#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018616.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_2018616_Fobs loop_ _publ_author_name 'Granifo, Juan' 'Gavi\~no, Rub\'en' 'Freire, Eleonora' 'Baggio, Ricardo' _publ_section_title ; Monodentate and bridging behaviour of the sulfur-containing ligand 4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine in two discrete zinc(II) complexes with acetylacetonate ; _journal_coeditor_code FA3281 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m269 _journal_page_last m274 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.342 _cell_angle_gamma 90.000 _cell_length_a 14.1522 _cell_length_b 13.4408 _cell_length_c 23.3887 _exptl_crystal_F_000 1832.00 _reflns_d_resolution_high 0.7326 _[local]_cod_data_source_file fa3281IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_673 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 593.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 11291.13 11532.51 60.76 o 4 0 0 351644.31 288115.75 1313.21 o 5 0 0 149.20 253.39 21.08 o 6 0 0 75922.44 71353.05 590.66 o 7 0 0 4338.04 5244.22 105.12 o 8 0 0 28495.21 26691.40 210.26 o 9 0 0 485.89 491.15 29.58 o 10 0 0 9117.51 9253.02 73.02 o 11 0 0 210.97 192.98 32.59 o 12 0 0 2015.50 1610.45 88.99 o 13 0 0 370.97 326.80 34.25 o 14 0 0 242.88 146.40 83.69 o 15 0 0 423.25 380.25 45.55 o 16 0 0 21.73 -64.70 95.04 o 17 0 0 196.40 95.96 83.76 o 3 1 0 19716.15 21052.35 145.88 o 4 1 0 10533.67 10293.86 77.46 o 5 1 0 80.46 169.43 9.88 o 6 1 0 2316.65 2103.78 24.29 o 7 1 0 41.22 102.42 20.46 o 8 1 0 1753.44 1510.63 35.16 o 9 1 0 309.31 282.65 17.08 o 10 1 0 2313.68 2269.15 49.73 o 11 1 0 589.99 662.07 25.41 o 12 1 0 423.93 410.06 25.17 o 13 1 0 165.34 156.74 19.90 o 14 1 0 515.48 447.44 34.26 o 15 1 0 69.38 49.63 64.75 o 16 1 0 78.28 34.40 58.25 o 17 1 0 23.51 -1.35 79.64 o 3 2 0 5766.74 6329.32 115.36 o 4 2 0 8998.37 9231.69 56.41 o 5 2 0 7308.17 7184.99 67.88 o 6 2 0 63.99 66.77 12.15 o 7 2 0 6757.81 6306.73 50.00 o 8 2 0 256.90 270.82 12.66 o 9 2 0 6232.99 6015.95 75.71 o 10 2 0 2953.23 2915.77 25.25 o 11 2 0 1797.36 1573.99 21.26 o 12 2 0 1659.14 1803.29 39.28 o 13 2 0 363.42 273.43 32.71 o 14 2 0 1310.52 1339.86 45.34 o 15 2 0 56.78 15.91 56.74 o 16 2 0 331.66 454.82 63.46 o 17 2 0 15.61 36.57 79.40 o 1 3 0 931.04 1033.76 12.67 o 2 3 0 79.20 107.08 16.73 o 3 3 0 1114.70 1388.96 24.37 o 4 3 0 94.32 114.64 8.89 o 5 3 0 344.54 448.80 14.33 o 6 3 0 1042.53 1088.78 40.91 o 7 3 0 842.19 888.80 35.35 o 8 3 0 349.29 297.09 17.13 o 9 3 0 1557.24 1391.01 30.00 o 10 3 0 12.12 19.75 17.58 o 11 3 0 1839.26 1835.25 30.92 o 12 3 0 162.76 175.85 21.12 o 13 3 0 979.16 961.33 60.82 o 14 3 0 182.31 106.29 50.03 o 15 3 0 332.89 354.18 54.88 o 16 3 0 9.92 -3.05 56.17 o 17 3 0 175.89 286.33 90.40 o 0 4 0 61.10 71.73 13.30 o 1 4 0 539.72 512.51 9.65 o 2 4 0 30240.65 29262.82 118.42 o 3 4 0 14627.40 15046.81 103.30 o 4 4 0 9148.00 9338.68 59.21 o 5 4 0 8603.01 8947.11 38.41 o 6 4 0 5364.18 5561.96 40.03 o 7 4 0 6187.76 6068.22 84.20 o 8 4 0 606.75 585.11 36.85 o 9 4 0 3371.31 3425.79 52.15 o 10 4 0 275.62 226.06 22.45 o 11 4 0 2000.77 1883.75 46.27 o 12 4 0 0.03 8.24 33.71 o 13 4 0 383.37 351.03 84.44 o 14 4 0 37.51 30.09 55.67 o 15 4 0 33.38 -2.23 51.99 o 16 4 0 8.22 -4.79 58.34 o 1 5 0 1902.98 1906.10 15.18 o 2 5 0 961.45 1065.43 14.58 o 3 5 0 25230.20 25213.06 121.79 o 4 5 0 3284.39 3578.25 52.32 o 5 5 0 10178.30 10694.34 97.80 o 6 5 0 25.22 13.69 11.06 o 7 5 0 2192.73 2233.98 25.17 o 8 5 0 1615.98 1670.98 41.22 o 9 5 0 211.19 160.88 37.30 o 10 5 0 3.47 -14.83 18.27 o 11 5 0 105.72 46.27 20.30 o 12 5 0 2.23 20.94 51.01 o 13 5 0 8.94 13.08 64.45 o 14 5 0 27.13 75.69 87.74 o 15 5 0 18.87 50.48 57.79 o 16 5 0 0.08 30.35 60.47 o 0 6 0 16114.53 17463.72 53.60 o 1 6 0 3242.49 3625.40 28.58 o 2 6 0 9141.50 10639.30 39.86 o 3 6 0 3033.75 3060.82 24.95 o 4 6 0 4851.93 5310.93 47.71 o 5 6 0 1687.89 1745.92 26.68 o 6 6 0 1698.27 2017.37 42.24 o 7 6 0 1980.02 2016.57 29.89 o 8 6 0 141.66 148.77 29.02 o 9 6 0 108.64 116.44 41.91 o 10 6 0 1.57 -30.61 38.70 o 11 6 0 287.95 297.36 31.80 o 12 6 0 408.93 386.05 58.63 o 13 6 0 66.26 132.52 59.65 o 14 6 0 55.34 21.26 73.23 o 15 6 0 0.40 32.47 57.44 o 16 6 0 79.77 81.94 92.90 o 1 7 0 1754.39 1522.19 19.38 o 2 7 0 2772.92 2878.45 24.99 o 3 7 0 4515.52 4500.27 31.24 o 4 7 0 3814.29 3881.65 36.10 o 5 7 0 389.81 322.26 16.57 o 6 7 0 1654.13 1792.86 55.50 o 7 7 0 35.96 44.04 14.16 o 8 7 0 1092.13 1074.81 18.99 o 9 7 0 0.21 -7.41 19.10 o 10 7 0 125.99 105.71 47.88 o 11 7 0 97.56 90.24 42.58 o 12 7 0 578.02 528.03 74.67 o 13 7 0 116.01 90.76 55.86 o 14 7 0 113.69 98.30 83.17 o 15 7 0 126.84 164.44 90.60 o 16 7 0 4.44 20.27 81.11 o 0 8 0 258.84 306.54 17.74 o 1 8 0 99.78 112.15 12.97 o 2 8 0 70.54 119.47 15.84 o 3 8 0 29.60 59.69 15.06 o 4 8 0 1038.99 1163.84 24.45 o 5 8 0 262.57 267.30 19.86 o 6 8 0 15.63 33.15 19.66 o 7 8 0 1490.33 1415.65 55.24 o 8 8 0 16.36 38.24 15.29 o 9 8 0 171.89 178.19 20.89 o 10 8 0 171.87 199.14 40.34 o 11 8 0 2.27 19.02 42.04 o 12 8 0 176.42 189.01 57.86 o 13 8 0 3.62 22.77 53.54 o 14 8 0 3.22 -9.86 53.66 o 15 8 0 18.73 35.50 75.51 o 16 8 0 46.19 45.97 81.30 o 1 9 0 45.89 9.97 12.43 o 2 9 0 5.69 -9.88 17.08 o 3 9 0 1.47 -1.67 15.51 o 4 9 0 60.46 85.60 18.57 o 5 9 0 141.71 185.69 25.47 o 6 9 0 1948.27 1978.22 53.12 o 7 9 0 767.17 766.22 41.01 o 8 9 0 1288.95 1333.45 20.54 o 9 9 0 547.45 560.98 45.47 o 10 9 0 276.04 274.49 46.62 o 11 9 0 951.84 967.78 48.91 o 12 9 0 65.50 43.37 49.47 o 13 9 0 511.72 525.46 64.03 o 14 9 0 2.18 21.33 54.36 o 0 10 0 368.73 404.50 21.60 o 1 10 0 36.00 35.12 13.67 o 2 10 0 1494.90 1446.08 44.80 o 3 10 0 311.28 316.99 21.91 o 4 10 0 1001.47 1061.50 47.01 o 5 10 0 98.67 124.70 23.32 o 6 10 0 415.85 425.25 23.37 o 7 10 0 139.80 134.84 23.66 o 8 10 0 685.35 699.80 28.45 o 9 10 0 152.61 180.14 27.03 o 10 10 0 452.96 493.84 48.58 o 11 10 0 3.22 -26.56 48.13 o 12 10 0 262.46 286.60 46.10 o 13 10 0 0.09 11.23 61.49 o 14 10 0 152.56 163.50 72.23 o 1 11 0 5072.69 5435.50 31.49 o 2 11 0 132.09 157.61 28.20 o 3 11 0 3340.34 3608.15 103.04 o 4 11 0 449.16 464.14 40.61 o 5 11 0 449.30 563.21 28.35 o 6 11 0 428.03 415.45 25.86 o 7 11 0 477.89 556.72 26.73 o 8 11 0 1470.10 1498.62 64.18 o 9 11 0 380.07 429.05 46.54 o 10 11 0 572.11 567.35 48.77 o 11 11 0 35.12 20.16 45.22 o 12 11 0 115.54 76.85 49.50 o 13 11 0 17.46 29.25 72.09 o 0 12 0 4306.11 4463.49 67.58 o 1 12 0 5.48 24.19 22.27 o 2 12 0 2862.81 2953.50 108.17 o 3 12 0 0.71 39.25 26.67 o 4 12 0 2289.79 2349.07 82.23 o 5 12 0 0.54 -4.56 24.48 o 6 12 0 1038.78 1167.57 73.09 o 7 12 0 59.77 47.76 58.62 o 8 12 0 1381.65 1445.51 54.09 o 9 12 0 76.28 45.53 43.08 o 10 12 0 601.85 581.91 51.01 o 11 12 0 47.88 15.04 49.29 o 12 12 0 121.98 116.15 68.98 o 13 12 0 4.54 -29.37 70.31 o 1 13 0 1002.22 958.65 49.40 o 2 13 0 475.25 447.25 31.49 o 3 13 0 1535.04 1488.65 84.21 o 4 13 0 1174.28 1196.70 52.78 o 5 13 0 904.41 935.85 54.04 o 6 13 0 655.56 650.84 66.88 o 7 13 0 624.79 645.37 76.59 o 8 13 0 560.92 642.34 73.07 o 9 13 0 826.72 823.90 54.07 o 10 13 0 368.03 392.31 53.40 o 11 13 0 419.82 485.60 78.07 o 12 13 0 125.23 91.09 69.87 o 0 14 0 11.51 25.54 35.91 o 1 14 0 29.31 49.56 27.93 o 2 14 0 121.83 167.09 37.02 o 3 14 0 193.84 259.61 40.65 o 4 14 0 66.90 94.27 39.51 o 5 14 0 107.12 122.65 45.42 o 6 14 0 6.36 9.88 60.45 o 7 14 0 12.21 22.63 67.99 o 8 14 0 55.55 64.80 73.66 o 9 14 0 22.56 60.65 100.28 o 11 14 0 7.72 8.42 71.71 o 1 15 0 2035.44 1978.35 49.83 o 2 15 0 11.35 64.84 32.77 o 3 15 0 1694.58 1647.12 48.32 o 4 15 0 26.77 80.36 47.31 o 5 15 0 1137.23 1152.99 74.13 o 6 15 0 91.88 58.82 62.02 o 7 15 0 531.61 487.89 69.39 o 0 16 0 495.46 513.85 60.54 o 1 16 0 21.05 54.78 39.56 o 2 16 0 510.95 588.12 43.28 o 3 16 0 32.08 44.69 39.36 o 4 16 0 514.27 550.07 70.99 o 5 16 0 135.86 170.85 68.42 o 1 17 0 42.05 87.72 41.39 o 2 17 0 6.52 45.88 53.05 o 3 17 0 69.64 124.10 63.36 o 0 18 0 39.28 -9.08 64.04 o 1 18 0 3.30 -26.94 59.46 o -17 1 1 60.40 44.72 66.74 o -16 1 1 31.60 48.90 64.93 o -15 1 1 118.28 106.02 51.69 o -14 1 1 108.68 141.42 27.29 o -13 1 1 749.23 691.86 24.40 o -12 1 1 9.98 39.29 24.41 o -11 1 1 1828.61 1819.75 90.18 o -10 1 1 1107.83 1137.39 28.94 o -9 1 1 2140.71 2045.03 27.59 o -8 1 1 4699.23 4643.35 67.49 o -7 1 1 199.14 242.40 14.80 o -6 1 1 3547.03 3119.95 51.96 o -5 1 1 3.99 5.38 11.59 o -4 1 1 12209.25 11895.39 74.29 o -3 1 1 2550.46 2898.70 28.10 o 3 1 1 4115.95 4336.59 35.42 o 4 1 1 13514.23 13433.91 111.69 o 5 1 1 1367.65 1381.49 32.95 o 6 1 1 6311.97 5758.02 34.56 o 7 1 1 22.00 55.70 11.44 o 8 1 1 9957.77 9266.96 83.49 o 9 1 1 715.09 781.33 17.35 o 10 1 1 11729.63 11624.22 176.96 o 11 1 1 39.34 66.64 17.25 o 12 1 1 3404.69 3234.39 88.20 o 13 1 1 24.61 39.10 20.04 o 14 1 1 538.26 487.15 29.07 o 15 1 1 120.77 94.96 54.90 o 16 1 1 122.05 133.27 67.13 o -17 2 1 12.73 29.93 97.90 o -16 2 1 0.03 33.30 59.58 o -15 2 1 38.03 25.25 35.62 o -14 2 1 86.22 108.89 36.40 o -13 2 1 52.95 62.07 19.78 o -12 2 1 6.31 19.64 19.50 o -11 2 1 344.36 318.59 18.75 o -10 2 1 192.74 193.67 17.73 o -9 2 1 91.67 89.62 13.92 o -8 2 1 1.48 1.50 11.44 o -7 2 1 2100.28 2264.29 21.27 o -6 2 1 854.74 932.09 13.03 o -5 2 1 4743.41 5070.04 32.69 o -4 2 1 1074.70 1018.62 16.03 o -3 2 1 13327.50 13852.05 119.79 o 2 2 1 24868.44 23955.74 66.84 o 3 2 1 22134.22 22099.14 221.13 o 4 2 1 786.09 795.66 24.60 o 5 2 1 350.72 442.00 14.08 o 6 2 1 266.97 285.26 8.88 o 7 2 1 2285.32 2813.24 32.51 o 8 2 1 238.56 207.39 10.79 o 9 2 1 1814.01 2044.20 18.84 o 10 2 1 302.25 263.76 15.19 o 11 2 1 672.38 701.24 18.27 o 12 2 1 395.27 335.77 16.51 o 13 2 1 242.11 307.44 34.88 o 14 2 1 15.52 40.90 35.62 o 15 2 1 1.12 3.76 64.14 o 16 2 1 60.38 41.47 60.10 o -17 3 1 129.57 104.63 98.95 o -16 3 1 0.20 -23.34 64.88 o -15 3 1 310.67 436.71 66.36 o -14 3 1 11.61 28.16 58.85 o -13 3 1 1155.49 1176.31 89.17 o -12 3 1 830.47 848.50 32.55 o -11 3 1 2606.67 2666.05 55.64 o -10 3 1 5283.59 5082.84 115.42 o -9 3 1 4116.40 3838.34 27.47 o -8 3 1 6364.71 6184.04 51.08 o -7 3 1 1655.69 1521.57 24.74 o -6 3 1 23785.80 23490.37 96.10 o -5 3 1 3420.99 3564.15 55.14 o -4 3 1 17785.95 16733.86 59.37 o -3 3 1 1737.16 1832.82 25.82 o -2 3 1 36018.64 34227.49 369.46 o -1 3 1 25801.45 26144.62 168.60 o 0 3 1 59488.09 57502.51 832.24 o 1 3 1 5498.47 5499.12 26.32 o 2 3 1 370.59 302.74 17.38 o 3 3 1 7.40 2.78 17.14 o 4 3 1 1394.94 1438.37 37.11 o 5 3 1 2103.61 2105.14 49.84 o 6 3 1 4636.39 4462.33 71.74 o 7 3 1 890.70 796.59 24.72 o 8 3 1 1886.75 1882.57 58.84 o 9 3 1 167.90 184.41 16.92 o 10 3 1 5.18 -4.32 17.60 o 11 3 1 247.90 220.93 21.97 o 12 3 1 67.71 69.74 21.64 o 13 3 1 737.94 670.30 90.89 o 14 3 1 59.99 23.57 62.72 o 15 3 1 539.72 476.74 68.99 o 16 3 1 19.16 -14.35 63.20 o -17 4 1 1.63 -33.23 80.23 o -16 4 1 117.17 132.48 61.30 o -15 4 1 101.95 70.45 61.62 o -14 4 1 1288.39 1278.80 67.19 o -13 4 1 189.93 251.72 57.62 o -12 4 1 777.70 775.76 69.74 o -11 4 1 52.55 80.69 36.18 o -10 4 1 2400.67 2192.52 27.61 o -9 4 1 3475.97 3336.03 52.56 o -8 4 1 2388.13 2271.55 64.68 o -7 4 1 4378.65 4382.70 36.50 o -6 4 1 5019.83 4847.31 43.02 o -5 4 1 13458.93 13118.71 105.29 o -4 4 1 1248.38 1344.12 32.03 o -3 4 1 10942.53 10443.08 134.98 o -2 4 1 16637.30 16906.62 117.45 o -1 4 1 9227.45 8733.22 39.64 o 0 4 1 15173.89 15816.66 91.92 o 1 4 1 6634.43 6828.29 18.75 o 2 4 1 622.30 650.06 11.65 o 3 4 1 200.44 171.16 16.48 o 4 4 1 1305.90 1406.44 34.16 o 5 4 1 239.78 266.85 10.21 o 6 4 1 19.41 33.21 8.95 o 7 4 1 23.19 37.98 29.60 o 8 4 1 146.18 96.23 22.93 o 9 4 1 99.09 84.85 28.07 o 10 4 1 1286.52 1146.74 52.95 o 11 4 1 977.03 885.45 29.68 o 12 4 1 196.81 158.20 32.59 o 13 4 1 5.75 9.95 70.48 o 14 4 1 53.90 43.25 59.60 o 15 4 1 2.42 -46.62 63.45 o 16 4 1 111.98 51.10 62.40 o -16 5 1 255.88 279.68 63.85 o -15 5 1 17.43 4.05 57.03 o -14 5 1 439.19 535.45 57.50 o -13 5 1 0.23 -17.66 75.55 o -12 5 1 124.28 115.55 37.41 o -11 5 1 2.80 1.28 17.84 o -10 5 1 13.85 5.40 18.08 o -9 5 1 50.10 23.44 17.00 o -8 5 1 290.90 257.87 19.21 o -7 5 1 16.15 18.36 16.16 o -6 5 1 548.73 544.74 12.81 o -5 5 1 18.98 25.98 20.16 o -4 5 1 663.87 730.90 19.76 o -3 5 1 11195.32 10842.37 65.35 o -2 5 1 843.57 711.11 13.62 o -1 5 1 11835.38 12346.88 54.63 o 0 5 1 8774.09 9381.77 37.10 o 1 5 1 5360.97 4857.05 39.15 o 2 5 1 3891.04 3768.95 20.18 o 3 5 1 6836.36 6548.70 63.29 o 4 5 1 7835.53 7609.52 42.35 o 5 5 1 5097.52 4999.55 44.21 o 6 5 1 2360.40 2181.29 29.02 o 7 5 1 2690.60 2389.00 66.25 o 8 5 1 6583.25 6193.23 101.21 o 9 5 1 668.67 662.13 28.36 o 10 5 1 2192.47 2267.76 34.91 o 11 5 1 22.88 5.65 21.13 o 12 5 1 3130.05 2793.63 68.62 o 13 5 1 169.73 197.37 83.96 o 14 5 1 572.89 575.49 76.44 o 15 5 1 26.75 33.02 58.74 o 16 5 1 203.13 201.43 67.93 o -16 6 1 10.73 18.56 57.13 o -15 6 1 650.89 753.85 68.17 o -14 6 1 284.39 276.50 58.30 o -13 6 1 809.55 594.90 82.74 o -12 6 1 0.99 -19.87 55.68 o -11 6 1 900.84 836.27 47.02 o -10 6 1 85.79 62.24 16.12 o -9 6 1 1228.85 1200.04 24.49 o -8 6 1 1579.21 1534.15 35.50 o -7 6 1 3220.97 3376.39 75.63 o -6 6 1 1036.07 1089.79 21.96 o -5 6 1 1166.40 1433.24 28.37 o -4 6 1 801.34 803.87 20.33 o -3 6 1 4981.12 5421.78 38.26 o -2 6 1 4183.70 4204.39 38.05 o -1 6 1 26349.12 29465.21 162.90 o 0 6 1 3210.42 3369.86 25.55 o 1 6 1 23292.34 24789.23 97.72 o 2 6 1 5521.21 5529.99 46.62 o 3 6 1 18209.41 18752.71 139.92 o 4 6 1 15497.11 16561.55 51.75 o 5 6 1 9347.09 9560.68 61.67 o 6 6 1 6613.81 6774.74 61.08 o 7 6 1 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