#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200105.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_2200105_Fobs loop_ _publ_author_name 'Johansson, Maria H.' 'Engelbrecht, Hendrik P.' _publ_section_title ; cis-(1,4-Dithiane-S,S')diiodoplatinum(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m114 _journal_page_last m116 _journal_volume 57 _journal_year 2001 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.9850 _cell_length_b 8.9850 _cell_length_c 12.2652 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.6710 _[local]_cod_data_source_file bt6015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.77 _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' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 1 1 0 30552.88 29346.48 624.24 o 0 2 0 8765.17 8920.32 223.78 o 1 2 0 32291.45 32214.74 467.07 o 2 2 0 57.27 514.93 209.04 o 1 3 0 20128.65 19609.28 380.46 o 2 3 0 6893.48 6814.60 79.66 o 3 3 0 46175.66 45519.43 959.92 o 0 4 0 93503.11 93638.10 2067.60 o 1 4 0 36311.68 35876.34 500.12 o 2 4 0 760.41 761.80 44.45 o 3 4 0 61115.32 60142.44 846.36 o 4 4 0 11099.52 10116.70 169.21 o 1 5 0 24450.09 24845.37 348.07 o 2 5 0 690.26 688.82 34.72 o 3 5 0 4449.76 4271.68 90.86 o 4 5 0 929.81 964.75 46.80 o 5 5 0 28869.00 29018.76 818.24 o 0 6 0 5079.83 5322.49 130.68 o 1 6 0 8832.43 9060.44 167.19 o 2 6 0 4152.82 4093.60 72.64 o 3 6 0 17.12 131.56 36.69 o 4 6 0 75.99 105.58 32.74 o 5 6 0 7467.94 7520.49 154.41 o 6 6 0 7471.10 7167.58 279.03 o 1 7 0 16006.09 16321.01 217.90 o 2 7 0 2661.78 2610.55 80.51 o 3 7 0 3515.04 3655.29 106.27 o 4 7 0 7132.15 7316.81 192.78 o 5 7 0 9210.27 9299.81 229.45 o 6 7 0 1171.82 1057.44 77.01 o 7 7 0 4468.15 4527.93 269.99 o 0 8 0 1384.50 1776.37 258.02 o 1 8 0 14303.24 14810.20 264.17 o 2 8 0 2019.45 2183.66 99.42 o 3 8 0 23733.63 24217.25 329.48 o 4 8 0 3716.34 3818.40 114.77 o 5 8 0 54.88 74.08 63.65 o 6 8 0 8710.63 8992.92 195.85 o 7 8 0 1612.29 1905.87 119.88 o 8 8 0 204.97 34.77 122.36 o 1 9 0 528.84 592.59 55.66 o 2 9 0 17765.85 18136.56 286.97 o 3 9 0 76.49 162.80 58.40 o 4 9 0 4594.47 4951.34 145.67 o 5 9 0 1945.08 1759.18 158.64 o 6 9 0 19.70 -7.45 77.83 o 7 9 0 22.39 -13.55 86.42 o 8 9 0 1284.66 1116.54 115.56 o 9 9 0 819.79 499.82 210.56 o 0 10 0 862.76 1015.90 114.93 o 1 10 0 73.78 71.64 71.61 o 2 10 0 26.12 79.42 65.90 o 3 10 0 3243.61 3226.58 121.52 o 4 10 0 217.29 80.97 79.78 o 5 10 0 3828.97 3776.15 147.89 o 6 10 0 492.75 324.51 92.46 o 7 10 0 472.22 449.64 106.13 o 8 10 0 660.80 540.24 181.32 o 1 11 0 959.42 970.59 92.98 o 2 11 0 7849.80 8157.04 252.56 o 3 11 0 23.86 33.97 96.46 o 4 11 0 266.38 358.48 104.01 o 5 11 0 796.54 779.98 104.12 o 6 11 0 546.16 369.68 107.32 o 7 11 0 2385.87 2312.37 286.34 o 0 12 0 5194.21 5726.54 234.68 o 1 12 0 11.28 81.88 89.90 o 2 12 0 1544.04 1520.13 129.87 o 3 12 0 63.78 9.92 114.94 o 4 12 0 1932.43 1908.69 184.15 o 5 12 0 87.28 41.74 202.10 o 1 13 0 1407.96 992.64 159.60 o 2 13 0 1716.98 871.13 278.78 o 0 1 1 33968.65 34040.25 627.21 o 1 1 1 51294.57 50893.94 629.41 o -1 2 1 1593.04 1666.47 39.98 o 0 2 1 582.26 577.39 31.87 o 1 2 1 4294.80 4528.29 92.68 o 2 2 1 3816.04 3828.45 70.24 o -2 3 1 20172.36 20093.87 139.60 o -1 3 1 36844.60 36185.61 496.04 o 0 3 1 76087.34 76282.18 1099.01 o 1 3 1 31836.99 30558.12 365.68 o 2 3 1 16304.98 16014.20 179.13 o 3 3 1 85.76 118.69 17.14 o -3 4 1 14853.34 14662.92 270.40 o -2 4 1 5404.78 5320.24 74.12 o -1 4 1 26795.60 26673.15 332.80 o 0 4 1 90252.11 93991.23 719.65 o 1 4 1 30212.10 30987.59 465.20 o 2 4 1 7514.10 7473.74 108.93 o 3 4 1 14247.74 13999.80 173.35 o 4 4 1 56501.75 57652.04 945.38 o -4 5 1 10616.00 10271.60 175.43 o -3 5 1 12552.42 12247.97 241.77 o -2 5 1 40492.23 39988.64 381.79 o -1 5 1 23532.27 23880.47 270.23 o 0 5 1 556.04 519.69 37.23 o 1 5 1 20878.33 20662.34 283.87 o 2 5 1 39275.97 40141.74 626.29 o 3 5 1 13363.71 13743.33 180.71 o 4 5 1 9151.11 9064.94 107.64 o 5 5 1 44.95 92.47 30.81 o -5 6 1 8101.27 7808.96 130.44 o -4 6 1 9855.69 9701.22 122.06 o -3 6 1 5542.40 5527.73 88.73 o -2 6 1 4678.15 4705.89 81.98 o -1 6 1 5543.40 5629.02 107.34 o 0 6 1 38.29 15.38 26.75 o 1 6 1 3995.07 3959.08 84.56 o 2 6 1 5161.86 4999.68 93.20 o 3 6 1 8482.08 8815.95 140.79 o 4 6 1 9581.54 9940.78 249.26 o 5 6 1 6852.14 6652.51 131.46 o 6 6 1 0.95 42.31 44.76 o -6 7 1 928.74 875.13 77.55 o -5 7 1 2406.24 2576.76 87.37 o -4 7 1 6057.27 6327.94 164.32 o -3 7 1 11693.96 11613.05 217.47 o -2 7 1 15378.17 15288.31 205.56 o -1 7 1 870.31 839.54 66.21 o 0 7 1 8484.42 8679.97 237.37 o 1 7 1 1889.15 1966.25 71.34 o 2 7 1 13350.84 13697.68 169.21 o 3 7 1 9227.01 9399.67 135.20 o 4 7 1 5587.56 5791.63 115.97 o 5 7 1 1560.83 1685.52 147.75 o 6 7 1 519.49 487.18 66.01 o 7 7 1 7978.20 8073.42 180.79 o -7 8 1 4402.26 4337.11 134.35 o -6 8 1 4851.37 4784.97 143.27 o -5 8 1 3454.44 3314.76 119.84 o -4 8 1 3079.79 2905.05 102.38 o -3 8 1 5786.67 5547.53 126.47 o -2 8 1 8925.04 9383.70 252.06 o -1 8 1 7758.80 7943.78 161.64 o 0 8 1 15550.26 16011.15 361.36 o 1 8 1 6880.28 6992.22 122.53 o 2 8 1 9389.49 10011.88 256.16 o 3 8 1 6438.06 6471.19 251.41 o 4 8 1 4340.80 4461.98 123.49 o 5 8 1 2970.56 3187.19 121.55 o 6 8 1 5057.69 5014.35 161.09 o 7 8 1 3923.85 3957.24 159.86 o 8 8 1 205.35 175.77 92.18 o -8 9 1 181.93 228.67 109.01 o -7 9 1 2224.50 2094.27 112.29 o -6 9 1 4427.35 4364.93 159.89 o -5 9 1 3288.17 3454.24 127.02 o -4 9 1 402.78 408.79 61.94 o -3 9 1 52.00 43.46 57.88 o -2 9 1 5754.26 5803.09 237.27 o -1 9 1 7080.96 7138.50 141.33 o 0 9 1 5010.26 5377.60 134.09 o 1 9 1 5936.41 6490.90 139.67 o 2 9 1 6633.50 6810.08 228.34 o 3 9 1 53.22 40.79 58.61 o 4 9 1 178.62 236.05 67.01 o 5 9 1 2533.43 2593.72 118.63 o 6 9 1 5419.67 5395.60 162.42 o 7 9 1 2669.12 2681.72 147.67 o 8 9 1 301.17 388.87 102.55 o 9 9 1 0.03 19.07 200.40 o -8 10 1 1732.42 1950.71 201.33 o -7 10 1 772.78 746.94 103.03 o -6 10 1 1629.35 1374.13 99.67 o -5 10 1 713.45 658.24 84.99 o -4 10 1 1090.34 1089.63 85.36 o -3 10 1 503.57 446.47 68.85 o -2 10 1 701.78 711.07 71.33 o -1 10 1 4347.57 4392.10 126.61 o 0 10 1 73.24 111.59 63.89 o 1 10 1 4069.37 4296.53 140.19 o 2 10 1 939.88 1075.08 111.36 o 3 10 1 666.95 617.69 89.70 o 4 10 1 1897.24 1943.78 104.60 o 5 10 1 503.64 458.57 87.65 o 6 10 1 1565.92 1590.29 153.98 o 7 10 1 659.15 571.43 105.76 o 8 10 1 1809.33 2119.10 204.19 o -7 11 1 702.23 235.98 304.47 o -6 11 1 1680.00 1527.08 118.40 o -5 11 1 1663.45 1486.25 107.51 o -4 11 1 950.13 848.24 97.06 o -3 11 1 1794.42 1755.57 215.53 o -2 11 1 890.42 785.36 88.57 o -1 11 1 1252.66 1323.64 117.81 o 0 11 1 59.58 24.48 75.51 o 1 11 1 1509.33 1627.80 88.17 o 2 11 1 570.08 499.89 92.57 o 3 11 1 1554.59 1297.26 136.22 o 4 11 1 840.37 727.66 153.36 o 5 11 1 1478.98 1432.87 118.53 o 6 11 1 1576.89 1519.15 149.53 o 7 11 1 625.90 388.67 182.34 o -5 12 1 23.72 163.13 278.93 o -4 12 1 387.10 382.60 136.18 o -3 12 1 3609.69 3267.11 348.59 o -2 12 1 2548.66 2536.82 146.78 o -1 12 1 1606.78 1650.50 127.94 o 0 12 1 0.80 -75.68 92.53 o 1 12 1 1683.64 1600.86 171.67 o 2 12 1 2502.16 2638.84 152.29 o 3 12 1 3867.44 4221.78 264.79 o 4 12 1 369.62 424.63 151.23 o 5 12 1 27.81 142.22 207.49 o -3 13 1 915.79 323.51 276.17 o -2 13 1 759.89 388.04 268.26 o -1 13 1 1260.26 994.70 180.92 o 0 13 1 393.81 73.30 163.76 o 1 13 1 1004.71 973.08 265.78 o 2 13 1 877.58 599.67 278.67 o 0 1 2 100341.11 104087.07 829.11 o 1 1 2 12556.32 12877.77 190.80 o -1 2 2 74671.26 74297.47 1350.10 o 0 2 2 8634.47 8343.17 101.40 o 1 2 2 64880.04 63322.98 1072.33 o 2 2 2 12197.77 11750.02 185.49 o -2 3 2 3847.14 3612.87 86.51 o -1 3 2 26957.56 25398.97 337.78 o 0 3 2 858.58 936.17 47.62 o 1 3 2 32046.60 32661.84 449.74 o 2 3 2 4102.86 4178.22 189.65 o 3 3 2 40946.12 39907.28 268.20 o -3 4 2 4700.70 4555.86 106.57 o -2 4 2 32104.24 31818.92 438.26 o -1 4 2 9490.64 9102.75 86.30 o 0 4 2 15080.99 14927.94 240.02 o 1 4 2 8616.14 7805.99 101.98 o 2 4 2 30095.35 28479.28 443.60 o 3 4 2 4829.48 4901.27 80.87 o 4 4 2 20703.92 20746.91 256.42 o -4 5 2 6195.32 6033.76 118.16 o -3 5 2 15165.93 14221.38 174.18 o -2 5 2 31002.92 30604.89 377.91 o -1 5 2 5010.09 4905.20 118.76 o 0 5 2 36902.37 35996.93 423.81 o 1 5 2 3852.29 3681.53 114.38 o 2 5 2 36344.01 37692.57 612.26 o 3 5 2 18841.64 18618.73 291.16 o 4 5 2 6668.54 6741.20 133.28 o 5 5 2 5277.20 5111.91 112.23 o -5 6 2 12454.00 12599.02 246.47 o -4 6 2 10810.06 10492.33 233.87 o -3 6 2 1243.27 1283.58 79.01 o -2 6 2 273.14 311.09 34.24 o -1 6 2 19011.98 19342.24 333.35 o 0 6 2 16679.19 17040.71 270.78 o 1 6 2 16608.17 16096.72 243.76 o 2 6 2 231.04 269.00 32.01 o 3 6 2 1283.06 1275.28 57.89 o 4 6 2 11008.12 10979.76 333.03 o 5 6 2 10283.33 10174.66 196.00 o 6 6 2 45.81 114.57 52.81 o -6 7 2 12483.31 11916.70 224.33 o -5 7 2 1211.61 1073.90 56.87 o -4 7 2 6520.29 6846.22 122.08 o -3 7 2 4506.43 4744.64 111.93 o -2 7 2 3865.15 3982.16 95.71 o -1 7 2 1653.42 1684.08 73.67 o 0 7 2 12874.54 13267.43 319.44 o 1 7 2 1918.22 1930.54 64.12 o 2 7 2 3671.65 3691.89 83.31 o 3 7 2 5670.19 5698.22 113.83 o 4 7 2 7837.13 8101.15 175.71 o 5 7 2 894.13 1035.11 64.61 o 6 7 2 10773.81 11021.36 327.37 o 7 7 2 18.79 68.53 67.73 o -7 8 2 2120.16 2118.79 133.86 o -6 8 2 987.48 924.28 69.22 o -5 8 2 2619.82 2581.98 96.76 o -4 8 2 9641.26 9731.11 174.50 o -3 8 2 1951.76 1794.97 128.45 o -2 8 2 12524.80 12939.33 225.59 o -1 8 2 3390.82 3463.76 89.91 o 0 8 2 11118.93 11793.13 300.85 o 1 8 2 4216.39 4401.23 114.07 o 2 8 2 12153.41 12470.29 334.22 o 3 8 2 1968.94 1987.58 76.18 o 4 8 2 8154.57 8533.29 195.99 o 5 8 2 3146.57 3177.77 123.55 o 6 8 2 1055.80 1089.77 112.71 o 7 8 2 2818.44 3159.47 135.55 o 8 8 2 2137.91 2363.15 125.30 o -8 9 2 76.17 139.48 101.87 o -7 9 2 1287.91 1333.83 100.01 o -6 9 2 655.65 715.02 82.59 o -5 9 2 1851.59 1736.66 112.28 o -4 9 2 86.15 47.54 64.60 o -3 9 2 13567.26 14015.37 252.48 o -2 9 2 22.83 32.02 54.98 o -1 9 2 6227.17 6398.93 238.52 o 0 9 2 355.91 398.97 51.33 o 1 9 2 4952.66 5061.14 131.91 o 2 9 2 23.30 226.38 62.27 o 3 9 2 16612.53 17807.37 296.74 o 4 9 2 64.81 55.93 65.07 o 5 9 2 2255.52 2395.31 174.37 o 6 9 2 702.70 482.15 84.02 o 7 9 2 1665.80 1653.19 116.13 o 8 9 2 56.23 -49.48 106.30 o 9 9 2 2215.88 2169.69 331.57 o -8 10 2 1127.29 742.86 290.54 o -7 10 2 1511.59 1270.75 119.71 o -6 10 2 20.29 16.20 90.57 o -5 10 2 971.34 952.14 87.08 o -4 10 2 3595.44 3506.91 130.81 o -3 10 2 822.27 761.43 73.22 o -2 10 2 5005.75 5148.75 147.81 o -1 10 2 683.90 716.84 67.96 o 0 10 2 699.95 677.25 61.28 o 1 10 2 590.85 647.31 62.74 o 2 10 2 4683.71 4885.78 145.13 o 3 10 2 901.73 1043.71 91.64 o 4 10 2 2891.55 2717.81 202.66 o 5 10 2 775.27 612.69 90.52 o 6 10 2 18.87 -17.91 93.10 o 7 10 2 1857.22 1785.02 125.83 o 8 10 2 1069.62 1025.96 153.89 o -6 11 2 3351.95 3206.95 166.79 o -5 11 2 323.62 247.47 103.75 o -4 11 2 789.98 884.73 109.76 o -3 11 2 3112.34 3091.81 131.28 o -2 11 2 1352.95 1345.12 188.52 o -1 11 2 731.18 718.67 93.26 o 0 11 2 2564.28 2785.37 166.12 o 1 11 2 862.33 754.89 76.18 o 2 11 2 981.49 782.62 99.71 o 3 11 2 2461.29 2750.57 206.57 o 4 11 2 1077.93 1145.57 127.04 o 5 11 2 205.90 100.64 110.65 o 6 11 2 2726.67 2819.25 245.92 o 7 11 2 444.70 312.33 346.39 o -5 12 2 2173.38 1998.12 344.50 o -4 12 2 471.69 382.65 170.35 o -3 12 2 121.26 127.47 122.64 o -2 12 2 28.74 -75.10 116.09 o -1 12 2 3931.75 4035.78 160.14 o 0 12 2 2027.13 2087.19 107.78 o 1 12 2 3316.20 3445.70 146.65 o 2 12 2 20.57 51.11 100.62 o 3 12 2 129.40 42.34 118.61 o 4 12 2 487.27 548.61 158.35 o 5 12 2 1880.68 1617.47 297.99 o -1 13 2 304.89 342.28 235.32 o 0 13 2 1377.62 1367.85 281.25 o 1 13 2 229.38 532.45 276.09 o 2 13 2 745.17 328.87 279.73 o 0 1 3 3146.67 3124.83 54.05 o 1 1 3 7353.51 7888.00 101.25 o -1 2 3 59193.86 60534.14 784.90 o 0 2 3 95526.30 98457.94 1199.82 o 1 2 3 59701.27 59140.66 988.96 o 2 2 3 3674.66 3760.70 86.77 o -2 3 3 33631.36 33136.39 365.07 o -1 3 3 22052.20 21392.36 338.65 o 0 3 3 12380.68 12337.23 244.22 o 1 3 3 17984.96 17816.97 214.55 o 2 3 3 31160.35 31560.62 506.68 o 3 3 3 1216.09 1311.98 53.22 o -3 4 3 5110.35 5244.64 100.70 o -2 4 3 36391.80 35271.40 354.85 o -1 4 3 23912.12 22954.41 510.73 o 0 4 3 162.95 195.90 18.84 o 1 4 3 24501.00 24284.73 514.03 o 2 4 3 39195.54 39302.15 593.64 o 3 4 3 3507.81 3321.24 97.28 o 4 4 3 3697.43 3479.23 88.82 o -4 5 3 12654.58 12482.78 210.23 o -3 5 3 15328.07 14772.66 205.15 o -2 5 3 1066.51 1133.13 45.07 o -1 5 3 18857.85 18467.86 228.94 o 0 5 3 6354.36 6194.01 123.03 o 1 5 3 16516.76 16392.72 262.23 o 2 5 3 184.95 315.37 27.91 o 3 5 3 16472.07 15967.99 222.22 o 4 5 3 11695.10 11469.55 173.42 o 5 5 3 9410.40 9509.59 183.82 o -5 6 3 3169.15 3138.61 90.40 o -4 6 3 5083.57 4839.93 144.39 o -3 6 3 24253.76 23854.49 384.70 o -2 6 3 10650.86 10688.94 128.01 o -1 6 3 14806.51 15387.80 251.79 o 0 6 3 244.42 335.87 37.42 o 1 6 3 13593.89 13974.95 408.55 o 2 6 3 9289.34 9349.52 195.27 o 3 6 3 25990.96 26342.44 694.45 o 4 6 3 4176.60 4335.76 108.66 o 5 6 3 2149.56 2356.13 92.24 o 6 6 3 327.07 421.40 62.50 o -6 7 3 5446.57 5398.72 142.79 o -5 7 3 7564.47 7281.09 130.43 o -4 7 3 3144.16 3244.10 88.51 o -3 7 3 10529.08 10234.88 289.71 o -2 7 3 5808.70 6166.96 104.59 o -1 7 3 15510.52 15708.54 308.29 o 0 7 3 1749.11 1794.01 91.41 o 1 7 3 15504.04 15860.97 177.92 o 2 7 3 4455.64 4637.07 125.61 o 3 7 3 9067.28 9120.39 241.30 o 4 7 3 1827.29 1946.23 87.39 o 5 7 3 6501.52 6416.37 142.88 o 6 7 3 5303.81 5609.83 131.26 o 7 7 3 269.51 285.61 88.44 o -7 8 3 1529.32 1373.39 95.37 o -6 8 3 1544.26 1369.60 122.59 o -5 8 3 4735.73 4679.19 120.15 o -4 8 3 4984.14 4965.70 119.60 o -3 8 3 294.47 355.90 52.27 o -2 8 3 1250.88 1391.05 69.11 o -1 8 3 6749.77 6974.68 158.71 o 0 8 3 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