#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210850.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_2210850_Fobs loop_ _publ_author_name 'Duong, Luong' 'Karanikas, Hristos C.' 'Watson, Amanda J.' 'Etzkorn, Markus' 'Jones, Daniel S.' _publ_section_title ; Dichloro[(5,6:12,13-\h^4^)-pentacyclo[8.4.0.0^3,8^.0^4,14^.0^7,11^]tetradeca-5,12-diene]platinum(II) ; _journal_coeditor_code AC2050 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2960 _journal_page_last m2962 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.794 _cell_angle_gamma 90.000 _cell_length_a 6.6686 _cell_length_b 13.6480 _cell_length_c 13.3210 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8207 _[local]_cod_data_source_file ac20503sup2.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZN file = SHELXL INS file, from DIRDIF output for LCEKOR' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.33 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 40834.20 29230.36 119.50 o 2 0 0 1940.61 1341.75 28.14 o 3 0 0 17128.98 15745.39 130.88 o 4 0 0 47199.92 64287.34 342.58 o 5 0 0 5519.90 6102.77 88.94 o 6 0 0 4357.18 4940.11 74.89 o 7 0 0 10667.10 12674.10 100.84 o 8 0 0 2459.95 2829.46 31.73 o 1 1 0 48212.80 54738.76 202.97 o 2 1 0 8118.79 7831.37 82.60 o 3 1 0 10975.81 13340.92 120.45 o 4 1 0 1195.03 1133.53 24.55 o 5 1 0 4270.96 4477.80 69.66 o 6 1 0 3106.50 3324.65 58.86 o 7 1 0 743.10 875.66 17.90 o 8 1 0 289.80 318.26 6.86 o 0 2 0 11046.12 15133.33 86.06 o 1 2 0 5697.46 6120.15 60.44 o 2 2 0 11266.75 9976.34 73.69 o 3 2 0 12140.77 11107.21 89.34 o 4 2 0 9575.16 8314.72 84.58 o 5 2 0 2516.61 2355.62 40.21 o 6 2 0 2612.07 2973.67 53.60 o 7 2 0 2427.07 2647.73 42.08 o 8 2 0 420.97 451.80 9.07 o 1 3 0 24559.14 26984.67 135.45 o 2 3 0 65218.49 57987.17 205.73 o 3 3 0 11921.06 10085.94 79.52 o 4 3 0 3797.33 3238.42 50.41 o 5 3 0 11333.75 11252.13 100.77 o 6 3 0 8237.30 8678.47 86.81 o 7 3 0 976.08 1023.46 21.59 o 0 4 0 12523.02 17384.67 120.70 o 1 4 0 2259.20 2610.47 45.60 o 2 4 0 13.08 75.12 7.93 o 3 4 0 7526.07 6234.34 62.08 o 4 4 0 5345.81 4666.90 58.75 o 5 4 0 931.32 902.14 17.16 o 6 4 0 26.18 38.83 6.67 o 7 4 0 1019.85 1205.10 21.26 o 1 5 0 76.16 163.03 11.40 o 2 5 0 11922.48 11141.00 97.93 o 3 5 0 979.28 792.28 15.91 o 4 5 0 403.67 394.48 9.99 o 5 5 0 1774.87 1570.23 29.90 o 6 5 0 866.51 835.42 16.73 o 7 5 0 210.34 260.37 8.03 o 0 6 0 28718.30 31347.90 171.85 o 1 6 0 18300.10 22689.32 155.18 o 2 6 0 1670.37 1734.09 32.73 o 3 6 0 10087.99 8848.65 79.36 o 4 6 0 13326.66 12027.39 95.09 o 5 6 0 3946.28 3712.51 53.64 o 6 6 0 1997.98 1992.89 36.28 o 7 6 0 3938.25 4067.03 39.80 o 1 7 0 13243.86 14798.63 121.89 o 2 7 0 16174.17 19781.14 156.39 o 3 7 0 2053.16 1753.67 30.86 o 4 7 0 21.45 31.23 6.75 o 5 7 0 5368.70 5155.93 61.30 o 6 7 0 2505.90 2447.17 37.97 o 7 7 0 4.88 16.88 4.05 o 0 8 0 7788.73 8269.06 88.20 o 1 8 0 88.08 92.90 9.71 o 2 8 0 441.92 510.67 16.01 o 3 8 0 40.59 52.34 7.60 o 4 8 0 1579.79 1470.87 28.50 o 5 8 0 761.54 708.39 14.08 o 6 8 0 356.69 374.86 9.48 o 7 8 0 745.64 771.19 14.62 o 1 9 0 19946.91 21613.81 154.88 o 2 9 0 25008.31 25771.13 183.24 o 3 9 0 5161.17 4623.58 63.12 o 4 9 0 2358.64 2205.54 41.42 o 5 9 0 13072.63 12639.20 89.85 o 6 9 0 6789.66 6673.18 52.65 o 0 10 0 7823.08 7960.21 93.49 o 1 10 0 7958.33 8335.50 95.84 o 2 10 0 31.85 10.97 22.45 o 3 10 0 10585.28 9084.29 88.55 o 4 10 0 6234.68 5724.81 63.84 o 5 10 0 169.98 169.84 7.86 o 6 10 0 411.41 420.94 8.30 o 1 11 0 1090.77 1174.38 22.88 o 2 11 0 4057.60 3731.08 62.27 o 3 11 0 1160.44 1068.42 22.29 o 4 11 0 632.65 580.67 11.61 o 5 11 0 624.14 614.79 12.47 o 6 11 0 302.82 283.61 5.33 o 0 12 0 11953.27 12373.96 119.85 o 1 12 0 8808.99 8995.42 101.24 o 2 12 0 9.62 10.97 15.11 o 3 12 0 12999.07 11785.64 90.97 o 4 12 0 8167.10 7882.59 63.85 o 5 12 0 574.96 603.84 11.96 o 1 13 0 2255.70 2450.13 42.16 o 2 13 0 3288.89 2873.32 46.44 o 3 13 0 1072.78 966.16 20.41 o 4 13 0 27.73 36.30 4.73 o 5 13 0 1404.05 1292.91 17.12 o 0 14 0 2134.62 2147.57 37.26 o 1 14 0 254.63 369.48 10.91 o 2 14 0 117.64 106.43 7.26 o 3 14 0 342.53 357.96 7.95 o 4 14 0 486.46 456.97 9.83 o 1 15 0 4602.15 4232.05 47.43 o 2 15 0 3245.82 2989.62 34.82 o 3 15 0 1374.48 1238.50 18.80 o 0 16 0 1585.89 1550.61 25.24 o 1 16 0 1216.31 1169.00 20.31 o 2 16 0 12.79 17.73 3.21 o -8 1 1 2301.98 2555.14 30.12 o -7 1 1 1906.99 2039.56 40.55 o -6 1 1 92.63 148.63 9.71 o -5 1 1 8710.42 9356.31 97.81 o -4 1 1 13251.09 11891.82 106.84 o -3 1 1 4135.75 4017.65 58.22 o -2 1 1 883.08 782.18 16.16 o -1 1 1 54859.30 44875.80 177.94 o 0 1 1 33314.94 33378.55 12575.01 o 1 1 1 100.09 85.44 9.64 o 2 1 1 10657.55 8727.98 84.20 o 3 1 1 22584.67 24295.04 174.11 o 4 1 1 13791.82 15669.99 140.70 o 5 1 1 1097.33 1191.68 23.65 o 6 1 1 10384.49 11853.91 111.67 o 7 1 1 4451.95 5053.19 59.41 o 8 1 1 347.93 381.18 7.79 o -8 2 1 207.86 225.81 6.17 o -7 2 1 5002.20 5725.75 63.20 o -6 2 1 5123.86 5418.53 70.90 o -5 2 1 5583.42 4944.16 67.99 o -4 2 1 2294.15 2106.19 41.78 o -3 2 1 33762.82 30570.25 150.87 o -2 2 1 15085.36 11806.70 79.14 o -1 2 1 2741.28 3224.58 43.01 o 0 2 1 21591.59 27626.11 1443.68 o 1 2 1 35861.08 29090.74 134.00 o 2 2 1 13226.50 12947.29 98.02 o 3 2 1 4644.99 4715.95 63.57 o 4 2 1 19535.23 20114.36 141.67 o 5 2 1 10628.60 10794.70 105.25 o 6 2 1 1138.64 1131.20 21.94 o 7 2 1 883.05 961.58 18.35 o -7 3 1 112.97 124.17 8.19 o -6 3 1 6.52 45.58 7.68 o -5 3 1 37.59 50.65 8.10 o -4 3 1 442.63 356.56 9.82 o -3 3 1 2203.56 1810.34 34.12 o -2 3 1 1978.57 1461.74 25.24 o -1 3 1 423.47 459.80 12.15 o 0 3 1 1539.88 2206.98 32.15 o 1 3 1 291.19 375.64 12.46 o 2 3 1 997.23 1003.50 21.27 o 3 3 1 771.28 786.31 16.49 o 4 3 1 1872.06 1817.12 33.23 o 5 3 1 315.11 356.10 11.42 o 6 3 1 18.78 87.78 7.60 o 7 3 1 5.77 37.98 6.92 o -7 4 1 3865.02 4322.63 48.44 o -6 4 1 4783.84 5020.21 64.12 o -5 4 1 1173.71 1033.86 19.74 o -4 4 1 2802.43 2257.08 42.07 o -3 4 1 53888.81 49153.01 196.99 o -2 4 1 28347.59 25746.56 146.10 o -1 4 1 1875.00 2367.01 45.09 o 0 4 1 11965.20 14924.84 206.81 o 1 4 1 36937.33 45144.37 201.81 o 2 4 1 22339.06 20025.95 113.83 o 3 4 1 2844.30 2288.23 38.93 o 4 4 1 20850.86 19806.64 124.79 o 5 4 1 5635.08 5194.02 65.40 o 6 4 1 435.99 556.15 11.51 o 7 4 1 801.57 886.51 18.26 o -7 5 1 1272.67 1361.07 26.68 o -6 5 1 1801.92 1845.51 31.10 o -5 5 1 14002.73 14001.71 108.31 o -4 5 1 17847.11 15346.47 109.60 o -3 5 1 1022.77 959.44 19.58 o -2 5 1 20107.19 23352.75 155.91 o -1 5 1 41760.11 50771.89 240.43 o 0 5 1 10075.63 11924.78 69.55 o 1 5 1 14007.10 17642.24 126.29 o 2 5 1 32151.05 28078.63 155.96 o 3 5 1 27622.19 24775.94 132.23 o 4 5 1 4567.78 3975.51 53.64 o 5 5 1 4280.58 3820.26 54.64 o 6 5 1 7718.79 7664.53 72.73 o 7 5 1 2409.96 2675.48 34.06 o -7 6 1 51.15 80.21 5.40 o -6 6 1 46.06 85.27 7.34 o -5 6 1 6.62 12.66 14.09 o -4 6 1 112.48 126.70 7.86 o -3 6 1 226.55 200.38 8.79 o -2 6 1 412.71 557.42 16.10 o -1 6 1 2525.03 3348.18 61.10 o 0 6 1 2905.03 3262.88 71.31 o 1 6 1 113.92 171.52 10.98 o 2 6 1 2194.74 2163.33 37.17 o 3 6 1 1655.40 1483.50 26.85 o 4 6 1 130.51 127.56 7.69 o 5 6 1 2167.29 1988.67 39.31 o 6 6 1 96.74 102.19 7.77 o 7 6 1 36.38 42.21 4.90 o -7 7 1 1301.66 1431.39 22.70 o -6 7 1 2019.85 2094.72 36.04 o -5 7 1 12741.87 12499.94 98.33 o -4 7 1 6110.20 5777.73 67.22 o -3 7 1 145.64 157.15 8.53 o -2 7 1 11895.86 14513.37 138.67 o -1 7 1 36487.97 41768.50 223.45 o 0 7 1 17417.31 19310.39 95.69 o 1 7 1 229.18 481.21 12.94 o 2 7 1 14239.12 14707.30 125.31 o 3 7 1 10725.27 9393.96 83.00 o 4 7 1 568.67 495.70 11.02 o 5 7 1 1236.87 1029.82 20.09 o 6 7 1 5874.46 5835.46 56.87 o 7 7 1 1648.19 1611.24 22.44 o -7 8 1 1998.89 2116.71 24.01 o -6 8 1 7366.73 7277.41 61.94 o -5 8 1 784.00 847.65 16.80 o -4 8 1 2279.43 1951.05 33.09 o -3 8 1 12827.64 10974.09 98.97 o -2 8 1 16914.88 19641.54 166.00 o -1 8 1 1479.37 1685.41 30.84 o 0 8 1 11199.04 11240.17 364.02 o 1 8 1 30131.42 30745.36 184.20 o 2 8 1 11368.64 12837.44 120.76 o 3 8 1 189.37 168.18 8.79 o 4 8 1 6719.35 6186.29 67.24 o 5 8 1 8434.23 7864.66 72.49 o 6 8 1 1067.97 1124.61 19.74 o 7 8 1 1452.78 1527.57 19.11 o -6 9 1 34.42 41.37 5.66 o -5 9 1 21.26 32.92 6.75 o -4 9 1 472.32 451.29 11.01 o -3 9 1 524.66 796.26 15.16 o -2 9 1 653.05 714.04 16.45 o -1 9 1 4.94 12.66 9.20 o 0 9 1 669.44 714.68 16.12 o 1 9 1 3287.26 3593.92 61.07 o 2 9 1 157.47 193.49 11.07 o 3 9 1 380.43 385.88 11.00 o 4 9 1 49.36 54.03 6.59 o 5 9 1 131.61 125.87 7.69 o 6 9 1 72.68 70.93 5.49 o -6 10 1 2037.90 1926.67 26.02 o -5 10 1 1183.19 1107.31 21.45 o -4 10 1 866.67 777.66 15.11 o -3 10 1 7207.89 6253.27 74.34 o -2 10 1 7222.87 7034.80 90.38 o -1 10 1 721.08 816.98 17.48 o 0 10 1 4259.92 4215.72 48.38 o 1 10 1 10686.76 11334.87 112.02 o 2 10 1 6973.08 6221.17 83.33 o 3 10 1 193.24 187.61 9.04 o 4 10 1 8093.86 7154.40 70.82 o 5 10 1 4576.13 4192.40 46.89 o 6 10 1 994.98 985.04 18.13 o -6 11 1 200.69 202.96 4.82 o -5 11 1 3517.88 3417.71 39.07 o -4 11 1 7791.61 7145.87 68.08 o -3 11 1 916.61 771.12 15.97 o -2 11 1 3816.83 3473.21 60.70 o -1 11 1 11327.64 11790.55 117.72 o 0 11 1 8539.53 8557.36 70.10 o 1 11 1 384.56 423.96 13.54 o 2 11 1 7822.76 7071.98 84.66 o 3 11 1 14646.97 13507.86 104.23 o 4 11 1 1203.23 1135.33 22.72 o 5 11 1 272.76 289.25 7.61 o -5 12 1 17.41 18.57 3.97 o -4 12 1 636.05 610.47 12.29 o -3 12 1 17.14 37.98 7.09 o -2 12 1 93.76 130.05 8.45 o -1 12 1 134.72 121.64 9.97 o 0 12 1 1868.76 1740.45 26.07 o 1 12 1 191.71 212.96 11.15 o 2 12 1 465.83 419.94 11.35 o 3 12 1 164.19 184.19 8.45 o 4 12 1 205.32 196.94 7.52 o 5 12 1 182.39 181.74 5.49 o -5 13 1 1783.11 1655.94 19.51 o -4 13 1 3781.01 3746.11 38.15 o -3 13 1 811.34 806.46 16.21 o -2 13 1 2493.81 2284.55 42.15 o -1 13 1 6712.66 7061.82 86.28 o 0 13 1 4314.13 4544.37 49.56 o 1 13 1 197.07 218.04 10.14 o 2 13 1 4574.03 4062.86 54.24 o 3 13 1 5776.96 5420.10 54.04 o 4 13 1 1334.08 1236.01 22.09 o -4 14 1 2524.97 2340.43 25.22 o -3 14 1 5508.56 5319.41 47.25 o -2 14 1 5947.76 5529.55 56.41 o -1 14 1 98.62 141.89 8.53 o 0 14 1 9045.71 9638.72 93.24 o 1 14 1 11055.80 10355.54 89.01 o 2 14 1 1238.15 1078.18 21.12 o 3 14 1 220.67 205.44 6.68 o 4 14 1 3606.27 3418.42 29.41 o -3 15 1 3.80 4.22 3.46 o -2 15 1 410.47 370.89 8.13 o -1 15 1 397.71 376.72 9.48 o 0 15 1 175.08 204.09 7.61 o 1 15 1 2.77 -0.84 9.71 o 2 15 1 308.78 269.91 7.02 o 3 15 1 423.98 385.55 7.97 o -2 16 1 1983.18 1791.61 21.09 o -1 16 1 14.81 25.32 4.22 o 0 16 1 3145.71 2958.44 87.60 o 1 16 1 3604.90 3254.61 32.34 o 2 16 1 203.16 202.98 4.74 o -8 0 2 541.36 598.13 11.54 o -7 0 2 912.88 1143.43 22.68 o -6 0 2 16784.53 16842.55 138.54 o -5 0 2 18582.73 19520.03 152.33 o -4 0 2 662.80 616.08 15.44 o -3 0 2 22253.55 25122.83 178.47 o -2 0 2 35342.63 35605.18 198.46 o -1 0 2 59346.97 61830.85 250.62 o 0 0 2 6933.08 8940.25 361.45 o 1 0 2 47804.65 33550.16 136.92 o 2 0 2 7949.43 5382.50 63.21 o 3 0 2 10104.09 9497.91 102.25 o 4 0 2 1272.82 1404.13 26.68 o 5 0 2 19667.43 23925.72 197.28 o 6 0 2 6823.00 7959.12 95.94 o 7 0 2 212.40 284.02 10.82 o -8 1 2 1425.65 1720.88 25.16 o -7 1 2 2513.60 2750.20 45.54 o -6 1 2 1334.34 1363.49 28.02 o -5 1 2 130.90 115.73 10.31 o -4 1 2 13353.65 12333.77 105.17 o -3 1 2 12750.79 11109.15 92.17 o -2 1 2 1837.33 1409.44 25.96 o -1 1 2 1192.84 996.26 20.58 o 0 1 2 37413.38 49527.36 2961.02 o 1 1 2 19952.09 12968.45 84.46 o 2 1 2 10.09 16.88 21.86 o 3 1 2 6796.41 6201.54 86.37 o 4 1 2 8028.38 10394.22 123.17 o 5 1 2 95.72 96.28 11.49 o 6 1 2 476.80 489.40 13.12 o 7 1 2 2064.95 2357.25 39.16 o -8 2 2 262.72 301.25 6.85 o -7 2 2 58.44 115.67 8.87 o -6 2 2 2524.73 2624.28 50.22 o -5 2 2 929.64 851.28 16.74 o -4 2 2 1372.41 1262.07 26.88 o -3 2 2 480.86 287.46 8.82 o -2 2 2 3958.14 2728.39 40.42 o -1 2 2 6134.13 6652.67 63.18 o 0 2 2 8044.48 8127.47 2683.50 o 1 2 2 11948.15 15061.83 117.98 o 2 2 2 3584.52 3668.76 64.08 o 3 2 2 1467.67 1651.28 33.54 o 4 2 2 536.20 542.41 13.81 o 5 2 2 2090.96 2157.15 39.14 o 6 2 2 1447.94 1570.81 31.88 o 7 2 2 13.19 18.57 6.84 o -7 3 2 5771.72 6092.65 61.81 o -6 3 2 1754.74 1821.71 33.14 o -5 3 2 1639.69 1546.15 31.33 o -4 3 2 32057.92 28361.81 153.67 o -3 3 2 41401.13 35663.66 162.85 o -2 3 2 45.52 20.27 17.40 o -1 3 2 15592.40 17926.52 112.42 o 0 3 2 55165.89 61091.04 8856.11 o 1 3 2 44881.73 57863.25 243.92 o 2 3 2 957.57 795.92 14.76 o 3 3 2 37938.53 38575.19 183.74 o 4 3 2 23911.62 22580.86 142.62 o 5 3 2 4281.38 4308.25 61.96 o 6 3 2 921.29 898.56 18.60 o 7 3 2 6825.30 7209.46 61.56 o -7 4 2 32.20 27.01 6.58 o -6 4 2 3096.31 3063.47 51.53 o -5 4 2 6018.92 5735.25 69.61 o -4 4 2 4650.41 3681.13 52.60 o -3 4 2 6007.15 4673.96 55.07 o -2 4 2 25970.58 26759.15 162.45 o -1 4 2 16014.59 18839.14 126.44 o 0 4 2 3684.79 4424.83 438.71 o 1 4 2 12839.44 15559.02 112.99 o 2 4 2 26846.79 24316.47 125.48 o 3 4 2 9459.16 8267.45 73.02 o 4 4 2 566.13 467.85 10.68 o 5 4 2 5641.67 5451.56 66.79 o 6 4 2 4101.70 4101.93 54.83 o 7 4 2 137.69 170.67 7.01 o -7 5 2 532.97 566.10 11.61 o -6 5 2 941.34 875.77 17.92 o -5 5 2 1.35 -1.69 15.53 o -4 5 2 4880.62 4339.05 58.40 o -3 5 2 4438.14 3490.79 50.32 o -2 5 2 389.03 551.52 15.93 o -1 5 2 5375.12 6936.69 81.30 o 0 5 2 6784.91 7954.20 107.71 o 1 5 2 16521.38 19972.07 132.61 o 2 5 2 117.35 163.91 8.36 o 3 5 2 8175.71 6887.21 65.90 o 4 5 2 1281.76 1210.51 25.05 o 5 5 2 389.18 363.88 10.32 o 6 5 2 141.37 146.99 8.62 o 7 5 2 1851.02 1960.07 28.18 o -7 6 2 54.77 64.17 5.57 o -6 6 2 8097.39 8071.19 74.98 o -5 6 2 17528.10 17144.50 121.96 o -4 6 2 1965.23 1810.31 32.18 o -3 6 2 3238.34 2577.67 47.00 o -2 6 2 39865.56 51057.39 275.97 o -1 6 2 48602.36 61940.55 283.06 o 0 6 2 3.35 69.87 13.93 o 1 6 2 29089.09 34729.00 189.75 o 2 6 2 46364.83 42200.41 203.12 o 3 6 2 11030.90 9519.24 79.61 o 4 6 2 405.40 426.59 10.50 o 5 6 2 15260.56 14508.77 104.23 o 6 6 2 9651.74 9447.01 75.33 o 7 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