#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015477.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_2015477_Fobs loop_ _publ_author_name 'Angle, Christina S.' 'DiPasquale, Antonio G.' 'Rheingold, Arnold L.' 'Doerrer, Linda H.' _publ_section_title ; Red and yellow solvates of chloro(2,2':6',2''-terpyridine)platinum(II) chloride and Pt···Pt interactions ; _journal_coeditor_code FG3017 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m340 _journal_page_last m342 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.331 _cell_angle_gamma 90.000 _cell_length_a 6.7404 _cell_length_b 13.2978 _cell_length_c 20.9537 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7683 _[local]_cod_data_source_file fg3017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 608.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 370608.91 444932.72 8148.52 o 4 0 0 63795.03 66649.77 1129.64 o 6 0 0 21232.88 22245.11 678.84 o 8 0 0 11906.85 11797.27 1481.91 o 1 1 0 300.10 159.55 22.12 o 2 1 0 34984.52 37847.31 483.84 o 3 1 0 1236.85 1560.80 66.77 o 4 1 0 3509.00 4278.28 341.77 o 5 1 0 247.28 198.30 56.29 o 6 1 0 23.06 263.05 104.72 o 7 1 0 1576.48 1672.57 154.74 o 8 1 0 43.66 116.04 115.18 o 0 2 0 69130.72 84721.52 1387.10 o 1 2 0 6481.99 6802.08 246.64 o 2 2 0 93762.20 98001.28 1354.80 o 3 2 0 3339.96 3351.51 101.07 o 4 2 0 60180.39 61662.56 920.33 o 5 2 0 2551.37 2433.30 109.31 o 6 2 0 23248.61 22434.81 551.09 o 7 2 0 296.97 229.13 90.15 o 8 2 0 9038.34 10034.81 417.65 o 1 3 0 836.72 645.66 40.39 o 2 3 0 1028.82 1013.99 88.52 o 3 3 0 87.42 74.60 56.79 o 4 3 0 0.79 43.92 57.00 o 5 3 0 106.81 75.34 49.10 o 6 3 0 162.78 399.76 142.27 o 7 3 0 72.76 259.58 116.96 o 8 3 0 4.15 386.44 148.73 o 0 4 0 58730.24 64758.98 1053.70 o 1 4 0 3647.29 4118.22 122.83 o 2 4 0 46744.84 48485.75 622.25 o 3 4 0 171.89 373.15 100.80 o 4 4 0 21163.04 21966.51 441.81 o 5 4 0 54.21 50.10 48.26 o 6 4 0 12800.64 13019.81 493.64 o 7 4 0 136.26 196.68 129.43 o 8 4 0 8878.42 8231.96 394.06 o 1 5 0 22.65 1.85 24.74 o 2 5 0 1588.09 1562.57 66.17 o 3 5 0 109.92 118.53 40.85 o 4 5 0 438.91 524.25 70.24 o 5 5 0 17.87 119.15 72.04 o 6 5 0 539.77 543.82 141.82 o 7 5 0 307.95 345.34 138.13 o 8 5 0 116.81 135.15 139.29 o 0 6 0 96642.27 102992.52 1671.67 o 1 6 0 387.12 505.64 42.78 o 2 6 0 46915.18 49579.73 651.45 o 3 6 0 339.17 577.95 60.63 o 4 6 0 19966.83 19600.33 454.64 o 5 6 0 510.48 540.28 97.02 o 6 6 0 8922.25 8646.77 663.67 o 7 6 0 571.38 343.64 183.38 o 1 7 0 17.26 45.72 26.25 o 2 7 0 747.98 754.21 66.03 o 3 7 0 185.62 103.17 57.17 o 4 7 0 6.12 146.57 76.86 o 5 7 0 220.30 185.37 88.00 o 6 7 0 50.76 214.10 109.62 o 7 7 0 491.11 540.27 176.84 o 0 8 0 35491.48 35467.17 656.96 o 1 8 0 5340.33 5256.61 159.15 o 2 8 0 33182.83 31653.42 1055.62 o 3 8 0 5433.96 5375.61 208.12 o 4 8 0 19500.15 19315.54 474.22 o 5 8 0 4334.90 4432.29 321.57 o 6 8 0 9017.16 9197.87 353.39 o 7 8 0 859.06 893.72 200.57 o 1 9 0 68.35 66.37 41.67 o 2 9 0 110.16 77.97 53.15 o 3 9 0 3.30 -62.51 62.51 o 4 9 0 613.44 620.23 113.55 o 5 9 0 28.57 -41.33 86.74 o 6 9 0 707.37 780.13 146.72 o 7 9 0 26.14 244.24 205.85 o 0 10 0 27868.19 28200.00 751.01 o 1 10 0 5898.10 5590.10 169.07 o 2 10 0 21690.54 21115.19 405.14 o 3 10 0 6288.16 6579.94 252.41 o 4 10 0 9896.06 10785.29 631.65 o 5 10 0 4164.97 4294.63 234.84 o 6 10 0 5469.33 5293.01 271.50 o 1 11 0 20.25 71.03 64.30 o 2 11 0 1374.41 1466.95 134.72 o 3 11 0 166.17 258.95 97.01 o 4 11 0 2229.63 1906.21 189.34 o 5 11 0 19.08 74.32 118.23 o 6 11 0 859.68 988.22 166.17 o 0 12 0 16194.01 16643.08 693.89 o 1 12 0 1401.87 1553.74 143.21 o 2 12 0 13479.35 13636.63 763.77 o 3 12 0 2479.29 2994.62 193.64 o 4 12 0 10786.32 10455.34 370.97 o 5 12 0 3654.97 3904.83 238.68 o 6 12 0 6201.59 6101.14 325.36 o 1 13 0 9.18 5.92 142.22 o 2 13 0 184.23 328.58 147.88 o 3 13 0 42.09 -52.52 143.32 o 4 13 0 472.01 532.89 142.40 o 5 13 0 257.05 368.70 139.04 o 0 14 0 19368.31 19236.14 825.19 o 1 14 0 2218.47 2090.85 174.75 o 2 14 0 15251.45 15002.67 589.43 o 3 14 0 2832.81 2096.77 373.65 o 4 14 0 8763.13 8416.02 1175.47 o 1 15 0 0.14 146.11 133.64 o 2 15 0 472.01 489.10 167.69 o 3 15 0 65.90 243.15 329.59 o 4 15 0 390.00 458.88 308.00 o 0 16 0 7445.91 7505.03 502.95 o 1 16 0 1666.66 1894.73 310.67 o 2 16 0 7491.51 7834.96 440.20 o 3 16 0 2358.78 2501.38 507.84 o 1 17 0 2.19 -145.54 145.54 o -7 0 1 18.27 61.92 114.22 o -5 0 1 263.16 359.57 91.29 o -3 0 1 1591.73 1699.77 90.13 o -1 0 1 3388.56 3222.32 89.35 o 1 0 1 29.92 -15.80 15.80 o 3 0 1 2134.55 1990.97 86.99 o 5 0 1 6136.53 6101.50 301.77 o 7 0 1 2560.49 2338.88 237.23 o -8 1 1 15562.77 15521.74 436.48 o -7 1 1 434.19 197.52 88.50 o -6 1 1 49490.39 49034.07 860.03 o -5 1 1 343.91 542.53 80.98 o -4 1 1 116961.94 121259.48 1499.36 o -3 1 1 32.36 52.74 23.62 o -2 1 1 207347.11 234705.14 2791.51 o -1 1 1 3632.96 3692.23 87.92 o 0 1 1 146255.23 161387.48 1775.79 o 1 1 1 437.60 381.70 32.87 o 2 1 1 60533.62 70652.80 871.22 o 3 1 1 456.82 584.30 42.39 o 4 1 1 35000.53 36413.06 499.15 o 5 1 1 9.08 6.97 47.97 o 6 1 1 17481.74 17894.43 415.09 o 7 1 1 77.03 136.07 82.96 o 8 1 1 10140.44 10519.89 354.49 o -8 2 1 143.55 450.10 153.73 o -7 2 1 46.76 48.38 83.41 o -6 2 1 965.75 1061.60 136.01 o -5 2 1 70.89 111.96 45.18 o -4 2 1 384.29 783.84 166.07 o -3 2 1 196.82 221.97 39.34 o -2 2 1 42.19 22.82 106.77 o -1 2 1 241.14 197.38 18.71 o 0 2 1 2383.65 2715.65 63.24 o 1 2 1 179.04 63.05 18.17 o 2 2 1 22.71 -23.67 34.01 o 3 2 1 2188.26 2239.33 83.80 o 4 2 1 389.67 666.01 76.59 o 5 2 1 1767.64 1790.33 138.05 o 6 2 1 8.08 174.88 87.28 o 7 2 1 1672.23 1806.11 150.53 o 8 2 1 226.91 276.56 150.56 o -8 3 1 15129.38 14268.71 503.53 o -7 3 1 97.66 196.40 116.66 o -6 3 1 25534.33 25455.59 587.49 o -5 3 1 8.90 32.61 49.15 o -4 3 1 42943.84 41699.48 657.80 o -3 3 1 51.17 124.81 33.96 o -2 3 1 53199.31 56168.76 706.26 o -1 3 1 11.23 104.75 31.23 o 0 3 1 59020.54 63812.71 726.58 o 1 3 1 98.26 429.55 84.30 o 2 3 1 39566.71 41313.25 533.27 o 3 3 1 212.60 296.42 44.52 o 4 3 1 29281.29 28570.40 485.25 o 5 3 1 38.74 152.17 50.76 o 6 3 1 30977.35 30744.44 696.02 o 7 3 1 37.70 -20.11 101.76 o 8 3 1 16416.91 16778.61 554.92 o -8 4 1 12.97 148.06 150.05 o -7 4 1 876.84 588.90 156.27 o -6 4 1 190.99 238.49 487.59 o -5 4 1 2150.80 2032.26 178.02 o -4 4 1 2.77 119.97 96.88 o -3 4 1 3082.72 2847.95 98.97 o -2 4 1 181.21 188.97 33.26 o -1 4 1 7005.02 6702.63 137.88 o 0 4 1 2370.25 2193.26 55.71 o 1 4 1 5130.19 4974.27 97.48 o 2 4 1 429.76 449.65 45.92 o 3 4 1 11.12 12.71 33.06 o 4 4 1 2112.26 2013.71 119.85 o 5 4 1 930.67 1042.00 92.64 o 6 4 1 933.92 1118.13 138.98 o 7 4 1 877.20 1096.77 263.71 o 8 4 1 24.76 66.25 131.65 o -8 5 1 6164.24 6365.85 398.98 o -7 5 1 17.09 -19.16 119.05 o -6 5 1 19506.63 18513.22 627.18 o -5 5 1 94.33 115.81 68.65 o -4 5 1 39595.36 38706.18 765.90 o -3 5 1 270.27 368.87 33.67 o -2 5 1 51696.11 53415.63 783.64 o -1 5 1 145.57 299.69 64.34 o 0 5 1 37718.18 39273.26 479.12 o 1 5 1 2932.64 2769.92 96.33 o 2 5 1 32764.73 34033.27 463.18 o 3 5 1 3106.60 2987.83 87.96 o 4 5 1 31583.14 31382.29 535.92 o 5 5 1 2232.87 2206.76 117.63 o 6 5 1 19481.06 18997.31 639.43 o 7 5 1 619.00 706.63 171.53 o 8 5 1 11780.29 11548.67 457.22 o -7 6 1 114.96 105.34 126.12 o -6 6 1 715.17 692.82 126.54 o -5 6 1 502.79 645.50 105.68 o -4 6 1 733.13 681.95 99.83 o -3 6 1 4859.31 4945.48 119.92 o -2 6 1 1397.80 1324.64 77.99 o -1 6 1 2826.13 3006.47 138.34 o 0 6 1 7060.00 7446.08 132.91 o 1 6 1 56.71 108.94 34.46 o 2 6 1 6171.50 6135.76 129.60 o 3 6 1 637.32 719.74 115.83 o 4 6 1 1862.13 1729.34 129.04 o 5 6 1 988.23 1034.94 137.46 o 6 6 1 319.07 406.64 142.61 o 7 6 1 98.63 78.29 247.91 o -7 7 1 373.17 148.25 151.95 o -6 7 1 15091.82 15028.96 437.84 o -5 7 1 592.43 815.12 180.72 o -4 7 1 25262.64 25224.35 558.97 o -3 7 1 2598.86 2219.35 130.36 o -2 7 1 35651.79 36202.66 574.52 o -1 7 1 13551.78 14421.18 273.32 o 0 7 1 23743.11 24526.41 335.51 o 1 7 1 10887.88 11150.83 224.71 o 2 7 1 10796.65 10683.12 193.71 o 3 7 1 5556.63 5189.57 195.16 o 4 7 1 11547.11 11426.51 592.79 o 5 7 1 1193.40 1128.48 133.32 o 6 7 1 11455.80 11387.09 385.65 o 7 7 1 203.13 271.69 156.71 o -7 8 1 30.15 113.30 151.84 o -6 8 1 6.59 -96.82 96.82 o -5 8 1 33.38 -5.29 80.97 o -4 8 1 31.32 29.56 74.49 o -3 8 1 125.96 145.42 68.32 o -2 8 1 63.60 94.21 77.16 o -1 8 1 17.26 28.09 32.78 o 0 8 1 1132.13 1132.05 59.87 o 1 8 1 28.27 5.15 29.89 o 2 8 1 7.10 39.28 75.90 o 3 8 1 442.47 372.47 87.16 o 4 8 1 226.80 287.43 93.50 o 5 8 1 216.65 429.28 104.68 o 6 8 1 12.46 -4.02 98.14 o 7 8 1 182.62 119.50 150.90 o -7 9 1 1683.79 1933.59 273.66 o -6 9 1 10869.54 11071.52 386.96 o -5 9 1 2680.20 2257.93 186.44 o -4 9 1 21780.58 22198.87 536.80 o -3 9 1 4017.08 3854.54 185.93 o -2 9 1 20567.93 20188.08 419.00 o -1 9 1 6441.51 6371.25 181.81 o 0 9 1 19597.78 19685.80 315.25 o 1 9 1 7150.92 6997.90 184.47 o 2 9 1 20918.50 20387.30 382.37 o 3 9 1 3577.09 3300.21 172.54 o 4 9 1 13154.33 12701.69 374.28 o 5 9 1 852.98 1032.68 144.14 o 6 9 1 7585.32 7283.29 526.55 o 7 9 1 340.31 275.73 184.43 o -6 10 1 357.18 357.26 128.90 o -5 10 1 55.81 31.26 93.95 o -4 10 1 203.54 266.07 103.42 o -3 10 1 161.35 264.76 92.09 o -2 10 1 2045.12 2013.84 111.46 o -1 10 1 381.71 337.49 60.55 o 0 10 1 922.95 1083.49 103.95 o 1 10 1 313.09 279.15 59.73 o 2 10 1 1662.66 1705.12 103.32 o 3 10 1 10.68 56.95 77.34 o 4 10 1 2305.69 2276.28 194.84 o 5 10 1 98.56 161.83 109.70 o 6 10 1 1706.09 1869.05 318.74 o -6 11 1 7661.53 7809.47 341.48 o -5 11 1 2032.80 2007.22 195.07 o -4 11 1 12330.56 12090.63 487.11 o -3 11 1 2851.79 2748.75 185.18 o -2 11 1 20713.48 20996.16 525.87 o -1 11 1 3482.75 3831.79 178.83 o 0 11 1 18340.05 18801.82 473.22 o 1 11 1 6421.41 6300.18 231.13 o 2 11 1 10448.08 10736.25 325.50 o 3 11 1 5347.55 5145.94 232.77 o 4 11 1 10090.20 10276.34 356.16 o 5 11 1 3265.94 3470.07 225.40 o 6 11 1 10835.08 11067.05 579.82 o -6 12 1 167.87 193.10 149.62 o -5 12 1 247.42 379.99 122.85 o -4 12 1 74.77 80.61 110.75 o -3 12 1 749.67 1096.25 150.11 o -2 12 1 227.89 438.09 192.50 o -1 12 1 481.71 583.19 145.64 o 0 12 1 1724.24 1664.70 177.37 o 1 12 1 9.11 -48.68 81.45 o 2 12 1 1223.03 1288.57 301.32 o 3 12 1 161.02 294.89 123.84 o 4 12 1 74.09 214.11 122.22 o 5 12 1 430.24 256.95 125.76 o 6 12 1 77.19 23.24 172.92 o -5 13 1 1151.17 1259.74 192.68 o -4 13 1 13367.77 12380.02 418.13 o -3 13 1 1935.60 1719.14 231.43 o -2 13 1 14278.80 13840.49 537.80 o -1 13 1 4947.82 5172.29 232.66 o 0 13 1 13681.73 12742.06 428.65 o 1 13 1 7118.54 7242.97 272.29 o 2 13 1 13559.72 12320.35 505.45 o 3 13 1 6404.63 5800.18 351.70 o 4 13 1 11009.60 11186.89 395.79 o 5 13 1 2618.26 2656.33 238.91 o -5 14 1 78.47 222.99 280.40 o -4 14 1 144.82 -23.23 144.77 o -3 14 1 22.00 -123.25 123.25 o -2 14 1 4.39 140.79 156.45 o -1 14 1 0.05 64.53 92.09 o 0 14 1 17.65 -90.65 126.85 o 1 14 1 116.41 18.55 89.24 o 2 14 1 6.94 55.93 137.98 o 3 14 1 299.35 122.75 135.62 o 4 14 1 4.39 123.30 216.76 o -4 15 1 8831.59 9145.17 775.78 o -3 15 1 2110.36 1911.77 253.35 o -2 15 1 9367.45 8220.43 432.46 o -1 15 1 4130.61 4250.09 300.97 o 0 15 1 8451.38 8263.75 360.50 o 1 15 1 5774.19 6164.85 621.78 o 2 15 1 7606.60 6557.64 386.03 o 3 15 1 4671.14 4412.25 326.70 o -3 16 1 42.09 450.43 315.57 o -2 16 1 71.44 190.05 183.82 o -1 16 1 162.19 139.76 177.14 o 0 16 1 0.90 -161.79 161.79 o 1 16 1 332.43 415.26 198.51 o 2 16 1 22.39 118.55 156.89 o -1 17 1 2281.67 2853.89 348.95 o 0 17 1 5575.11 5509.74 451.09 o 1 17 1 3066.66 3107.59 356.51 o -8 0 2 14740.78 15112.98 600.00 o -6 0 2 18869.68 18566.94 597.00 o -4 0 2 39354.17 43356.45 774.18 o -2 0 2 140920.06 162924.94 3022.82 o 0 0 2 96892.61 102562.64 3319.00 o 2 0 2 38632.93 41546.97 696.08 o 4 0 2 24582.48 24441.50 472.90 o 6 0 2 18372.33 18349.50 606.87 o 8 0 2 8577.45 8744.46 455.03 o -8 1 2 1.56 407.90 150.96 o -7 1 2 503.55 509.25 104.08 o -6 1 2 1292.19 1581.78 163.24 o -5 1 2 869.08 846.35 96.26 o -4 1 2 16600.32 17173.40 276.13 o -3 1 2 586.98 681.07 60.76 o -2 1 2 16975.20 18636.66 260.70 o -1 1 2 20.24 15.62 14.70 o 0 1 2 276.17 302.12 28.00 o 1 1 2 625.39 402.57 32.51 o 2 1 2 11.68 -4.20 65.94 o 3 1 2 417.45 361.74 43.59 o 4 1 2 1025.37 1280.46 74.37 o 5 1 2 452.74 603.58 81.94 o 6 1 2 1131.28 1275.95 134.12 o 7 1 2 575.94 596.81 146.84 o 8 1 2 74.76 106.41 123.81 o -8 2 2 22826.83 23147.93 703.42 o -7 2 2 100.51 94.76 82.28 o -6 2 2 45183.20 44165.54 893.82 o -5 2 2 529.97 543.15 66.64 o -4 2 2 47610.72 49354.23 757.80 o -3 2 2 738.57 879.30 50.41 o -2 2 2 20679.49 22631.35 310.28 o -1 2 2 6538.08 7050.21 115.67 o 0 2 2 41120.71 47788.38 546.52 o 1 2 2 3422.87 3300.70 78.30 o 2 2 2 83826.32 87969.96 1226.73 o 3 2 2 84.99 108.28 35.78 o 4 2 2 54464.31 54310.23 826.52 o 5 2 2 12.43 78.43 60.60 o 6 2 2 21367.86 21509.06 471.20 o 7 2 2 277.84 252.94 97.54 o 8 2 2 8347.39 8318.78 378.70 o -8 3 2 471.73 269.61 378.90 o -7 3 2 625.98 617.13 140.94 o -6 3 2 147.31 200.79 98.87 o -5 3 2 465.97 541.82 69.52 o -4 3 2 3.48 81.12 76.16 o -3 3 2 386.63 487.68 50.55 o -2 3 2 1555.42 1605.14 129.59 o -1 3 2 3863.09 4008.46 94.28 o 0 3 2 10883.99 12393.70 169.40 o 1 3 2 18623.13 19550.12 270.94 o 2 3 2 3786.79 3689.14 84.09 o 3 3 2 3813.17 3611.26 111.92 o 4 3 2 549.98 558.10 85.17 o 5 3 2 1135.77 1121.42 92.86 o 6 3 2 358.39 434.44 117.92 o 7 3 2 1002.16 1382.67 178.14 o 8 3 2 341.03 556.04 163.72 o -8 4 2 14049.05 14411.80 608.79 o -7 4 2 190.00 292.01 133.77 o -6 4 2 21524.80 21693.13 687.43 o -5 4 2 639.21 684.53 76.44 o -4 4 2 34048.28 33311.43 552.16 o -3 4 2 368.21 383.28 50.33 o -2 4 2 44657.02 45135.56 633.84 o -1 4 2 1690.61 1693.39 117.67 o 0 4 2 67459.58 71687.16 823.40 o 1 4 2 1469.51 1796.50 58.67 o 2 4 2 71179.85 71254.10 895.88 o 3 4 2 139.95 18.98 34.55 o 4 4 2 57364.89 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