892.87 915.34 28.66 o 3 -5 1 1319.18 1286.92 14.90 o 4 -5 1 83.56 90.09 1.14 o 5 -5 1 86.16 80.10 1.06 o 6 -5 1 30.00 32.18 0.74 o 7 -5 1 77.78 71.84 1.39 o 8 -5 1 0.06 -0.99 0.78 o -8 -4 1 7.72 5.91 1.30 o -7 -4 1 2.88 2.34 1.03 o -6 -4 1 9.08 5.61 0.93 o -5 -4 1 9.42 4.47 0.57 o -4 -4 1 622.62 635.07 8.72 o -3 -4 1 347.78 389.38 3.52 o -2 -4 1 218.86 268.02 1.98 o -1 -4 1 437.01 390.16 2.71 o 0 -4 1 743.41 873.17 3.31 o 1 -4 1 51.29 78.98 3.12 o 2 -4 1 4.34 3.88 0.38 o 3 -4 1 20.30 15.59 0.46 o 4 -4 1 406.54 398.47 4.75 o 5 -4 1 388.45 369.06 4.40 o 6 -4 1 542.06 548.33 6.36 o 7 -4 1 25.63 24.81 1.08 o 8 -4 1 1.26 0.93 1.03 o -8 -3 1 0.61 0.00 1.10 o -7 -3 1 60.76 62.41 2.05 o -6 -3 1 178.02 185.43 3.10 o -5 -3 1 69.20 70.40 1.14 o -4 -3 1 16.62 17.37 0.47 o -3 -3 1 6.29 6.50 0.30 o -2 -3 1 5.87 1.17 0.18 o -1 -3 1 865.43 1025.67 8.81 o 0 -3 1 1493.40 1600.63 10.38 o 1 -3 1 288.68 274.59 4.95 o 2 -3 1 933.77 904.47 21.20 o 3 -3 1 539.43 594.88 5.52 o 4 -3 1 21.72 14.44 0.41 o 5 -3 1 193.98 193.70 2.35 o 6 -3 1 47.25 42.87 0.88 o 7 -3 1 84.95 78.16 1.92 o 8 -3 1 17.71 19.85 2.21 o -8 -2 1 35.83 32.84 1.93 o -7 -2 1 10.80 12.07 1.55 o -6 -2 1 65.62 62.20 1.48 o -5 -2 1 26.44 34.84 1.08 o -4 -2 1 2095.93 2195.04 17.94 o -3 -2 1 1261.23 1286.01 13.33 o -2 -2 1 1679.16 1840.91 18.09 o -1 -2 1 4409.28 4374.98 21.58 o 0 -2 1 3109.48 3464.13 22.51 o 1 -2 1 1933.76 2235.83 32.36 o 2 -2 1 752.59 858.95 8.48 o 3 -2 1 4113.94 4363.51 45.15 o 4 -2 1 0.05 0.60 0.19 o 5 -2 1 32.99 32.93 0.66 o 6 -2 1 161.28 159.90 2.28 o 7 -2 1 240.64 217.55 4.17 o 8 -2 1 9.96 11.97 1.33 o -8 -1 1 30.16 23.72 1.43 o -7 -1 1 36.98 27.93 1.41 o -6 -1 1 255.43 223.58 3.65 o -5 -1 1 552.01 548.01 6.06 o -4 -1 1 2476.22 2611.80 36.08 o -3 -1 1 542.85 519.75 8.31 o -2 -1 1 35.84 41.27 2.44 o -1 -1 1 614.60 757.37 8.84 o 1 -1 1 1918.79 1605.54 44.00 o 2 -1 1 211.73 153.18 3.38 o 3 -1 1 307.72 289.60 4.40 o 4 -1 1 595.79 600.39 5.55 o 5 -1 1 357.92 346.85 4.69 o 6 -1 1 418.86 423.59 6.72 o 7 -1 1 0.23 0.55 0.85 o 8 -1 1 4.45 4.14 1.13 o -8 0 1 6.16 3.18 1.16 o -7 0 1 0.71 0.97 0.64 o -6 0 1 5.02 6.77 0.60 o -5 0 1 14.17 12.02 0.41 o -4 0 1 482.58 518.47 5.29 o -3 0 1 266.26 318.64 4.69 o -2 0 1 662.43 610.80 7.62 o -1 0 1 2881.54 1994.31 74.51 o 1 0 1 1746.06 1481.20 29.53 o 2 0 1 770.50 646.85 5.83 o 3 0 1 402.83 574.59 5.21 o 4 0 1 197.70 200.11 2.23 o 5 0 1 369.79 361.78 4.51 o 6 0 1 50.25 41.36 1.18 o 7 0 1 108.45 97.33 2.64 o 8 0 1 37.04 35.85 2.03 o -8 1 1 5.68 3.88 1.14 o -7 1 1 0.01 0.56 0.81 o -6 1 1 84.85 67.99 1.21 o -5 1 1 0.00 0.30 0.21 o -4 1 1 2972.45 3244.82 34.83 o -3 1 1 498.83 486.19 4.76 o -2 1 1 669.01 681.03 5.05 o -1 1 1 3215.00 2485.26 76.66 o 0 1 1 134.76 149.76 14.84 o 1 1 1 2508.12 2568.60 113.07 o 2 1 1 3.86 0.39 0.13 o 3 1 1 894.83 874.76 9.43 o 4 1 1 40.16 56.32 0.81 o 5 1 1 21.70 17.76 0.81 o 6 1 1 0.82 2.41 0.64 o 7 1 1 63.76 55.54 1.76 o 8 1 1 19.72 21.38 1.29 o -8 2 1 17.84 14.56 1.35 o -7 2 1 26.74 19.98 1.09 o -6 2 1 68.54 54.61 1.00 o -5 2 1 183.56 176.82 5.85 o -4 2 1 1872.36 1875.88 51.94 o -3 2 1 687.08 629.04 5.93 o -2 2 1 546.11 528.54 9.02 o -1 2 1 2789.28 3369.69 19.85 o 0 2 1 1630.57 1671.21 13.87 o 1 2 1 84.89 86.10 1.07 o 2 2 1 145.61 138.54 1.17 o 3 2 1 0.93 3.71 0.24 o 4 2 1 204.62 218.14 3.17 o 5 2 1 547.62 530.68 6.63 o 6 2 1 768.68 767.05 12.16 o 7 2 1 42.90 41.69 1.74 o 8 2 1 1.04 0.42 0.96 o -8 3 1 2.44 0.08 1.10 o -7 3 1 66.70 57.84 1.27 o -6 3 1 261.59 246.67 3.69 o -5 3 1 223.31 199.10 2.17 o -4 3 1 439.26 445.69 4.98 o -3 3 1 7.91 6.42 0.26 o -2 3 1 962.22 985.76 13.35 o -1 3 1 1136.83 1121.15 8.52 o 0 3 1 104.70 115.98 3.27 o 1 3 1 106.64 113.73 0.99 o 2 3 1 472.33 437.98 3.66 o 3 3 1 625.02 703.52 17.44 o 4 3 1 112.24 111.02 2.09 o 5 3 1 23.11 20.73 0.75 o 6 3 1 1.14 4.36 0.83 o 7 3 1 63.95 60.59 2.31 o 8 3 1 23.71 23.90 1.99 o -8 4 1 9.76 6.43 1.48 o -7 4 1 84.12 70.98 2.22 o -6 4 1 21.21 12.14 0.61 o -5 4 1 3.89 6.31 0.41 o -4 4 1 645.98 687.97 9.08 o -3 4 1 19.28 16.62 0.46 o -2 4 1 584.65 581.60 4.28 o -1 4 1 3.29 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