#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019037.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_2019037_Fobs loop_ _publ_author_name 'Harvey, Miguel Angel' 'Suarez, Sebasti\'an' 'Doctorovich, Fabio' 'Baggio, Ricardo' _publ_section_title ; Two isomorphous transition metal complexes displaying a coordinated tetrathionate unit: bis(4,4'-dimethyl-2,2'-bipyridine-\k^2^N,N')(tetrathionato-\k^2^S,S')cadmium(II) dimethylformamide disolvate and the zinc(II) analogue ; _journal_coeditor_code FN3139 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 745 _journal_page_last 749 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.956 _cell_angle_gamma 90.000 _cell_length_a 20.8508 _cell_length_b 10.8334 _cell_length_c 16.9888 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file fn3139IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_1246 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 534.56 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 1885.40 2205.11 74.94 o 6 0 0 1492.30 1484.33 57.86 o 8 0 0 9026.31 9042.40 179.08 o 10 0 0 12218.66 12088.79 362.04 o 12 0 0 21670.23 19792.59 402.39 o 14 0 0 22765.40 20920.22 447.09 o 16 0 0 5224.39 5264.26 212.37 o 18 0 0 948.56 996.92 119.44 o 20 0 0 1695.23 1596.39 226.27 o 22 0 0 218.93 428.22 151.78 o 24 0 0 1175.56 1482.15 240.95 o 5 1 0 131.37 116.42 21.03 o 7 1 0 623.35 525.09 30.55 o 9 1 0 1778.66 1948.08 64.83 o 11 1 0 46.81 45.18 24.50 o 13 1 0 17.58 45.02 23.31 o 15 1 0 60.04 64.39 26.48 o 17 1 0 2783.44 2583.68 146.32 o 19 1 0 2476.13 2445.86 215.96 o 21 1 0 307.33 372.03 131.52 o 23 1 0 5.59 -36.94 80.17 o 25 1 0 81.24 235.38 117.77 o 0 2 0 25467.40 23930.01 419.75 o 2 2 0 644.68 691.04 48.16 o 4 2 0 52510.72 54754.39 338.28 o 6 2 0 44993.54 47970.68 311.15 o 8 2 0 6004.31 5640.98 153.28 o 10 2 0 5827.54 5286.67 155.25 o 12 2 0 96.92 25.37 65.73 o 14 2 0 1742.30 1796.14 109.34 o 16 2 0 1621.54 1635.70 92.03 o 18 2 0 4532.58 4486.88 204.07 o 20 2 0 4639.71 4135.50 336.83 o 22 2 0 268.56 419.30 125.81 o 24 2 0 44.32 125.35 94.22 o 1 3 0 20674.34 20302.08 368.01 o 3 3 0 5091.24 5309.65 137.71 o 5 3 0 8819.44 9375.35 225.99 o 7 3 0 3605.42 3421.39 123.07 o 9 3 0 2899.29 3316.13 127.48 o 11 3 0 542.24 585.36 68.45 o 13 3 0 7893.78 7784.00 228.44 o 15 3 0 1323.60 1143.33 96.89 o 17 3 0 631.66 563.79 99.27 o 19 3 0 162.89 131.03 105.11 o 21 3 0 39.99 29.75 89.17 o 23 3 0 37.82 38.19 102.83 o 0 4 0 17807.90 16449.39 398.65 o 2 4 0 2462.34 2574.53 100.39 o 4 4 0 486.41 665.02 82.90 o 6 4 0 3.97 -26.10 56.50 o 8 4 0 10406.42 11657.15 304.03 o 10 4 0 402.37 250.92 64.11 o 12 4 0 261.32 144.61 71.47 o 14 4 0 342.24 322.47 71.52 o 16 4 0 56.84 0.92 132.98 o 18 4 0 29.08 176.92 175.47 o 20 4 0 31.03 -27.40 132.03 o 22 4 0 98.85 197.25 187.31 o 24 4 0 1.04 117.10 174.27 o 1 5 0 2518.53 2300.78 130.70 o 3 5 0 1393.10 1607.67 247.40 o 5 5 0 5083.35 5190.53 175.50 o 7 5 0 2731.31 2606.78 157.48 o 9 5 0 30.55 18.31 43.68 o 11 5 0 3570.49 3502.85 192.54 o 13 5 0 1705.18 1839.03 147.20 o 15 5 0 61.52 19.65 105.71 o 17 5 0 3.24 34.36 94.46 o 19 5 0 227.15 374.02 126.33 o 21 5 0 24.43 -90.43 131.15 o 23 5 0 386.47 456.47 237.02 o 0 6 0 7652.28 7160.45 363.65 o 2 6 0 4176.81 4686.37 192.57 o 4 6 0 14100.77 14561.36 318.42 o 6 6 0 9939.90 10121.23 271.86 o 8 6 0 9336.08 8842.97 309.11 o 10 6 0 4047.14 4087.75 205.16 o 12 6 0 171.63 188.01 59.50 o 14 6 0 9.26 -57.80 57.80 o 16 6 0 1381.93 1252.52 183.42 o 18 6 0 1866.08 1792.41 235.39 o 20 6 0 585.63 1163.43 317.39 o 22 6 0 503.83 981.91 281.28 o 1 7 0 826.62 760.61 94.13 o 3 7 0 1818.64 2102.42 161.88 o 5 7 0 66.60 96.06 49.81 o 7 7 0 1629.99 1804.88 135.71 o 9 7 0 370.87 418.66 80.79 o 11 7 0 1480.40 1316.87 123.61 o 13 7 0 45.02 71.04 57.49 o 15 7 0 35.16 86.37 72.12 o 17 7 0 409.29 381.28 107.41 o 19 7 0 38.12 -52.45 86.68 o 21 7 0 91.28 434.10 221.53 o 0 8 0 12795.86 11677.49 487.59 o 2 8 0 19575.76 20172.01 446.05 o 4 8 0 8544.95 8154.11 339.14 o 6 8 0 15.95 120.57 67.38 o 8 8 0 1803.56 1725.32 165.74 o 10 8 0 3620.06 3989.71 209.76 o 12 8 0 4057.88 4243.87 221.78 o 14 8 0 4706.32 5116.32 248.39 o 16 8 0 1030.18 985.81 144.29 o 18 8 0 100.09 55.90 119.46 o 20 8 0 82.42 -199.90 199.90 o 1 9 0 74.23 125.91 79.92 o 3 9 0 909.94 847.25 132.65 o 5 9 0 659.18 587.22 134.54 o 7 9 0 40.77 57.71 78.60 o 9 9 0 14.15 76.28 68.65 o 11 9 0 180.16 200.19 71.98 o 13 9 0 25.60 44.40 61.03 o 15 9 0 3.13 116.96 84.32 o 17 9 0 169.54 314.27 133.84 o 19 9 0 156.93 166.40 133.42 o 0 10 0 310.32 346.79 182.65 o 2 10 0 312.91 512.96 105.01 o 4 10 0 915.96 974.78 153.06 o 6 10 0 1356.22 1418.68 177.66 o 8 10 0 1361.23 1352.03 168.35 o 10 10 0 1306.63 1218.13 136.35 o 12 10 0 12.89 99.08 70.39 o 14 10 0 201.56 466.76 151.14 o 16 10 0 500.58 571.34 179.25 o 1 11 0 1075.33 903.67 126.58 o 3 11 0 775.76 594.37 131.54 o 5 11 0 359.21 284.88 108.26 o 7 11 0 96.47 51.88 80.24 o 9 11 0 51.84 69.57 123.86 o 11 11 0 517.42 656.66 255.28 o 13 11 0 275.28 513.90 674.83 o 15 11 0 217.28 354.29 157.11 o 0 12 0 1171.32 1391.66 234.16 o 2 12 0 88.85 171.98 111.41 o 4 12 0 1.96 -94.97 94.97 o 6 12 0 70.75 165.21 116.60 o 8 12 0 25.74 -22.70 96.68 o 10 12 0 7.08 3.66 108.59 o 12 12 0 6.78 310.13 148.20 o 1 13 0 0.39 151.46 151.63 o 3 13 0 60.87 120.98 102.32 o 5 13 0 197.49 298.43 252.96 o 7 13 0 106.63 270.68 144.27 o -25 1 1 63.08 104.81 83.45 o -23 1 1 181.46 244.83 96.51 o -21 1 1 518.41 462.63 92.39 o -19 1 1 129.01 82.24 111.96 o -17 1 1 1721.56 1736.33 102.30 o -15 1 1 9801.36 10002.94 227.90 o -13 1 1 1993.64 2014.60 86.64 o -11 1 1 548.68 704.96 68.74 o -9 1 1 9375.28 9827.24 179.42 o -7 1 1 186.19 133.20 25.13 o -5 1 1 1539.13 1643.11 54.63 o 3 1 1 3738.39 3680.77 107.16 o 5 1 1 5560.27 6200.89 100.28 o 7 1 1 78.91 94.49 20.49 o 9 1 1 3684.78 3684.83 72.54 o 11 1 1 15617.26 14807.47 181.09 o 13 1 1 12892.94 12718.71 184.63 o 15 1 1 1348.32 1358.59 75.35 o 17 1 1 40.09 56.60 51.34 o 19 1 1 17.13 64.17 61.07 o 21 1 1 2.26 -22.55 64.94 o 23 1 1 155.96 379.14 100.07 o -24 2 1 39.20 75.14 81.06 o -22 2 1 3.69 -101.87 101.87 o -20 2 1 119.68 163.38 111.60 o -18 2 1 378.88 399.52 68.29 o -16 2 1 20.84 39.44 31.15 o -14 2 1 17.24 -18.09 39.17 o -12 2 1 280.33 323.74 53.89 o -10 2 1 10.66 -14.60 38.48 o -8 2 1 3067.87 3861.95 170.33 o -6 2 1 4932.40 4473.82 108.74 o -4 2 1 3485.22 3600.35 177.86 o -2 2 1 39074.99 39831.05 503.05 o 0 2 1 5651.56 5921.83 182.03 o 2 2 1 1128.07 1150.63 67.93 o 4 2 1 2481.78 2723.90 92.51 o 6 2 1 14204.69 14498.15 210.73 o 8 2 1 21.05 25.75 28.55 o 10 2 1 66.98 124.10 77.42 o 12 2 1 1633.61 1513.31 92.21 o 14 2 1 1001.31 1098.73 68.56 o 16 2 1 2025.42 1790.74 125.87 o 18 2 1 2058.45 1911.36 165.86 o 20 2 1 26.00 106.83 94.39 o 22 2 1 396.12 512.89 126.53 o 24 2 1 49.07 44.81 101.46 o -25 3 1 80.48 124.45 185.59 o -23 3 1 847.30 1074.42 198.58 o -21 3 1 20.99 45.27 270.50 o -19 3 1 444.30 410.52 131.53 o -17 3 1 3353.61 3240.35 203.10 o -15 3 1 3881.67 3711.22 172.96 o -13 3 1 4377.98 4250.69 173.89 o -11 3 1 15732.47 16303.38 314.21 o -9 3 1 16888.30 15412.53 383.56 o -7 3 1 33966.08 33904.14 468.34 o -5 3 1 10085.81 9647.68 171.00 o -3 3 1 5301.59 4861.72 112.80 o -1 3 1 16702.66 15804.25 201.76 o 1 3 1 9805.00 10378.03 169.72 o 3 3 1 17383.53 16792.84 242.89 o 5 3 1 24903.45 24907.70 298.59 o 7 3 1 38439.86 39125.21 411.80 o 9 3 1 11406.21 11805.36 219.78 o 11 3 1 1798.55 1679.03 88.18 o 13 3 1 5486.52 5141.79 147.47 o 15 3 1 3926.61 3798.81 222.02 o 17 3 1 2381.84 2494.70 186.27 o 19 3 1 1923.85 2155.34 267.84 o 21 3 1 11.88 -93.68 93.68 o 23 3 1 210.36 626.33 180.09 o -24 4 1 168.84 -58.94 138.84 o -22 4 1 105.02 401.58 209.19 o -20 4 1 337.10 169.59 136.92 o -18 4 1 420.58 437.24 111.77 o -16 4 1 1971.35 2029.25 156.78 o -14 4 1 5191.55 5023.96 232.98 o -12 4 1 6136.26 6276.24 262.27 o -10 4 1 1022.84 1132.63 109.31 o -8 4 1 2718.40 2706.13 155.61 o -6 4 1 20.40 6.93 42.86 o -4 4 1 1009.85 1047.40 78.98 o -2 4 1 10201.09 9439.76 218.29 o 0 4 1 2301.15 2030.74 105.91 o 2 4 1 3550.38 3540.49 160.89 o 4 4 1 11676.06 12358.77 242.17 o 6 4 1 225.69 66.70 63.77 o 8 4 1 2290.53 2393.07 197.55 o 10 4 1 4358.33 4288.85 189.40 o 12 4 1 3336.25 2985.10 165.67 o 14 4 1 315.35 339.55 66.90 o 16 4 1 56.74 -12.36 129.48 o 18 4 1 394.60 345.91 154.84 o 20 4 1 12.93 87.44 142.86 o 22 4 1 42.10 -130.45 130.45 o -23 5 1 579.06 695.16 299.80 o -21 5 1 1393.03 1285.35 326.24 o -19 5 1 1220.02 1273.31 192.31 o -17 5 1 962.84 865.99 144.69 o -15 5 1 225.61 151.40 111.03 o -13 5 1 12022.12 11210.08 363.31 o -11 5 1 12831.69 13746.24 386.34 o -9 5 1 10238.53 9581.04 260.79 o -7 5 1 9753.36 9339.64 243.97 o -5 5 1 17827.71 17927.35 327.03 o -3 5 1 8724.38 9678.36 365.24 o -1 5 1 4607.91 3939.60 161.07 o 1 5 1 8700.68 8662.37 289.30 o 3 5 1 29838.34 31537.03 846.31 o 5 5 1 20630.85 20481.12 348.26 o 7 5 1 10527.95 10899.42 266.41 o 9 5 1 11049.73 11310.57 282.54 o 11 5 1 2013.24 1995.06 146.18 o 13 5 1 4540.99 4551.37 221.47 o 15 5 1 3063.97 3242.14 271.08 o 17 5 1 2825.08 2931.49 269.41 o 19 5 1 1752.02 1419.97 294.87 o 21 5 1 19.45 251.23 158.57 o 23 5 1 16.64 499.70 246.44 o -22 6 1 299.19 327.12 211.05 o -20 6 1 852.02 834.63 171.82 o -18 6 1 3.50 -22.66 179.40 o -16 6 1 280.48 264.51 79.33 o -14 6 1 6.38 16.74 54.14 o -12 6 1 241.28 164.56 62.63 o -10 6 1 882.46 863.48 110.23 o -8 6 1 945.40 850.37 87.28 o -6 6 1 152.19 129.74 61.71 o -4 6 1 283.29 421.87 83.07 o -2 6 1 534.97 649.97 87.42 o 0 6 1 447.15 550.30 78.08 o 2 6 1 231.87 296.75 71.83 o 4 6 1 7274.51 6933.76 285.55 o 6 6 1 758.57 735.92 83.41 o 8 6 1 701.76 721.84 182.62 o 10 6 1 27.53 60.14 53.14 o 12 6 1 952.26 929.65 103.47 o 14 6 1 337.31 371.97 79.51 o 16 6 1 2589.96 2627.98 319.52 o 18 6 1 282.62 325.07 129.01 o 20 6 1 311.57 350.35 182.79 o 22 6 1 76.23 32.26 138.19 o -21 7 1 25.74 -35.79 186.85 o -19 7 1 9.08 13.27 84.03 o -17 7 1 483.54 496.11 104.96 o -15 7 1 1372.96 1387.23 131.52 o -13 7 1 5465.13 5401.52 238.87 o -11 7 1 524.53 490.20 84.80 o -9 7 1 38.01 -49.65 49.65 o -7 7 1 722.71 613.62 83.12 o -5 7 1 2362.04 2586.11 186.41 o -3 7 1 17728.97 18244.70 468.84 o -1 7 1 22491.51 21733.64 433.35 o 1 7 1 2019.90 2018.67 146.28 o 3 7 1 374.59 461.73 93.71 o 5 7 1 506.33 433.62 76.86 o 7 7 1 6.05 23.18 57.94 o 9 7 1 2858.31 3129.22 310.93 o 11 7 1 1392.13 1553.07 133.32 o 13 7 1 2431.54 2398.34 162.87 o 15 7 1 519.70 469.42 107.12 o 17 7 1 3.37 -42.38 82.15 o 19 7 1 65.06 231.47 120.97 o 21 7 1 1.36 33.16 142.01 o -20 8 1 0.77 179.17 129.88 o -18 8 1 0.79 42.67 105.30 o -16 8 1 12.46 64.24 87.67 o -14 8 1 82.32 167.04 75.41 o -12 8 1 26.58 95.50 58.93 o -10 8 1 561.34 529.43 89.15 o -8 8 1 1276.23 1111.80 135.12 o -6 8 1 1214.00 1215.00 148.30 o -4 8 1 446.71 301.64 84.36 o -2 8 1 227.11 206.18 65.23 o 0 8 1 70.22 16.54 57.64 o 2 8 1 633.92 436.98 87.31 o 4 8 1 1019.03 1009.51 132.63 o 6 8 1 19.18 -34.71 64.03 o 8 8 1 3.90 67.39 54.61 o 10 8 1 128.06 165.49 66.30 o 12 8 1 3.12 57.47 63.15 o 14 8 1 265.27 227.10 128.20 o 16 8 1 195.92 304.49 106.83 o 18 8 1 10.32 103.99 151.17 o 20 8 1 0.16 -16.10 152.91 o -19 9 1 48.94 553.43 182.42 o -17 9 1 361.17 164.90 154.84 o -15 9 1 551.45 780.47 286.35 o -13 9 1 1934.98 1979.33 163.62 o -11 9 1 342.04 447.01 87.96 o -9 9 1 379.68 389.65 99.34 o -7 9 1 1770.04 1860.72 190.65 o -5 9 1 0.71 63.96 105.84 o -3 9 1 3678.38 3668.37 250.96 o -1 9 1 4743.44 4348.73 230.32 o 1 9 1 1039.09 983.22 119.93 o 3 9 1 110.98 200.64 86.94 o 5 9 1 107.12 124.90 74.70 o 7 9 1 509.24 673.17 103.98 o 9 9 1 1743.84 1661.92 176.00 o 11 9 1 1818.80 1649.59 150.07 o 13 9 1 724.99 654.90 127.98 o 15 9 1 77.02 -74.97 75.39 o 17 9 1 4.60 -39.64 85.41 o -16 10 1 114.23 -7.45 265.07 o -14 10 1 0.72 -71.87 71.87 o -12 10 1 4.15 145.19 96.35 o -10 10 1 955.20 1213.33 244.86 o -8 10 1 1105.83 1368.92 208.30 o -6 10 1 20.97 -32.37 80.36 o -4 10 1 2.03 114.97 78.59 o -2 10 1 412.74 468.16 144.18 o 0 10 1 144.21 188.47 74.71 o 2 10 1 34.44 96.31 70.40 o 4 10 1 1987.67 2145.28 207.27 o 6 10 1 786.30 781.58 168.05 o 8 10 1 58.77 -13.45 72.11 o 10 10 1 364.62 324.79 92.60 o 12 10 1 81.66 163.47 72.28 o 14 10 1 57.56 162.88 90.05 o 16 10 1 259.52 473.73 169.82 o -15 11 1 496.63 756.20 226.95 o -13 11 1 1689.38 1698.77 208.85 o -11 11 1 676.59 676.64 141.90 o -9 11 1 1817.58 1984.34 217.66 o -7 11 1 1734.52 1870.46 208.70 o -5 11 1 1663.49 1603.49 204.45 o -3 11 1 1933.99 1905.71 206.57 o -1 11 1 613.24 717.99 119.66 o 1 11 1 339.61 410.05 97.49 o 3 11 1 2433.09 2492.46 232.93 o 5 11 1 3597.84 3398.39 263.73 o 7 11 1 1374.83 1312.46 178.35 o 9 11 1 593.44 538.45 183.84 o 11 11 1 113.14 149.48 76.79 o 13 11 1 254.85 399.59 215.02 o -12 12 1 216.11 419.41 131.54 o -10 12 1 8.64 2.47 95.34 o -8 12 1 180.77 303.35 120.76 o -6 12 1 24.77 16.66 82.16 o -4 12 1 609.48 627.60 136.94 o -2 12 1 838.03 1157.71 177.74 o 0 12 1 352.97 481.58 109.35 o 2 12 1 20.97 22.79 169.40 o 4 12 1 3.97 20.97 138.91 o 6 12 1 2.46 57.06 82.29 o 8 12 1 48.93 173.40 98.51 o 10 12 1 782.88 1047.11 257.20 o 12 12 1 304.30 333.32 147.42 o -7 13 1 439.91 582.39 159.15 o -5 13 1 126.75 158.19 104.20 o -3 13 1 420.81 527.43 143.13 o -1 13 1 369.26 419.95 176.82 o 1 13 1 348.71 377.28 122.13 o 3 13 1 956.41 1054.27 180.36 o 5 13 1 770.29 1290.18 188.91 o 7 13 1 374.09 379.72 146.11 o -24 0 2 569.57 551.12 142.55 o -22 0 2 14.66 -15.49 147.84 o -20 0 2 7.57 0.83 127.43 o -18 0 2 7739.26 8120.14 379.40 o -16 0 2 19410.52 18893.23 383.80 o -14 0 2 14229.93 13965.42 339.28 o -12 0 2 3904.55 3859.58 139.61 o -10 0 2 244.05 243.04 38.01 o -8 0 2 16497.51 16922.47 275.58 o -6 0 2 16592.89 16572.06 441.46 o -4 0 2 285750.44 293429.81 1628.75 o 4 0 2 4228.15 4824.01 238.37 o 6 0 2 32354.05 32290.85 333.08 o 8 0 2 20660.28 19839.47 288.09 o 10 0 2 3267.18 3278.59 107.20 o 12 0 2 4089.10 3759.34 118.42 o 14 0 2 3063.99 3111.35 150.95 o 16 0 2 1356.10 1292.90 164.57 o 18 0 2 429.38 526.30 101.64 o 20 0 2 3994.38 4001.64 353.07 o 22 0 2 1501.68 1620.34 228.69 o 24 0 2 271.16 380.30 150.38 o -25 1 2 173.03 105.19 88.14 o -23 1 2 531.78 508.08 109.72 o -21 1 2 148.33 173.09 90.89 o -19 1 2 14.53 -70.87 70.87 o -17 1 2 2495.11 2369.13 119.35 o -15 1 2 172.84 151.93 42.63 o -13 1 2 2517.58 2735.21 135.68 o -11 1 2 9655.41 9326.26 259.77 o -9 1 2 2442.00 2269.00 136.24 o -7 1 2 430.38 351.18 31.45 o -5 1 2 988.44 937.04 68.65 o -3 1 2 2794.58 2851.34 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