#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019043.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_2019043_Fobs loop_ _publ_author_name 'Zhao, Hang-Ju' 'Ma, Jian-Ping' 'Liu, Qi-Kui' 'Dong, Yu-Bin' _publ_section_title ; Zn^II^ and Cu^II^ complexes generated from 5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3H)-thione ; _journal_coeditor_code KY3029 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 716 _journal_page_last 720 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.751 _cell_angle_beta 110.223 _cell_angle_gamma 106.204 _cell_length_a 12.0125 _cell_length_b 13.2246 _cell_length_c 14.4019 _exptl_crystal_F_000 966.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ky3029IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 130401cm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.56 _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 0 0 -1 5935.36 3197.90 37.98 o 0 0 -2 3511.49 3975.15 50.20 o 0 0 -3 4239.59 4294.36 60.51 o 0 0 -4 4413.88 4429.44 69.21 o 0 0 -5 1699.35 1588.55 45.93 o 0 0 -6 196.48 238.87 22.76 o 0 0 -7 185.79 244.64 24.95 o 0 0 -8 406.22 479.88 34.46 o 0 0 -9 2632.22 2383.20 74.69 o 0 0 -10 184.57 235.47 29.10 o 0 0 -11 481.63 459.94 38.50 o 0 0 -12 2045.39 1895.83 77.40 o 0 0 -13 1282.68 1369.62 69.90 o 0 0 -14 173.87 176.81 32.39 o 0 0 -15 4.68 13.89 22.30 o 0 1 -16 29.45 68.41 32.79 o 0 1 -15 28.81 12.51 22.24 o 0 1 -14 7.01 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57.98 o -9 10 4 51.99 49.22 22.24 o -9 10 3 104.18 61.26 22.82 o -9 10 2 222.16 184.53 31.87 o -9 10 1 822.02 723.59 56.13 o -9 10 0 977.44 909.97 62.70 o -9 10 -1 309.20 310.51 38.04 o -9 10 -2 25.90 29.97 19.36 o -9 10 -3 1844.55 1756.71 87.42 o -9 10 -4 462.85 455.62 46.22 o -9 10 -5 0.06 -0.35 16.77 o -9 10 -6 225.56 248.73 36.42 o -9 10 -7 407.27 399.08 43.16 o -9 10 -8 189.93 236.91 35.79 o -9 9 12 918.61 793.55 70.37 o -9 9 11 119.63 125.17 36.71 o -9 9 10 2.96 8.76 23.86 o -9 9 9 406.07 469.39 53.36 o -9 9 8 602.32 568.17 54.34 o -9 9 7 27.63 16.08 20.69 o -9 9 6 49.71 58.61 23.40 o -9 9 5 747.87 682.79 55.32 o -9 9 4 215.96 217.90 34.40 o -9 9 3 19.76 14.35 17.92 o -9 9 2 170.12 157.85 28.47 o -9 9 1 224.43 168.34 28.81 o -9 9 0 1178.01 1134.72 66.39 o -9 9 -1 74.54 96.76 25.13 o -9 9 -2 37.37 53.71 20.92 o -9 9 -3 418.93 359.89 39.94 o -9 9 -4 545.98 438.44 43.86 o -9 9 -5 501.35 435.50 43.51 o -9 9 -6 152.07 186.66 32.10 o -9 9 -7 142.00 157.21 29.16 o -9 9 -8 6.01 11.18 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513.65 42.76 o -10 3 5 813.87 879.88 53.36 o -10 3 4 66.88 97.28 22.07 o -10 3 3 648.31 659.28 47.03 o -10 3 2 367.01 396.78 38.90 o -10 3 1 991.72 991.28 59.76 o -10 3 0 772.26 846.52 55.38 o -10 3 -1 62.69 85.23 23.57 o -10 3 -2 2254.25 2121.79 87.14 o -10 2 9 733.55 706.77 47.72 o -10 2 8 711.77 818.57 50.66 o -10 2 7 24.10 31.00 18.73 o -10 2 6 23.00 44.37 18.50 o -10 2 5 83.33 80.39 20.69 o -10 2 4 1003.03 935.15 53.94 o -10 2 3 32.98 38.73 17.92 o -10 2 2 2169.81 2289.73 87.88 o -10 2 1 1295.60 1219.38 64.95 o -10 2 0 80.53 75.72 21.96 o -10 1 8 15.73 6.11 15.10 o -10 1 7 257.83 278.06 31.52 o -10 1 6 301.67 293.97 31.75 o -10 1 5 163.58 179.86 26.34 o -10 1 4 835.55 756.85 49.50 o -10 1 3 358.90 340.93 35.56 o -10 1 2 11.11 19.88 16.42 o -10 1 1 27.63 23.92 16.60 o -10 0 7 394.23 473.37 38.44 o -10 0 6 765.25 677.26 45.30 o -10 0 5 50.55 55.61 19.94 o -10 0 4 4309.07 4150.75 113.41 o -10 0 3 620.50 636.23 47.31 o -10 -1 6 35.17 49.22 19.25 o -10 -1 5 2093.57 2047.05 77.63 o -10 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-2 10 50.74 15.44 27.60 o -13 -2 9 45.44 118.02 34.75 o -13 -2 8 661.50 673.05 65.93 o -13 -2 7 118.16 155.25 36.54 o -13 -2 6 11.62 12.68 24.84 o -13 -3 10 52.48 45.58 34.29 o -13 -3 9 7.47 54.81 27.03 o -13 -3 8 363.31 523.50 59.59 o -14 6 10 96.65 81.03 31.58 o -14 5 10 8.62 24.72 26.16 o -14 4 11 121.03 146.15 40.11 o -14 4 10 450.49 535.61 59.88 o -14 4 9 252.23 213.98 44.32 o -14 3 11 117.29 144.48 40.51 o -14 3 10 114.89 148.05 38.32 o -14 3 9 50.73 77.51 33.02 o -14 2 11 377.10 460.80 59.30 o -14 2 10 551.23 540.39 61.55 o -14 2 9 1774.10 1911.10 108.29 o -14 1 10 91.77 119.87 37.92 o -14 1 9 371.72 421.73 55.50 o -14 1 8 159.67 156.35 39.65 o -14 0 10 138.79 171.22 41.95 o -14 0 9 0.84 4.26 26.05 o -14 0 8 2.89 2.71 26.39 o -14 0 7 34.87 48.52 30.72 o