#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104091.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_2104091_Fobs loop_ _publ_author_name 'Hansson, Christian' 'Lindqvist, Maria' 'Oskarsson, \%Ake' _publ_section_title ; Cis/trans isomers of PtX~2~L~2~ (X = halogen, L = neutral ligand); the crystal structures of two polymorphs of cis-dichlorobis(dibenzyl sulfido-\kS)platinum(II) in the temperature range 100--295K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 187 _journal_page_last 195 _journal_volume 64 _journal_year 2008 _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 102.499 _cell_angle_gamma 90.000 _cell_length_a 28.4657 _cell_length_b 15.4653 _cell_length_c 12.6114 _exptl_crystal_F_000 2720.00 _reflns_d_resolution_high 0.6572 _[local]_cod_data_source_file ry5016abmon200sup9.hkl _[local]_cod_data_source_block abmon200 #BEGIN Tags that were not found in dictionaries: _shelx_title ' abmon200 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 721.81 _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 419394.69 264446.16 2098.92 o 6 0 0 140387.17 142906.81 1893.00 o 8 0 0 240311.63 235192.77 2811.25 o 10 0 0 450815.00 440064.47 4311.43 o 14 0 0 253334.14 267773.91 1598.11 o 16 0 0 11820.89 14402.04 449.89 o 18 0 0 375135.75 379166.69 2192.93 o 20 0 0 5794.43 5019.28 392.25 o 22 0 0 145555.03 148201.97 1571.25 o 24 0 0 48627.67 50230.86 1013.93 o 26 0 0 45199.32 46122.27 1158.30 o 28 0 0 46342.33 48403.97 2164.67 o 30 0 0 3340.75 3346.09 331.26 o 32 0 0 51413.34 55084.44 1692.40 o 34 0 0 42.93 674.48 323.51 o 36 0 0 24330.30 26003.24 1388.84 o 38 0 0 3176.98 2940.17 450.62 o 40 0 0 12997.54 14020.13 626.23 o 3 1 0 134837.72 129483.75 11581.56 o 5 1 0 7060.15 9105.89 178.48 o 7 1 0 521004.06 510302.03 5894.73 o 9 1 0 16940.50 21758.73 439.17 o 11 1 0 243246.02 240417.08 6039.63 o 13 1 0 15553.71 16738.93 529.63 o 15 1 0 46332.82 43952.95 807.17 o 17 1 0 24436.34 26332.48 576.91 o 19 1 0 59167.05 60838.50 902.58 o 21 1 0 18994.44 20072.41 441.10 o 23 1 0 6351.05 5707.26 305.62 o 25 1 0 33062.57 32594.15 860.28 o 27 1 0 95.84 162.16 172.30 o 29 1 0 22947.24 23740.39 584.99 o 31 1 0 1595.44 1491.38 216.14 o 33 1 0 14559.03 15137.20 364.20 o 35 1 0 4024.15 3662.58 285.74 o 37 1 0 1446.09 1444.03 284.55 o 39 1 0 5509.22 5591.81 358.66 o 0 2 0 345.59 612.38 75.26 o 2 2 0 7796.03 8753.28 95.63 o 4 2 0 13199.64 15910.68 279.75 o 6 2 0 115086.66 124415.36 1330.63 o 8 2 0 36290.18 40089.76 651.89 o 10 2 0 42126.00 40752.28 767.16 o 12 2 0 564.75 684.90 71.62 o 14 2 0 16450.40 15935.25 632.03 o 16 2 0 7516.35 6918.24 158.47 o 18 2 0 22256.99 22497.79 380.50 o 20 2 0 14886.80 13990.76 490.74 o 22 2 0 4683.76 4418.87 368.19 o 24 2 0 24836.98 24752.21 391.18 o 26 2 0 53.51 49.30 195.18 o 28 2 0 6073.35 6031.54 235.28 o 30 2 0 42.46 -4.49 190.85 o 32 2 0 3857.41 3656.50 257.44 o 34 2 0 1181.24 918.53 237.11 o 36 2 0 1398.36 1226.17 266.92 o 38 2 0 1107.78 682.14 296.80 o 40 2 0 1700.36 1477.39 324.77 o 1 3 0 180014.64 175165.58 2319.70 o 3 3 0 56917.39 57502.46 834.59 o 5 3 0 7227.69 8921.43 111.58 o 7 3 0 229802.00 245464.31 2292.67 o 9 3 0 3055.85 3418.62 75.63 o 11 3 0 144874.86 152360.64 1071.84 o 13 3 0 14459.64 13077.25 177.25 o 15 3 0 54934.31 55847.11 1315.53 o 17 3 0 85886.23 86915.49 1905.32 o 19 3 0 16122.24 15799.56 483.74 o 21 3 0 75231.65 77111.14 1821.94 o 23 3 0 77.77 17.20 186.06 o 25 3 0 65346.01 66656.91 1225.16 o 27 3 0 758.84 596.31 171.04 o 29 3 0 31542.64 32930.93 843.52 o 31 3 0 11680.96 10462.21 348.30 o 33 3 0 12564.87 12138.78 350.85 o 35 3 0 9824.62 10119.48 358.46 o 37 3 0 2558.24 2352.03 293.05 o 39 3 0 10013.22 10388.43 405.91 o 41 3 0 281.21 163.39 588.10 o 0 4 0 5256.05 4662.18 341.89 o 2 4 0 29631.38 32547.15 364.11 o 4 4 0 24535.98 25870.14 233.98 o 6 4 0 34553.23 36179.63 533.24 o 8 4 0 51640.33 56737.47 762.96 o 10 4 0 33010.28 34582.64 386.43 o 12 4 0 18024.69 19023.54 172.59 o 14 4 0 66566.66 65102.79 388.87 o 16 4 0 32.79 117.01 71.63 o 18 4 0 66237.62 64177.67 404.45 o 20 4 0 4041.12 3861.98 111.87 o 22 4 0 23194.98 26315.97 584.18 o 24 4 0 19756.31 19925.46 747.58 o 26 4 0 18338.11 19202.02 1035.19 o 28 4 0 14732.47 15409.10 344.70 o 30 4 0 3960.69 3732.58 235.68 o 32 4 0 18442.39 18231.97 519.98 o 34 4 0 144.73 171.72 330.14 o 36 4 0 12352.21 12626.93 435.49 o 38 4 0 866.74 445.06 277.15 o 40 4 0 7574.07 7825.73 975.32 o 1 5 0 1004.41 1050.04 62.15 o 3 5 0 86.61 280.14 151.36 o 5 5 0 26.09 128.36 59.05 o 7 5 0 11524.47 11787.52 122.61 o 9 5 0 87.11 155.64 49.50 o 11 5 0 2095.91 2304.71 107.01 o 13 5 0 48.27 17.41 56.16 o 15 5 0 32.18 94.31 59.78 o 17 5 0 10610.07 10141.37 308.06 o 19 5 0 236.22 171.24 74.51 o 21 5 0 9393.81 9063.31 269.27 o 23 5 0 20.56 -27.24 176.26 o 25 5 0 4083.18 3871.61 371.83 o 27 5 0 9.78 -6.36 213.73 o 29 5 0 1709.29 1424.24 213.43 o 31 5 0 1640.21 1008.46 220.94 o 33 5 0 34.66 130.94 467.79 o 35 5 0 206.75 221.79 295.34 o 37 5 0 15.91 -138.48 268.76 o 39 5 0 908.13 357.45 373.46 o 0 6 0 72947.26 73069.42 4367.95 o 2 6 0 2854.23 3170.96 105.19 o 4 6 0 30894.28 30813.24 407.75 o 6 6 0 4206.29 3833.44 109.16 o 8 6 0 39170.02 38529.66 392.73 o 10 6 0 4069.78 3685.29 113.82 o 12 6 0 6753.87 6218.78 310.87 o 14 6 0 15324.01 15430.68 159.64 o 16 6 0 1790.03 1815.82 86.18 o 18 6 0 21862.85 22470.90 352.45 o 20 6 0 525.40 505.47 123.27 o 22 6 0 21156.39 21239.68 383.12 o 24 6 0 3671.49 3013.64 234.24 o 26 6 0 7448.18 6907.23 256.90 o 28 6 0 3349.02 2925.66 234.85 o 30 6 0 468.78 317.24 217.89 o 32 6 0 5000.04 4105.93 292.20 o 34 6 0 9.97 -49.26 257.25 o 36 6 0 3304.38 2742.49 363.75 o 38 6 0 199.78 -27.31 453.47 o 1 7 0 65645.82 62091.55 908.17 o 3 7 0 102647.92 102508.55 735.83 o 5 7 0 30118.07 29242.68 537.87 o 7 7 0 106752.40 109161.73 618.52 o 9 7 0 551.73 512.16 55.14 o 11 7 0 107295.78 108272.15 1199.20 o 13 7 0 37411.03 38616.99 801.12 o 15 7 0 82243.69 83482.88 855.96 o 17 7 0 42488.79 42331.10 534.52 o 19 7 0 16709.03 17187.52 392.38 o 21 7 0 27888.77 30377.66 561.61 o 23 7 0 310.74 425.24 140.24 o 25 7 0 37499.42 37390.77 445.94 o 27 7 0 986.98 707.21 192.55 o 29 7 0 15236.08 14983.61 416.39 o 31 7 0 8289.69 8686.80 433.53 o 33 7 0 8120.25 7165.62 462.53 o 35 7 0 12892.23 12551.36 483.37 o 37 7 0 939.97 401.55 356.62 o 39 7 0 5803.79 5666.14 809.13 o 0 8 0 39456.05 37866.81 1760.95 o 2 8 0 617.55 454.25 93.46 o 4 8 0 82581.87 83022.83 953.99 o 6 8 0 33546.29 32865.34 311.14 o 8 8 0 17129.64 15840.74 308.21 o 10 8 0 24150.53 23390.49 436.44 o 12 8 0 5928.19 5487.52 109.14 o 14 8 0 36209.45 38318.04 1114.68 o 16 8 0 429.36 396.66 78.83 o 18 8 0 11803.78 12054.22 393.57 o 20 8 0 500.60 316.14 112.63 o 22 8 0 11015.87 11642.29 244.49 o 24 8 0 10996.63 10947.17 273.62 o 26 8 0 1866.45 1574.02 277.67 o 28 8 0 7867.21 7863.48 676.79 o 30 8 0 209.16 -119.19 417.99 o 32 8 0 4514.96 3902.57 390.72 o 34 8 0 283.00 13.70 360.56 o 36 8 0 2393.99 2114.83 362.86 o 38 8 0 1042.48 1036.31 627.27 o 1 9 0 3303.08 3560.41 147.05 o 3 9 0 14618.39 14259.60 261.73 o 5 9 0 6215.35 6971.49 180.91 o 7 9 0 40586.58 40864.60 595.95 o 9 9 0 743.28 900.12 103.32 o 11 9 0 20198.56 20494.93 403.10 o 13 9 0 3992.41 3909.68 113.37 o 15 9 0 11498.19 11596.19 197.96 o 17 9 0 5153.56 4798.29 196.67 o 19 9 0 2893.50 2821.50 184.26 o 21 9 0 11497.98 11383.61 456.37 o 23 9 0 450.52 313.62 152.64 o 25 9 0 11607.31 11443.28 1194.39 o 27 9 0 117.16 -14.67 274.87 o 29 9 0 6556.04 6197.81 388.84 o 31 9 0 2112.17 1824.50 536.34 o 33 9 0 1729.99 1247.62 443.17 o 35 9 0 1297.80 1235.58 400.13 o 37 9 0 707.36 491.29 422.57 o 0 10 0 140984.88 133540.00 9470.04 o 2 10 0 24820.32 23511.69 861.93 o 4 10 0 130502.65 118401.15 1267.13 o 6 10 0 43254.43 42957.19 489.29 o 8 10 0 65618.08 63532.59 595.48 o 10 10 0 77713.56 74522.88 664.95 o 12 10 0 16540.70 16636.58 351.33 o 14 10 0 90347.30 89985.96 740.38 o 16 10 0 2532.49 2137.85 175.35 o 18 10 0 75188.91 80180.67 2654.57 o 20 10 0 11582.01 11871.82 353.03 o 22 10 0 32011.57 31107.33 507.61 o 24 10 0 18050.10 18950.94 736.94 o 26 10 0 18483.33 18479.65 495.29 o 28 10 0 21760.72 22723.02 685.74 o 30 10 0 3088.26 2912.12 374.06 o 32 10 0 17917.22 18279.27 1177.04 o 34 10 0 26.96 145.49 556.21 o 36 10 0 12873.21 13802.74 910.41 o 1 11 0 22551.13 22746.00 581.67 o 3 11 0 62651.27 58908.65 1491.18 o 5 11 0 15686.78 14490.95 366.37 o 7 11 0 61434.64 60723.49 767.72 o 9 11 0 706.86 759.26 98.28 o 11 11 0 39326.93 38649.77 422.42 o 13 11 0 12276.12 13077.71 239.15 o 15 11 0 20390.57 20091.00 408.85 o 17 11 0 13923.54 14268.57 542.42 o 19 11 0 12154.94 11327.75 284.32 o 21 11 0 25786.57 25905.40 564.06 o 23 11 0 1542.99 1095.36 180.46 o 25 11 0 17904.12 18277.69 504.95 o 27 11 0 34.50 198.88 291.80 o 29 11 0 14002.46 14350.86 840.74 o 31 11 0 3290.65 3701.01 415.71 o 33 11 0 3982.74 4421.45 448.49 o 35 11 0 5141.04 5592.73 748.14 o 0 12 0 1139.28 1162.21 268.03 o 2 12 0 27.31 57.45 139.11 o 4 12 0 1330.92 1124.34 103.36 o 6 12 0 26.66 90.06 99.63 o 8 12 0 18.58 22.08 106.10 o 10 12 0 104.42 98.12 113.01 o 12 12 0 165.60 268.22 111.36 o 14 12 0 378.53 237.06 132.85 o 16 12 0 3.36 85.48 141.05 o 18 12 0 265.15 395.83 155.90 o 20 12 0 382.51 363.09 164.52 o 22 12 0 2227.68 1798.02 197.81 o 24 12 0 134.60 469.51 271.99 o 26 12 0 8.20 26.30 391.13 o 28 12 0 233.77 372.18 331.92 o 30 12 0 186.64 6.64 348.59 o 32 12 0 4.20 -171.23 567.40 o 34 12 0 272.17 128.87 415.93 o 1 13 0 20582.01 20856.79 429.50 o 3 13 0 46036.82 48354.67 842.14 o 5 13 0 9860.02 10211.02 400.93 o 7 13 0 38817.70 38901.24 965.25 o 9 13 0 188.01 235.24 118.04 o 11 13 0 67380.00 67183.73 601.41 o 13 13 0 10701.04 10614.23 306.02 o 15 13 0 25263.64 24555.13 423.67 o 17 13 0 12693.90 12924.70 376.26 o 19 13 0 11951.57 11798.80 272.19 o 21 13 0 20587.87 20243.25 395.00 o 23 13 0 3826.87 3322.40 227.40 o 25 13 0 13663.37 13288.13 915.45 o 27 13 0 245.07 327.26 317.84 o 29 13 0 16660.62 16733.15 573.94 o 31 13 0 1027.94 725.64 386.88 o 33 13 0 7002.67 6692.46 621.39 o 0 14 0 58615.69 62429.34 1009.45 o 2 14 0 3231.77 2711.68 331.04 o 4 14 0 87211.02 91533.74 857.61 o 6 14 0 24962.51 25804.27 983.99 o 8 14 0 38459.00 37091.95 1803.42 o 10 14 0 51044.86 50131.20 546.04 o 12 14 0 19817.23 19842.93 379.58 o 14 14 0 59987.27 60895.36 742.67 o 16 14 0 42.21 264.42 161.86 o 18 14 0 44894.54 44886.89 529.43 o 20 14 0 4232.73 4286.31 231.13 o 22 14 0 34473.67 35181.45 621.98 o 24 14 0 11785.92 12024.58 752.61 o 26 14 0 8504.19 7575.59 440.32 o 28 14 0 18251.80 18802.66 599.44 o 30 14 0 3654.69 3347.73 431.92 o 32 14 0 11635.98 11441.80 591.41 o 1 15 0 7322.44 7170.47 347.66 o 3 15 0 14128.86 14432.61 468.91 o 5 15 0 1709.58 1306.00 286.46 o 7 15 0 13259.72 12905.96 414.20 o 9 15 0 707.49 509.31 177.27 o 11 15 0 14688.58 14826.65 403.87 o 13 15 0 3074.08 2762.48 249.34 o 15 15 0 9982.43 10892.38 335.65 o 17 15 0 11744.18 11443.48 350.45 o 19 15 0 1316.04 1323.93 251.20 o 21 15 0 11138.20 11745.86 449.20 o 23 15 0 147.78 81.14 470.59 o 25 15 0 6652.38 6326.94 661.96 o 27 15 0 1759.55 1528.25 378.33 o 29 15 0 2299.36 2137.81 450.73 o 31 15 0 1240.75 1382.12 609.92 o 0 16 0 12244.98 11546.02 628.39 o 2 16 0 225.87 395.55 277.94 o 4 16 0 13555.41 13664.53 444.06 o 6 16 0 3673.92 3100.47 259.92 o 8 16 0 3885.35 3219.36 223.11 o 10 16 0 7186.51 6881.21 511.28 o 12 16 0 2381.78 2203.22 249.49 o 14 16 0 5336.73 5167.44 297.85 o 16 16 0 107.23 291.78 242.41 o 18 16 0 4274.30 4194.03 301.73 o 20 16 0 99.49 182.20 258.49 o 22 16 0 2945.30 3001.09 305.32 o 24 16 0 371.43 457.72 504.73 o 26 16 0 1076.96 890.82 536.62 o 1 17 0 20103.96 20960.45 554.14 o 3 17 0 35638.37 38967.65 689.54 o 5 17 0 6867.92 5687.23 502.67 o 7 17 0 33728.48 33684.65 2061.96 o 9 17 0 994.30 616.11 251.50 o 11 17 0 28686.60 31318.10 1062.61 o 13 17 0 3100.01 3323.31 288.07 o 15 17 0 17663.22 19297.62 555.92 o 17 17 0 14594.57 15230.59 426.84 o 19 17 0 4391.17 4109.40 330.89 o 21 17 0 15150.72 17160.63 463.77 o 0 18 0 12102.36 12347.88 712.32 o 2 18 0 389.53 129.56 324.16 o 4 18 0 14450.84 15678.40 540.49 o 6 18 0 3843.88 3149.36 310.73 o 8 18 0 4704.69 3889.73 314.20 o 10 18 0 6143.03 6179.85 382.74 o 12 18 0 3054.69 2439.83 295.86 o 14 18 0 5027.47 5057.77 441.99 o 16 18 0 331.63 343.79 285.68 o 18 18 0 5714.43 5221.98 361.32 o 1 19 0 98.11 15.40 356.31 o 7 19 0 395.86 97.36 496.89 o 11 19 0 447.25 329.27 336.61 o 13 19 0 660.73 331.31 353.29 o 17 19 0 806.04 233.98 410.27 o 19 19 0 17.42 226.62 584.18 o 21 19 0 684.89 579.71 637.90 o 0 20 0 3711.43 3711.02 627.83 o 2 20 0 387.62 207.29 401.20 o 4 20 0 3119.64 3069.45 433.90 o 6 20 0 1356.42 637.86 410.14 o 8 20 0 1327.00 792.20 399.57 o 10 20 0 3234.02 2601.22 433.93 o 12 20 0 1196.47 367.48 409.79 o 14 20 0 4091.63 3859.75 494.94 o 16 20 0 192.15 5.60 609.36 o 18 20 0 4717.41 4580.57 519.83 o 20 20 0 960.02 616.90 467.67 o 1 21 0 1139.55 910.05 435.53 o 3 21 0 4453.99 4432.53 499.10 o 5 21 0 376.79 -20.14 600.41 o 7 21 0 5615.45 5702.96 509.05 o 9 21 0 126.09 -151.08 610.48 o 11 21 0 4107.44 3765.21 488.12 o 13 21 0 867.41 589.86 449.01 o 15 21 0 2806.79 2595.79 513.68 o 17 21 0 3339.22 2939.94 724.63 o 19 21 0 470.14 397.85 665.32 o 0 22 0 504.72 489.06 666.44 o 2 22 0 250.74 9.91 463.29 o 4 22 0 105.26 438.70 609.92 o 8 22 0 586.28 -136.60 488.02 o 10 22 0 1998.84 2458.16 727.43 o -41 1 1 199.05 305.52 564.04 o -39 1 1 11546.74 11644.33 519.03 o -37 1 1 608.20 461.43 264.96 o -35 1 1 16760.57 17143.01 502.77 o -33 1 1 5976.30 5684.72 284.55 o -31 1 1 16766.06 16912.61 425.54 o -29 1 1 26423.44 27825.34 1114.37 o -27 1 1 5929.74 6281.50 349.50 o -25 1 1 65339.53 67408.64 837.49 o -23 1 1 11.47 68.28 215.75 o -21 1 1 99196.16 100308.40 922.72 o -19 1 1 13314.08 13559.31 224.88 o -17 1 1 140770.83 144843.30 926.39 o -15 1 1 105997.96 105442.67 2561.40 o -13 1 1 71341.47 73595.13 551.37 o -11 1 1 183883.05 179663.64 1834.78 o -9 1 1 1189.99 1045.56 43.53 o -7 1 1 367210.84 365914.28 3077.87 o -5 1 1 55199.46 61774.86 351.40 o -3 1 1 304754.00 299270.63 3882.82 o 1 1 1 261793.16 239841.20 21159.31 o 3 1 1 168278.69 168510.45 2430.75 o 5 1 1 140845.80 147712.92 5746.34 o 7 1 1 284047.28 286640.34 9648.79 o 9 1 1 250.40 371.67 48.45 o 11 1 1 269003.06 292143.78 7815.97 o 13 1 1 21548.24 24169.46 826.47 o 15 1 1 139432.13 130243.49 1297.35 o 17 1 1 71674.72 68005.69 1621.05 o 19 1 1 53493.67 52177.97 507.40 o 21 1 1 70416.44 67863.02 614.93 o 23 1 1 9027.94 9062.47 341.72 o 25 1 1 63049.04 63955.26 1660.31 o 27 1 1 901.29 929.75 175.96 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