#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019036.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_2019036_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 108.187 _cell_angle_gamma 90.000 _cell_length_a 20.7076 _cell_length_b 10.7885 _cell_length_c 17.5044 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file fn3139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_MAH077_abscor in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 564.00 _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, -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 8166.90 8789.55 109.39 o 6 0 0 21.12 72.86 51.99 o 8 0 0 23542.69 23419.81 218.22 o 10 0 0 38932.57 39729.23 233.20 o 12 0 0 43506.85 41691.60 367.64 o 14 0 0 25155.98 24662.99 315.70 o 16 0 0 1422.31 1298.39 137.81 o 18 0 0 809.61 893.85 135.84 o 20 0 0 1907.69 2052.24 129.77 o 22 0 0 802.02 833.94 117.00 o 24 0 0 1053.27 1391.19 237.22 o 3 1 0 22676.18 23305.49 114.24 o 5 1 0 7022.02 7051.17 61.31 o 7 1 0 4562.09 4048.01 91.23 o 9 1 0 29.37 -11.12 47.54 o 11 1 0 1776.29 1847.58 66.07 o 13 1 0 671.92 774.54 83.86 o 15 1 0 523.84 530.96 76.73 o 17 1 0 3825.89 3623.89 136.36 o 19 1 0 1515.29 1413.81 90.17 o 21 1 0 105.60 165.24 80.06 o 23 1 0 25.73 -7.79 93.22 o 0 2 0 41003.64 42595.30 176.96 o 2 2 0 104.13 78.03 37.69 o 4 2 0 71874.98 73016.30 329.72 o 6 2 0 60781.64 62724.51 188.30 o 8 2 0 9362.97 9275.29 77.68 o 10 2 0 3870.07 3539.45 64.03 o 12 2 0 369.61 358.83 49.60 o 14 2 0 4637.92 4560.02 123.77 o 16 2 0 3505.11 3684.42 103.90 o 18 2 0 4445.34 4555.17 113.28 o 20 2 0 2378.16 2349.02 98.55 o 22 2 0 97.49 72.25 119.66 o 24 2 0 40.80 11.03 97.77 o 1 3 0 30805.65 30558.46 140.38 o 3 3 0 2961.28 3395.90 57.38 o 5 3 0 5029.70 5632.23 67.55 o 7 3 0 981.48 1074.32 52.66 o 9 3 0 186.96 359.67 52.66 o 11 3 0 3704.88 3591.79 66.29 o 13 3 0 6565.80 6465.38 89.27 o 15 3 0 566.35 509.90 74.54 o 17 3 0 447.69 494.52 102.95 o 19 3 0 29.20 7.63 122.60 o 21 3 0 232.50 317.62 131.43 o 23 3 0 47.95 16.06 120.05 o 0 4 0 14765.60 13946.48 81.14 o 2 4 0 3056.11 3141.80 39.96 o 4 4 0 651.87 817.65 46.30 o 6 4 0 3.96 20.66 47.09 o 8 4 0 4712.47 5352.95 115.80 o 10 4 0 1180.85 1134.02 62.79 o 12 4 0 41.56 47.59 58.28 o 14 4 0 232.52 262.08 71.36 o 16 4 0 29.82 -3.82 119.86 o 18 4 0 4.95 -3.80 124.23 o 20 4 0 36.66 47.89 123.73 o 22 4 0 219.50 247.03 124.29 o 1 5 0 1445.59 1486.53 32.37 o 3 5 0 970.34 930.52 38.71 o 5 5 0 3625.25 3615.45 100.83 o 7 5 0 2073.09 1804.99 65.66 o 9 5 0 42.47 1.69 45.94 o 11 5 0 850.00 861.70 65.44 o 13 5 0 68.16 131.81 60.85 o 15 5 0 611.48 592.50 113.41 o 17 5 0 26.33 -26.05 121.34 o 19 5 0 128.26 71.31 122.60 o 21 5 0 5.16 -4.23 126.89 o 0 6 0 8428.52 8628.82 92.25 o 2 6 0 4578.19 4856.17 59.89 o 4 6 0 17292.11 17051.26 198.72 o 6 6 0 13453.96 13102.22 245.02 o 8 6 0 9245.31 8916.87 123.70 o 10 6 0 1642.68 1587.49 68.02 o 12 6 0 1.32 72.53 108.08 o 14 6 0 112.95 166.01 112.88 o 16 6 0 2355.83 2377.56 155.42 o 18 6 0 1643.11 1398.87 141.03 o 20 6 0 259.63 200.24 124.35 o 22 6 0 114.29 164.58 139.65 o 1 7 0 1184.79 1207.46 60.57 o 3 7 0 3181.36 3469.33 80.32 o 5 7 0 414.81 352.97 72.20 o 7 7 0 1287.07 1278.10 106.61 o 9 7 0 15.82 79.12 104.43 o 11 7 0 31.27 87.47 117.35 o 13 7 0 197.35 354.91 126.21 o 15 7 0 54.66 41.35 123.55 o 17 7 0 264.46 252.99 118.69 o 19 7 0 4.42 -63.90 156.01 o 21 7 0 25.56 80.40 138.46 o 0 8 0 15447.32 15115.90 268.42 o 2 8 0 16939.33 17547.44 156.78 o 4 8 0 5276.62 5140.67 99.12 o 6 8 0 14.80 18.80 73.43 o 8 8 0 9.17 -11.55 82.72 o 10 8 0 8291.19 8741.59 155.23 o 12 8 0 5407.61 5141.94 170.49 o 14 8 0 3156.28 3005.19 159.83 o 16 8 0 474.10 527.81 131.35 o 18 8 0 55.59 71.97 133.17 o 1 9 0 734.32 732.64 82.14 o 3 9 0 1824.45 1788.72 74.95 o 5 9 0 13.53 45.97 74.70 o 7 9 0 851.43 944.23 90.90 o 9 9 0 503.39 527.33 79.48 o 11 9 0 695.34 650.66 88.06 o 13 9 0 173.77 176.37 90.58 o 15 9 0 337.86 283.21 90.78 o 17 9 0 563.36 439.34 125.83 o 0 10 0 763.90 753.52 126.27 o 2 10 0 1387.62 1451.47 74.06 o 4 10 0 3008.85 2994.38 92.37 o 6 10 0 2332.87 2484.92 185.35 o 8 10 0 1836.47 1839.66 97.18 o 10 10 0 1330.81 1480.74 97.49 o 12 10 0 108.45 141.84 84.38 o 14 10 0 765.79 761.46 98.27 o 16 10 0 914.46 876.64 103.20 o 1 11 0 3050.19 3048.82 128.83 o 3 11 0 2302.28 2174.10 87.39 o 5 11 0 11.67 8.88 77.81 o 7 11 0 107.72 129.08 72.90 o 9 11 0 517.55 618.68 87.97 o 11 11 0 1670.05 1915.29 109.22 o 13 11 0 843.10 938.53 98.02 o 0 12 0 1160.87 1337.71 154.18 o 2 12 0 450.26 420.34 87.34 o 4 12 0 301.11 300.22 125.55 o 6 12 0 54.97 137.30 101.88 o 8 12 0 168.04 281.82 112.19 o 10 12 0 29.07 65.00 116.44 o 1 13 0 70.63 87.08 85.45 o 3 13 0 133.36 218.71 94.60 o 5 13 0 232.55 393.08 118.37 o -23 1 1 554.63 728.97 104.38 o -21 1 1 37.77 62.50 98.29 o -19 1 1 538.29 613.45 77.22 o -17 1 1 113.66 91.20 75.09 o -15 1 1 6220.35 6391.72 115.89 o -13 1 1 4959.84 4658.46 168.75 o -11 1 1 1308.36 1158.89 53.21 o -9 1 1 3029.83 3462.69 59.89 o -7 1 1 114.98 47.82 34.85 o -5 1 1 6.64 27.36 28.89 o 3 1 1 4173.84 4072.27 74.40 o 5 1 1 2931.31 3161.47 56.41 o 7 1 1 2034.55 2162.49 55.15 o 9 1 1 7246.27 6793.92 92.25 o 11 1 1 16145.15 15517.14 235.54 o 13 1 1 7854.03 7820.54 139.72 o 15 1 1 337.76 413.51 86.83 o 17 1 1 22.32 28.16 82.24 o 19 1 1 218.91 195.10 78.04 o 21 1 1 147.88 189.20 82.33 o 23 1 1 195.44 211.14 103.06 o -24 2 1 12.94 100.16 105.14 o -22 2 1 31.60 -4.25 98.85 o -20 2 1 229.94 215.91 120.71 o -18 2 1 900.71 831.06 75.48 o -16 2 1 402.31 386.06 70.69 o -14 2 1 1.14 4.15 51.83 o -12 2 1 166.35 174.45 18.63 o -10 2 1 38.47 17.34 37.92 o -8 2 1 774.56 1048.38 38.73 o -6 2 1 9841.16 9405.50 59.78 o -4 2 1 4.56 21.37 47.42 o -2 2 1 28127.80 28948.03 380.11 o 0 2 1 1548.01 1783.05 35.26 o 2 2 1 2040.18 2131.67 54.40 o 4 2 1 2301.53 2423.57 101.27 o 6 2 1 18036.06 18310.56 136.41 o 8 2 1 230.64 249.03 46.24 o 10 2 1 639.66 665.59 54.34 o 12 2 1 222.96 227.96 18.42 o 14 2 1 2556.14 2739.23 95.29 o 16 2 1 2794.05 2636.91 97.32 o 18 2 1 737.23 865.84 85.10 o 20 2 1 152.81 234.10 78.65 o 22 2 1 427.05 346.81 114.24 o 24 2 1 9.87 100.71 121.16 o -23 3 1 654.66 751.99 138.15 o -21 3 1 405.13 347.55 131.25 o -19 3 1 1029.87 1200.14 133.26 o -17 3 1 4606.46 4598.69 104.71 o -15 3 1 5183.25 4957.56 74.96 o -13 3 1 5423.42 5448.20 90.72 o -11 3 1 18182.16 19102.49 203.12 o -9 3 1 21755.92 20424.04 134.04 o -7 3 1 48669.28 49791.43 364.38 o -5 3 1 18066.79 18183.18 216.36 o -3 3 1 18791.73 18020.86 352.81 o -1 3 1 32492.04 31375.01 89.01 o 1 3 1 26715.89 27329.93 231.35 o 3 3 1 25671.16 25280.62 217.05 o 5 3 1 31159.22 31294.07 220.78 o 7 3 1 48030.34 50423.38 209.06 o 9 3 1 11765.29 12241.82 131.61 o 11 3 1 3581.06 3626.75 71.96 o 13 3 1 7958.94 7483.83 121.66 o 15 3 1 5016.46 4882.17 132.23 o 17 3 1 2650.27 2808.55 98.76 o 19 3 1 934.00 866.73 123.77 o 21 3 1 4.18 -47.87 128.46 o 23 3 1 155.36 171.21 117.26 o -22 4 1 204.57 220.90 128.17 o -20 4 1 8.33 -26.50 110.46 o -18 4 1 397.03 372.21 123.75 o -16 4 1 679.09 622.53 136.15 o -14 4 1 5798.91 5636.00 103.96 o -12 4 1 11306.16 11312.00 237.85 o -10 4 1 5941.64 6186.65 87.17 o -8 4 1 1107.56 1068.27 50.87 o -6 4 1 1077.31 1021.41 79.29 o -4 4 1 5980.69 6283.60 79.01 o -2 4 1 23299.88 22674.88 183.39 o 0 4 1 9017.67 8475.32 48.33 o 2 4 1 347.88 293.67 27.35 o 4 4 1 3492.77 3642.08 146.33 o 6 4 1 3803.41 4013.30 118.17 o 8 4 1 7141.70 7349.39 100.12 o 10 4 1 10094.29 9633.69 120.06 o 12 4 1 2885.72 2940.50 144.26 o 14 4 1 98.80 47.82 122.08 o 16 4 1 39.37 34.07 124.00 o 18 4 1 25.45 117.10 108.81 o 20 4 1 532.97 569.41 130.35 o 22 4 1 111.81 65.25 112.50 o -23 5 1 604.39 670.46 207.65 o -21 5 1 1429.90 1410.57 144.70 o -19 5 1 1149.56 1239.85 142.88 o -17 5 1 2082.91 2161.83 149.00 o -15 5 1 761.67 708.96 124.28 o -13 5 1 9418.64 9370.45 248.23 o -11 5 1 11102.21 11434.65 155.92 o -9 5 1 14694.73 13988.93 303.60 o -7 5 1 18897.27 19438.94 273.72 o -5 5 1 29737.89 30148.94 256.15 o -3 5 1 21340.18 22246.18 98.67 o -1 5 1 14929.41 14236.53 76.78 o 1 5 1 23195.32 24539.24 103.87 o 3 5 1 38325.47 39527.88 207.48 o 5 5 1 29784.63 29171.57 205.36 o 7 5 1 14257.88 14216.68 172.23 o 9 5 1 11522.23 11557.55 128.55 o 11 5 1 3079.39 3222.24 89.64 o 13 5 1 7887.49 7782.10 187.09 o 15 5 1 4516.12 4412.48 171.22 o 17 5 1 3438.37 3596.47 175.33 o 19 5 1 1062.34 1254.46 138.18 o 21 5 1 83.50 169.51 135.48 o -22 6 1 94.89 248.73 127.78 o -20 6 1 644.05 703.63 128.95 o -18 6 1 204.17 241.56 130.94 o -16 6 1 662.91 777.68 129.96 o -14 6 1 476.29 551.88 127.78 o -12 6 1 328.68 408.61 108.70 o -10 6 1 2203.56 2057.26 84.78 o -8 6 1 2827.56 2805.37 77.80 o -6 6 1 3007.07 2979.82 241.18 o -4 6 1 4712.42 4947.52 69.15 o -2 6 1 8695.48 9173.62 84.26 o 0 6 1 5812.75 6027.35 78.15 o 2 6 1 3289.89 3117.57 58.24 o 4 6 1 10926.61 10310.66 204.59 o 6 6 1 3090.74 3144.51 116.88 o 8 6 1 1508.35 1406.40 142.80 o 10 6 1 646.97 711.26 112.21 o 12 6 1 3473.28 3452.90 148.05 o 14 6 1 2454.94 2330.33 149.19 o 16 6 1 2931.10 2929.10 166.96 o 18 6 1 173.34 65.96 128.49 o 20 6 1 187.24 351.56 127.27 o -21 7 1 55.10 150.74 138.13 o -19 7 1 3.23 39.07 136.90 o -17 7 1 112.12 168.21 130.64 o -15 7 1 607.13 596.67 167.57 o -13 7 1 6439.02 6410.24 185.84 o -11 7 1 2925.10 2859.34 148.40 o -9 7 1 728.15 858.61 56.75 o -7 7 1 80.89 40.07 79.40 o -5 7 1 5009.27 5256.48 140.34 o -3 7 1 18967.69 19294.81 189.05 o -1 7 1 22890.50 22553.34 180.00 o 1 7 1 4892.06 5129.41 72.19 o 3 7 1 369.06 306.09 52.15 o 5 7 1 60.60 90.95 67.74 o 7 7 1 298.43 397.67 72.79 o 9 7 1 4535.83 4598.86 147.48 o 11 7 1 1570.10 1566.54 132.72 o 13 7 1 1538.40 1272.92 125.49 o 15 7 1 153.09 42.33 113.48 o 17 7 1 19.37 77.01 112.08 o 19 7 1 2.18 -23.84 131.85 o -20 8 1 72.00 81.22 139.17 o -18 8 1 103.53 101.36 125.31 o -16 8 1 8.75 48.27 109.18 o -14 8 1 1.03 46.14 113.98 o -12 8 1 79.34 137.57 84.16 o -10 8 1 952.94 889.07 104.34 o -8 8 1 3815.24 3874.11 126.75 o -6 8 1 3536.70 3348.53 194.09 o -4 8 1 1260.61 1174.04 68.47 o -2 8 1 232.61 210.73 57.62 o 0 8 1 520.87 355.85 71.79 o 2 8 1 2670.34 2588.51 76.35 o 4 8 1 4266.99 3892.05 90.57 o 6 8 1 244.66 314.33 70.79 o 8 8 1 8.63 0.66 74.27 o 10 8 1 94.60 127.93 81.41 o 12 8 1 101.77 240.17 110.58 o 14 8 1 592.76 580.37 125.08 o 16 8 1 325.33 470.32 128.53 o 18 8 1 24.57 -61.98 121.33 o -17 9 1 51.22 67.48 121.31 o -15 9 1 164.61 205.04 92.28 o -13 9 1 911.65 803.69 101.57 o -11 9 1 601.24 590.03 91.50 o -9 9 1 8.61 54.83 80.60 o -7 9 1 421.51 379.38 83.75 o -5 9 1 118.47 191.85 77.85 o -3 9 1 1415.88 1384.94 73.17 o -1 9 1 1821.39 1893.29 95.35 o 1 9 1 408.51 385.43 56.54 o 3 9 1 33.93 -4.61 55.43 o 5 9 1 3.39 24.85 69.45 o 7 9 1 562.69 635.09 79.93 o 9 9 1 807.26 878.53 88.04 o 11 9 1 550.36 464.25 83.94 o 13 9 1 156.31 129.60 84.22 o 15 9 1 0.40 14.04 118.55 o 17 9 1 5.92 -55.40 124.59 o -16 10 1 112.62 121.15 93.78 o -14 10 1 1.49 -60.62 92.22 o -12 10 1 240.60 269.88 97.85 o -10 10 1 245.29 248.60 82.86 o -8 10 1 1197.37 1152.69 100.17 o -6 10 1 743.03 776.86 90.59 o -4 10 1 301.80 295.39 63.64 o -2 10 1 364.97 352.09 78.23 o 0 10 1 335.76 379.29 83.26 o 2 10 1 45.77 29.25 56.07 o 4 10 1 2462.23 2683.36 111.78 o 6 10 1 795.65 731.73 97.55 o 8 10 1 304.10 321.34 109.63 o 10 10 1 339.85 327.93 82.66 o 12 10 1 79.61 20.67 86.44 o 14 10 1 1.80 -37.24 90.67 o 16 10 1 183.96 146.61 94.74 o -13 11 1 993.19 1085.90 100.72 o -11 11 1 376.86 348.23 86.90 o -9 11 1 695.51 768.45 90.51 o -7 11 1 1287.56 1324.63 106.62 o -5 11 1 2136.00 2076.32 108.51 o -3 11 1 3275.67 3172.32 124.05 o -1 11 1 1323.37 1412.55 105.26 o 1 11 1 312.37 301.05 88.47 o 3 11 1 1734.54 1861.92 111.41 o 5 11 1 1802.94 1725.68 171.94 o 7 11 1 854.63 938.23 116.86 o 9 11 1 552.98 654.13 108.43 o 11 11 1 221.54 277.30 108.81 o 13 11 1 246.93 290.82 116.86 o -10 12 1 198.44 191.89 147.73 o -8 12 1 4.83 36.78 107.65 o -6 12 1 1.80 9.82 123.11 o -4 12 1 752.09 732.72 142.58 o -2 12 1 1445.83 1476.54 104.90 o 0 12 1 1046.74 1004.42 99.76 o 2 12 1 97.53 13.71 113.40 o 4 12 1 114.03 69.83 95.96 o 6 12 1 125.97 109.42 106.38 o 8 12 1 256.01 317.77 110.40 o 10 12 1 789.21 794.27 131.27 o -7 13 1 699.96 857.94 124.12 o -5 13 1 406.51 385.41 134.76 o -3 13 1 641.90 556.65 96.56 o -1 13 1 525.54 485.40 96.80 o 1 13 1 334.31 390.77 85.94 o 3 13 1 1014.96 1103.79 95.99 o 5 13 1 875.24 1007.82 123.27 o -24 0 2 926.28 962.64 232.65 o -22 0 2 491.48 662.56 211.18 o -20 0 2 181.57 223.02 94.82 o -18 0 2 2568.89 2708.42 127.14 o -16 0 2 14915.17 14332.65 217.75 o -14 0 2 29727.34 30167.53 251.05 o -12 0 2 15386.27 15175.76 433.12 o -10 0 2 3294.01 3439.93 97.67 o -8 0 2 21714.24 21813.68 152.07 o -6 0 2 25147.60 26559.99 228.28 o -4 0 2 318090.44 315308.75 1856.39 o 2 0 2 2477.49 2242.67 50.20 o 4 0 2 94.86 91.52 23.13 o 6 0 2 54456.38 54530.22 370.87 o 8 0 2 42668.34 41053.01 503.09 o 10 0 2 7591.44 7229.78 179.89 o 12 0 2 3531.99 3306.50 158.66 o 14 0 2 1960.94 1747.42 145.68 o 16 0 2 934.67 823.17 135.12 o 18 0 2 1459.35 1531.69 154.56 o 20 0 2 3890.50 3910.09 191.47 o 22 0 2 1390.22 1443.05 161.12 o -25 1 2 78.21 88.44 125.81 o -23 1 2 416.54 393.84 97.52 o -21 1 2 138.96 78.51 89.10 o -19 1 2 7.76 -37.78 65.66 o -17 1 2 2020.31 1975.07 122.50 o -15 1 2 78.83 133.31 70.28 o -13 1 2 3114.82 3142.97 85.71 o -11 1 2 16198.52 15536.08 148.20 o -9 1 2 7762.26 7813.56 66.89 o -7 1 2 3575.12 3371.15 53.54 o -5 1 2 1184.78 1276.36 35.50 o 3 1 2 142584.31 141811.59 1230.91 o 5 1 2 16049.56 17093.92 93.18 o 7 1 2 3484.97 3478.07 59.74 o 9 1 2 92.86 174.63 55.71 o 11 1 2 10.33 52.50 75.80 o 13 1 2 2004.37 1972.81 98.83 o 15 1 2 2227.21 2193.38 109.72 o 17 1 2 2598.26 2572.05 116.80 o 19 1 2 94.40 104.80 87.56 o 21 1 2 203.00 164.05 81.51 o 23 1 2 163.01 181.34 110.48 o -24 2 2 300.67 289.90 101.24 o -22 2 2 615.11 603.34 105.49 o -20 2 2 145.90 222.35 109.89 o -18 2 2 1737.54 1781.26 82.61 o -16 2 2 762.28 680.53 72.80 o -14 2 2 1656.11 1591.17 41.10 o -12 2 2 6695.63 7084.50 75.39 o -10 2 2 35665.84 36625.37 218.84 o 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