#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019042.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_2019042_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.125 _cell_angle_gamma 90.000 _cell_length_a 7.8239 _cell_length_b 11.0330 _cell_length_c 21.6774 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ky3029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61024am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 5621.58 6028.92 211.66 o 4 0 0 1958.45 1887.69 99.75 o 6 0 0 1242.78 1295.22 94.25 o 8 0 0 650.47 615.11 89.85 o 1 1 0 3409.68 3669.44 73.58 o 2 1 0 2625.92 2559.68 72.89 o 3 1 0 1079.19 1017.47 65.78 o 4 1 0 146.10 130.78 20.14 o 5 1 0 406.71 411.85 39.44 o 6 1 0 274.15 250.06 34.61 o 7 1 0 167.75 142.86 79.96 o 8 1 0 72.49 85.80 64.57 o 9 1 0 23.52 43.65 28.96 o 0 2 0 3341.74 3323.57 83.75 o 1 2 0 9695.37 10613.15 200.15 o 2 2 0 8194.33 8744.24 212.93 o 3 2 0 526.12 537.67 63.61 o 4 2 0 85.49 102.99 18.55 o 5 2 0 1388.78 1143.52 80.29 o 6 2 0 347.06 426.03 45.60 o 7 2 0 679.63 668.76 61.23 o 8 2 0 250.19 289.74 47.37 o 9 2 0 66.45 111.26 39.69 o 1 3 0 2551.59 2701.41 63.66 o 2 3 0 1720.34 1696.45 51.85 o 3 3 0 323.50 369.86 30.84 o 4 3 0 2915.69 2589.35 89.60 o 5 3 0 642.23 600.57 47.64 o 6 3 0 171.81 227.88 35.08 o 7 3 0 412.61 389.00 48.11 o 8 3 0 592.49 642.81 66.62 o 9 3 0 17.58 41.89 31.52 o 0 4 0 10437.91 10345.05 245.82 o 1 4 0 9316.85 9506.99 190.28 o 2 4 0 2368.63 2387.54 64.05 o 3 4 0 1541.74 1648.07 53.85 o 4 4 0 127.11 156.30 62.33 o 5 4 0 1202.79 1175.39 61.20 o 6 4 0 2667.25 2416.34 100.53 o 7 4 0 171.37 123.04 32.90 o 8 4 0 320.10 427.80 62.48 o 1 5 0 1312.81 1241.73 43.36 o 2 5 0 1435.34 1358.28 47.59 o 3 5 0 51.71 29.26 14.18 o 4 5 0 14.09 3.91 13.86 o 5 5 0 622.93 586.65 50.94 o 6 5 0 12.66 11.90 17.81 o 7 5 0 1.66 14.22 22.96 o 8 5 0 132.09 130.25 37.89 o 0 6 0 16255.31 16226.94 383.57 o 1 6 0 1227.97 1177.44 45.43 o 2 6 0 801.57 804.05 42.20 o 3 6 0 473.06 438.34 34.92 o 4 6 0 132.77 161.01 28.20 o 5 6 0 426.68 356.68 42.25 o 6 6 0 620.06 534.15 55.31 o 7 6 0 56.34 89.29 28.37 o 8 6 0 691.49 656.61 104.44 o 1 7 0 466.51 508.78 28.83 o 2 7 0 4.34 16.54 14.79 o 3 7 0 2872.01 2856.22 87.49 o 4 7 0 38.69 34.36 21.25 o 5 7 0 135.10 207.86 48.85 o 6 7 0 0.09 7.89 21.40 o 7 7 0 12.13 6.45 34.89 o 0 8 0 457.38 463.60 41.89 o 1 8 0 725.74 686.52 35.07 o 2 8 0 76.71 75.07 33.70 o 3 8 0 295.95 345.21 79.44 o 4 8 0 41.24 41.67 23.84 o 5 8 0 409.79 481.05 55.52 o 6 8 0 55.85 109.59 34.34 o 7 8 0 520.11 687.49 72.55 o 1 9 0 75.74 73.42 20.64 o 2 9 0 483.54 510.39 42.98 o 3 9 0 31.60 54.29 25.91 o 4 9 0 520.53 539.74 60.24 o 5 9 0 20.83 10.17 29.46 o 6 9 0 42.58 54.42 29.17 o 0 10 0 1739.19 1668.12 122.54 o 1 10 0 103.42 113.23 32.48 o 2 10 0 230.80 245.73 32.74 o 3 10 0 199.34 236.54 33.17 o 4 10 0 16.84 17.28 27.56 o 5 10 0 190.06 242.17 117.77 o 6 10 0 577.04 582.36 67.51 o 1 11 0 3.23 29.00 25.53 o 2 11 0 31.08 39.40 57.90 o 3 11 0 297.47 341.53 46.66 o 4 11 0 163.49 205.73 67.86 o 5 11 0 35.24 49.64 38.26 o 0 12 0 36.30 60.17 44.27 o 1 12 0 62.06 115.48 35.36 o 2 12 0 410.90 455.53 59.56 o 3 12 0 0.13 38.84 41.92 o 4 12 0 6.60 28.59 58.85 o 1 13 0 72.90 165.27 41.87 o 2 13 0 81.22 82.17 35.74 o -9 0 1 129.74 163.36 57.31 o -7 0 1 36.97 14.44 26.02 o -5 0 1 2258.71 2175.78 118.80 o -3 0 1 1431.14 1470.90 76.37 o 1 0 1 46880.03 49172.00 878.05 o 3 0 1 156.72 162.68 19.05 o 5 0 1 3605.79 3483.47 164.68 o 7 0 1 1306.88 1363.53 106.49 o 9 0 1 9.00 38.84 40.97 o -9 1 1 20.12 28.49 27.93 o -8 1 1 153.47 212.32 40.10 o -7 1 1 1384.44 1410.94 93.88 o -6 1 1 434.54 432.89 45.70 o -5 1 1 175.45 208.98 29.69 o -4 1 1 4428.22 4634.26 135.10 o -3 1 1 20.27 18.28 9.27 o -2 1 1 31470.57 33266.33 750.24 o -1 1 1 1097.03 1265.24 28.88 o 0 1 1 2386.61 2472.72 42.60 o 1 1 1 126.16 138.99 6.59 o 2 1 1 5865.42 5932.15 92.45 o 3 1 1 506.97 477.96 21.05 o 4 1 1 3493.58 3396.34 152.29 o 5 1 1 1225.78 1225.07 59.62 o 6 1 1 2083.27 1985.91 86.29 o 7 1 1 0.28 -23.34 18.05 o 8 1 1 1.21 -2.70 22.71 o 9 1 1 18.23 58.62 28.52 o -9 2 1 43.88 97.08 62.62 o -8 2 1 234.06 250.99 44.00 o -7 2 1 1.93 9.00 20.44 o -6 2 1 1751.11 1840.44 82.98 o -5 2 1 475.20 416.04 57.60 o -4 2 1 850.11 825.33 50.86 o -3 2 1 438.98 373.95 60.35 o -2 2 1 8789.83 9222.21 223.56 o -1 2 1 24772.45 26983.28 425.28 o 0 2 1 18126.32 19578.17 309.66 o 1 2 1 681.23 643.35 15.48 o 2 2 1 49.44 58.56 6.43 o 3 2 1 225.29 236.52 20.00 o 4 2 1 34.93 12.38 11.18 o 5 2 1 143.85 127.48 24.59 o 6 2 1 1219.38 1197.23 68.15 o 7 2 1 84.46 75.88 26.38 o 8 2 1 272.04 320.65 47.96 o 9 2 1 118.96 136.89 46.54 o -9 3 1 193.17 218.01 43.01 o -8 3 1 1.63 13.56 23.86 o -7 3 1 397.14 451.03 51.64 o -6 3 1 86.88 83.67 23.20 o -5 3 1 7.14 25.98 15.21 o -4 3 1 952.79 942.33 65.85 o -3 3 1 7650.97 7669.32 155.26 o -2 3 1 11.36 5.51 9.00 o -1 3 1 7622.21 8023.83 135.31 o 0 3 1 3604.91 3877.70 98.75 o 1 3 1 152.15 131.04 8.70 o 2 3 1 1423.46 1395.23 36.88 o 3 3 1 4088.18 3733.43 90.64 o 4 3 1 1222.55 1203.25 55.14 o 5 3 1 2264.38 2272.07 88.58 o 6 3 1 409.26 506.93 53.87 o 7 3 1 422.20 498.63 55.13 o 8 3 1 212.75 162.71 45.99 o 9 3 1 269.94 279.38 50.62 o -8 4 1 97.00 165.12 39.50 o -7 4 1 71.41 77.80 27.07 o -6 4 1 257.44 246.38 35.96 o -5 4 1 1188.98 1175.73 61.15 o -4 4 1 49.20 54.85 26.16 o -3 4 1 1535.74 1600.76 91.79 o -2 4 1 1531.09 1295.37 52.13 o -1 4 1 279.17 295.20 20.72 o 0 4 1 18697.67 19085.93 274.80 o 1 4 1 2400.99 2348.21 53.31 o 2 4 1 11.23 12.87 9.10 o 3 4 1 66.47 87.67 17.00 o 4 4 1 136.14 143.03 24.59 o 5 4 1 1080.59 884.30 100.62 o 6 4 1 630.83 586.79 58.85 o 7 4 1 81.97 111.30 48.41 o 8 4 1 383.18 417.47 56.26 o -8 5 1 418.88 388.47 53.61 o -7 5 1 17.50 25.33 29.97 o -6 5 1 81.93 126.08 30.46 o -5 5 1 712.68 724.99 55.89 o -4 5 1 1694.96 1591.27 141.85 o -3 5 1 1006.63 1034.64 105.02 o -2 5 1 8431.93 8221.52 174.20 o -1 5 1 1095.65 1173.84 43.13 o 0 5 1 2769.70 2807.60 61.27 o 1 5 1 1050.16 1020.81 39.17 o 2 5 1 6433.78 6405.25 215.95 o 3 5 1 1.62 6.14 12.10 o 4 5 1 1494.58 1195.10 60.70 o 5 5 1 109.97 147.93 29.62 o 6 5 1 290.05 269.99 39.17 o 7 5 1 10.06 33.62 26.29 o 8 5 1 49.74 59.49 57.75 o -8 6 1 42.83 44.02 43.17 o -7 6 1 218.21 217.86 40.34 o -6 6 1 6.47 4.10 19.54 o -5 6 1 450.92 443.57 47.80 o -4 6 1 20.57 9.04 34.59 o -3 6 1 701.87 738.98 42.62 o -2 6 1 8.66 16.89 13.00 o -1 6 1 4423.13 4130.16 101.75 o 0 6 1 95.28 136.34 16.04 o 1 6 1 1606.28 1494.48 42.71 o 2 6 1 22.94 27.18 15.32 o 3 6 1 334.79 362.23 32.15 o 4 6 1 2160.67 2032.87 70.27 o 5 6 1 1081.17 955.96 113.38 o 6 6 1 437.56 441.52 51.46 o 7 6 1 491.74 504.67 57.99 o 8 6 1 32.25 29.03 32.31 o -8 7 1 53.12 33.62 48.85 o -7 7 1 260.48 272.18 44.14 o -6 7 1 8.16 20.66 21.46 o -5 7 1 229.32 294.99 41.24 o -4 7 1 319.93 380.10 45.42 o -3 7 1 619.84 610.38 42.13 o -2 7 1 4558.34 4093.68 107.84 o -1 7 1 285.24 268.89 31.80 o 0 7 1 2.43 2.75 11.02 o 1 7 1 2379.62 2388.32 60.70 o 2 7 1 5.46 24.71 15.44 o 3 7 1 2146.59 2116.01 88.30 o 4 7 1 1379.65 1365.97 60.52 o 5 7 1 143.55 97.49 28.42 o 6 7 1 426.63 579.89 59.30 o 7 7 1 0.42 11.52 24.81 o -7 8 1 24.84 10.38 26.90 o -6 8 1 804.77 769.28 69.76 o -5 8 1 169.65 215.45 38.16 o -4 8 1 3.02 13.24 22.50 o -3 8 1 566.01 534.17 51.67 o -2 8 1 1036.25 1047.47 77.83 o -1 8 1 456.35 463.15 30.14 o 0 8 1 1105.01 1063.24 40.78 o 1 8 1 388.15 313.12 31.35 o 2 8 1 6.04 -0.96 24.81 o 3 8 1 0.39 -5.83 31.70 o 4 8 1 0.76 -16.01 14.74 o 5 8 1 238.03 217.83 38.34 o 6 8 1 797.08 843.88 91.35 o 7 8 1 4.94 -1.40 60.94 o -6 9 1 98.83 69.41 33.35 o -5 9 1 54.69 57.16 36.17 o -4 9 1 264.40 309.84 45.21 o -3 9 1 482.90 561.10 54.82 o -2 9 1 246.19 314.45 46.56 o -1 9 1 930.21 910.65 51.53 o 0 9 1 245.47 220.77 29.01 o 1 9 1 1305.10 1223.06 57.14 o 2 9 1 55.79 51.70 20.85 o 3 9 1 79.88 133.05 26.03 o 4 9 1 462.54 475.41 45.13 o 5 9 1 213.83 333.74 48.40 o 6 9 1 72.54 50.79 82.63 o -6 10 1 23.46 78.79 34.86 o -5 10 1 12.13 23.22 26.73 o -4 10 1 10.56 59.39 28.60 o -3 10 1 122.70 154.27 46.24 o -2 10 1 109.72 119.43 25.69 o -1 10 1 14.34 53.71 32.54 o 0 10 1 458.12 528.20 56.62 o 1 10 1 836.17 878.51 63.93 o 2 10 1 1513.73 1520.31 68.47 o 3 10 1 45.55 74.20 24.58 o 4 10 1 19.25 15.28 26.32 o 5 10 1 833.16 795.65 143.21 o 6 10 1 46.08 72.49 32.52 o -5 11 1 58.34 59.04 46.98 o -4 11 1 116.84 91.26 40.62 o -3 11 1 45.98 76.37 48.37 o -2 11 1 1251.21 1260.71 135.36 o -1 11 1 187.68 205.39 38.82 o 0 11 1 191.15 216.28 54.53 o 1 11 1 104.61 137.23 35.39 o 2 11 1 43.93 120.36 40.71 o 3 11 1 2.54 13.85 20.54 o 4 11 1 198.85 328.03 58.94 o 5 11 1 68.27 96.24 39.05 o -4 12 1 2.27 73.40 48.14 o -3 12 1 16.59 113.45 54.31 o -2 12 1 0.12 -12.27 26.56 o -1 12 1 471.79 646.52 68.98 o 0 12 1 10.56 71.90 31.23 o 1 12 1 2.31 44.48 28.31 o 2 12 1 207.17 257.85 47.87 o 3 12 1 21.27 49.62 31.75 o 4 12 1 132.09 120.39 50.44 o -2 13 1 7.84 37.40 33.17 o -1 13 1 101.71 178.07 41.57 o 0 13 1 0.04 16.99 31.88 o 1 13 1 1.31 -7.56 27.98 o 2 13 1 1.58 0.93 34.60 o -8 0 2 92.65 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131.80 179.17 21.55 o -2 2 2 824.93 823.05 24.65 o -1 2 2 8946.98 9357.04 218.91 o 0 2 2 6351.33 6999.97 141.94 o 1 2 2 638.79 573.80 19.21 o 2 2 2 2082.67 2078.26 39.84 o 3 2 2 14.14 2.88 6.07 o 4 2 2 564.06 679.59 52.16 o 5 2 2 57.43 64.21 18.72 o 6 2 2 27.80 48.24 26.79 o 7 2 2 988.13 992.33 187.18 o 8 2 2 68.42 36.07 36.09 o 9 2 2 104.14 145.22 41.60 o -9 3 2 236.41 296.38 50.34 o -8 3 2 400.21 390.63 57.82 o -7 3 2 35.93 28.04 28.00 o -6 3 2 22.50 29.40 20.21 o -5 3 2 225.99 238.18 30.29 o -4 3 2 8460.11 8240.63 219.31 o -3 3 2 834.05 953.69 30.20 o -2 3 2 6653.99 6678.98 135.21 o -1 3 2 1396.44 1431.22 32.49 o 0 3 2 3804.24 4060.51 73.64 o 1 3 2 3272.29 3255.40 56.22 o 2 3 2 367.43 364.34 15.48 o 3 3 2 2005.86 1982.91 42.25 o 4 3 2 8759.30 8028.90 214.06 o 5 3 2 103.72 118.23 23.82 o 6 3 2 2805.50 2635.69 105.06 o 7 3 2 32.61 10.09 20.65 o 8 3 2 276.67 277.28 47.68 o 9 3 2 116.91 102.83 60.54 o -9 4 2 16.04 7.45 29.91 o -8 4 2 37.46 64.43 30.67 o -7 4 2 102.39 137.99 32.99 o -6 4 2 12.48 11.59 20.19 o -5 4 2 1174.58 1179.31 61.43 o -4 4 2 3116.71 3257.00 122.13 o -3 4 2 259.53 257.84 59.99 o -2 4 2 50.70 56.28 7.25 o -1 4 2 10396.68 10428.66 175.93 o 0 4 2 701.11 725.45 23.13 o 1 4 2 34.66 60.08 7.85 o 2 4 2 506.99 493.07 24.71 o 3 4 2 1682.31 1654.31 47.10 o 4 4 2 33.97 36.74 14.17 o 5 4 2 130.41 130.96 27.20 o 6 4 2 86.05 89.84 26.76 o 7 4 2 126.14 146.20 34.43 o 8 4 2 14.83 -18.82 31.81 o -8 5 2 114.48 98.65 32.83 o -7 5 2 437.59 441.70 53.02 o -6 5 2 50.67 88.93 25.61 o -5 5 2 1085.51 944.11 61.87 o -4 5 2 807.56 737.95 51.17 o -3 5 2 8057.31 7610.22 206.87 o -2 5 2 1734.73 1743.07 81.68 o -1 5 2 6795.18 6826.57 123.78 o 0 5 2 2226.85 2324.08 47.03 o 1 5 2 186.24 151.42 12.74 o 2 5 2 40.96 46.27 7.98 o 3 5 2 8917.56 8492.23 184.17 o 4 5 2 408.95 412.53 34.02 o 5 5 2 2211.19 2218.87 95.71 o 6 5 2 264.96 278.36 40.89 o 7 5 2 198.72 166.95 36.15 o 8 5 2 152.50 97.67 76.77 o -8 6 2 22.74 54.63 30.83 o -7 6 2 4.67 14.79 22.08 o -6 6 2 366.38 338.52 43.18 o -5 6 2 2.95 26.31 18.78 o -4 6 2 1242.25 1178.08 81.02 o -3 6 2 1438.25 1414.35 66.88 o -2 6 2 22.54 52.66 15.31 o -1 6 2 179.28 189.82 21.71 o 0 6 2 4541.65 4520.49 91.08 o 1 6 2 686.66 700.69 29.34 o 2 6 2 2147.01 2187.30 68.76 o 3 6 2 472.12 480.85 48.53 o 4 6 2 35.18 47.47 17.33 o 5 6 2 0.48 -10.41 17.36 o 6 6 2 143.53 203.92 37.23 o 7 6 2 2.21 6.13 23.90 o 8 6 2 202.43 238.19 48.71 o -8 7 2 223.37 288.41 50.60 o -7 7 2 14.42 44.04 26.53 o -6 7 2 61.83 67.88 24.22 o -5 7 2 7.34 3.20 40.71 o -4 7 2 1239.98 1160.85 68.23 o -3 7 2 528.12 485.23 47.49 o -2 7 2 1098.21 1060.42 46.94 o -1 7 2 927.50 891.59 43.17 o 0 7 2 203.63 233.14 23.44 o 1 7 2 1499.02 1477.30 45.30 o 2 7 2 979.32 1013.33 51.26 o 3 7 2 768.39 796.13 86.22 o 4 7 2 3880.93 3771.13 109.20 o 5 7 2 245.51 205.94 35.09 o 6 7 2 0.75 31.14 23.48 o 7 7 2 229.88 231.59 82.12 o -7 8 2 15.57 7.60 29.68 o -6 8 2 537.02 451.69 73.11 o -5 8 2 216.33 204.45 51.23 o -4 8 2 274.09 272.13 40.90 o -3 8 2 127.53 139.72 31.76 o -2 8 2 167.64 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