#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221464.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_2221464_Fobs loop_ _publ_author_name 'Kim, Nam-Ho' 'Ha, Kwang' _publ_section_title ; Tetra(chlorido/iodido)(1,10-phenanthroline)platinum(IV) hemi[di(chlorine/iodine)] ; _journal_coeditor_code PK2156 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m379 _journal_volume 65 _journal_year 2009 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.2145 _cell_length_b 12.7325 _cell_length_c 17.5746 _exptl_crystal_F_000 2423.56 _reflns_d_resolution_high 0.7997 _[local]_cod_data_source_file pk2156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PtCl4(phen)]0.5I2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 660.04 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 32630.95 31948.02 953.25 o 4 0 0 405681.81 413785.75 2577.84 o 6 0 0 14558.97 15249.27 551.83 o 8 0 0 4078.66 3863.99 518.19 o 10 0 0 22657.34 20236.75 1076.06 o 12 0 0 8509.13 7522.07 1276.41 o 14 0 0 26353.39 26642.28 2452.14 o 16 0 0 6034.52 3962.40 1364.11 o 2 1 0 331034.13 363556.88 1893.10 o 4 1 0 35941.09 35315.25 519.71 o 6 1 0 221531.92 236015.55 1696.88 o 8 1 0 35658.23 35511.28 729.78 o 10 1 0 11281.46 10853.95 584.26 o 12 1 0 8549.33 7912.87 668.59 o 14 1 0 3488.30 3816.40 879.93 o 16 1 0 3805.54 4255.61 1004.52 o 0 2 0 100295.34 112905.72 2065.65 o 2 2 0 115112.56 122406.22 1077.35 o 4 2 0 126409.10 134252.58 1467.53 o 6 2 0 118193.04 119489.06 2161.14 o 8 2 0 82164.96 85800.94 1205.80 o 10 2 0 4808.62 5263.96 441.88 o 12 2 0 11244.34 11254.06 786.20 o 14 2 0 3257.03 3587.41 870.08 o 16 2 0 3074.07 2479.61 862.52 o 2 3 0 207308.14 199918.02 9236.94 o 4 3 0 2869.72 3168.34 278.57 o 6 3 0 8027.79 7203.35 337.40 o 8 3 0 8163.60 7162.59 366.41 o 10 3 0 11105.83 9950.06 601.94 o 12 3 0 6793.97 6243.14 671.25 o 14 3 0 6307.17 6030.78 1091.94 o 16 3 0 1791.55 2564.92 897.74 o 0 4 0 295.12 659.32 357.27 o 2 4 0 847.29 1359.26 271.63 o 4 4 0 3753.57 3364.52 372.94 o 6 4 0 16523.93 16074.36 637.81 o 8 4 0 3973.78 3644.05 415.86 o 10 4 0 7229.24 6338.45 513.19 o 12 4 0 1670.51 1723.23 466.75 o 14 4 0 78.12 -100.68 374.58 o 16 4 0 2148.74 1884.83 834.69 o 2 5 0 39663.89 37770.97 1113.52 o 4 5 0 62287.73 61835.93 1387.71 o 6 5 0 9.10 298.49 220.55 o 8 5 0 131.44 134.68 225.02 o 10 5 0 4799.42 4861.41 554.57 o 12 5 0 349.32 511.38 385.28 o 14 5 0 9.64 194.77 505.87 o 16 5 0 306.64 809.90 598.26 o 0 6 0 45158.83 42728.98 2163.08 o 2 6 0 197.56 108.15 256.94 o 4 6 0 40870.86 41004.98 1073.04 o 6 6 0 398.52 491.16 257.76 o 8 6 0 13695.69 12187.91 831.24 o 10 6 0 13263.29 13614.73 1240.06 o 12 6 0 10039.29 8830.98 1104.08 o 14 6 0 4031.37 4042.97 987.96 o 16 6 0 66.41 -239.75 444.79 o 2 7 0 6102.50 5541.87 730.79 o 4 7 0 25916.33 25742.59 923.56 o 6 7 0 73515.63 73751.55 1613.55 o 8 7 0 1577.22 1927.54 469.19 o 10 7 0 34183.93 36230.30 1969.32 o 12 7 0 2721.41 2119.13 707.02 o 14 7 0 3588.79 3790.29 971.71 o 0 8 0 47511.34 46269.16 2634.02 o 2 8 0 5166.77 5642.87 813.38 o 4 8 0 73328.97 72996.41 1821.37 o 6 8 0 161.29 320.60 206.16 o 8 8 0 45783.62 46844.50 1440.16 o 10 8 0 17631.85 16332.52 1420.17 o 12 8 0 19142.23 18698.14 1591.04 o 14 8 0 6523.38 6570.22 1236.67 o 2 9 0 56172.45 60071.91 3590.52 o 4 9 0 529.06 449.47 289.47 o 6 9 0 38026.30 38762.64 1320.12 o 8 9 0 4282.86 4703.09 630.11 o 10 9 0 52411.82 54547.92 2087.06 o 12 9 0 12502.95 13878.08 1504.26 o 14 9 0 11011.69 11838.03 1394.28 o 0 10 0 2957.81 3283.60 1068.55 o 2 10 0 4928.70 5330.07 968.35 o 4 10 0 42971.70 40215.84 1534.66 o 6 10 0 8083.50 6839.55 758.75 o 8 10 0 69282.98 72618.07 1975.27 o 10 10 0 7921.49 9449.70 1069.28 o 12 10 0 15366.04 17215.25 1296.34 o 2 11 0 42577.29 42337.91 2196.67 o 4 11 0 35.47 -61.38 259.36 o 6 11 0 23501.69 23170.53 1313.87 o 8 11 0 2665.18 1789.54 473.38 o 10 11 0 13802.84 14550.85 1229.68 o 12 11 0 6006.09 6051.54 813.29 o 0 12 0 47193.70 48292.59 3523.94 o 2 12 0 3810.49 3537.27 943.78 o 4 12 0 13934.70 14058.79 1107.25 o 6 12 0 2498.31 2192.21 613.35 o 8 12 0 4110.72 3984.43 993.08 o 10 12 0 927.40 805.95 432.90 o 2 13 0 3370.84 3678.45 974.88 o 4 13 0 80.98 8.07 328.37 o 6 13 0 5373.20 4642.96 811.14 o 8 13 0 587.94 1045.03 917.52 o 10 13 0 363.56 616.45 589.49 o 0 14 0 60.40 45.47 717.78 o 2 14 0 910.34 344.77 615.94 o 4 14 0 5.93 -159.70 360.86 o 6 14 0 133.94 -7.72 396.88 o 8 14 0 36.62 282.15 346.27 o 2 15 0 882.60 654.18 707.76 o 4 15 0 1990.96 2114.28 643.87 o 1 1 1 10433.10 11466.18 191.87 o 2 1 1 22385.54 22675.20 321.29 o 3 1 1 25583.02 26039.07 327.83 o 4 1 1 11199.45 11886.84 240.58 o 5 1 1 5936.03 5401.27 190.55 o 6 1 1 57855.46 60879.65 617.73 o 7 1 1 54834.73 56498.67 640.25 o 8 1 1 71.34 183.89 93.51 o 9 1 1 7947.80 7393.38 304.67 o 10 1 1 4087.07 3741.27 292.92 o 11 1 1 489.61 572.72 179.49 o 12 1 1 1013.27 1226.23 264.81 o 13 1 1 75.28 214.64 294.24 o 14 1 1 422.82 430.80 333.46 o 15 1 1 336.71 311.64 348.89 o 16 1 1 1613.90 1900.62 545.46 o 17 1 1 31.56 60.68 323.83 o 0 2 1 267087.59 297308.75 2529.42 o 1 2 1 20566.87 21513.93 330.35 o 2 2 1 1161.09 896.40 105.60 o 3 2 1 25574.08 25083.61 429.32 o 4 2 1 57959.96 56861.36 542.24 o 5 2 1 117.08 205.74 77.28 o 6 2 1 18566.15 18205.23 360.05 o 7 2 1 356.08 316.22 101.35 o 8 2 1 14828.93 14072.58 387.88 o 9 2 1 5831.08 5128.54 274.69 o 10 2 1 409.09 385.60 151.42 o 11 2 1 31.70 24.25 138.41 o 12 2 1 10449.66 9733.32 611.12 o 13 2 1 6081.61 5615.39 548.78 o 14 2 1 14231.65 15648.18 978.59 o 15 2 1 11.62 282.09 348.99 o 16 2 1 807.56 1168.75 473.23 o 17 2 1 578.10 772.63 384.59 o 1 3 1 57166.34 58796.91 805.82 o 2 3 1 198652.03 203983.00 1307.77 o 3 3 1 256.84 302.65 96.62 o 4 3 1 37351.47 40038.34 616.06 o 5 3 1 16709.32 16007.41 430.90 o 6 3 1 107065.36 111139.79 973.17 o 7 3 1 5860.31 5376.80 257.90 o 8 3 1 6204.64 5812.61 276.72 o 9 3 1 112.38 102.95 121.35 o 10 3 1 20290.25 19999.88 621.33 o 11 3 1 9888.84 9253.87 461.48 o 12 3 1 12170.47 12077.35 590.00 o 13 3 1 0.15 169.93 241.18 o 14 3 1 6236.88 7046.16 792.16 o 15 3 1 2903.57 3173.43 625.43 o 16 3 1 6483.83 6667.25 878.88 o 17 3 1 3.42 82.65 357.13 o 0 4 1 129123.62 133068.25 2871.12 o 1 4 1 3227.39 3241.84 307.19 o 2 4 1 9356.05 9444.82 339.38 o 3 4 1 25918.55 26733.47 610.69 o 4 4 1 140907.95 143812.20 1600.42 o 5 4 1 94319.05 96668.91 1094.67 o 6 4 1 12647.79 12331.36 437.27 o 7 4 1 6256.30 5808.31 301.70 o 8 4 1 82166.20 82186.71 1171.40 o 9 4 1 27283.45 27991.76 673.29 o 10 4 1 13503.78 13828.80 553.13 o 11 4 1 6921.68 6953.85 439.89 o 12 4 1 24901.55 26288.68 873.85 o 13 4 1 4395.93 5080.33 572.05 o 14 4 1 12275.04 12760.00 945.06 o 15 4 1 1.50 6.89 393.60 o 16 4 1 2970.22 3358.54 678.06 o 17 4 1 1847.26 1636.10 509.42 o 1 5 1 13767.46 13556.04 578.95 o 2 5 1 140437.95 144354.36 1668.46 o 3 5 1 36916.75 36353.66 707.90 o 4 5 1 31544.98 32239.23 666.06 o 5 5 1 12834.75 12236.41 481.60 o 6 5 1 82275.94 82150.48 1118.85 o 7 5 1 20865.89 21212.23 617.16 o 8 5 1 19226.27 18321.59 605.64 o 9 5 1 1575.46 1356.40 243.20 o 10 5 1 45540.99 45289.17 1105.51 o 11 5 1 10261.62 8803.93 623.81 o 12 5 1 10527.14 10185.18 684.91 o 13 5 1 126.59 -103.90 266.91 o 14 5 1 9952.83 10618.77 884.13 o 15 5 1 3115.26 3224.84 659.08 o 16 5 1 4832.52 5075.58 783.84 o 0 6 1 104175.77 105999.23 2366.22 o 1 6 1 48965.48 50188.46 1181.75 o 2 6 1 102.90 336.69 203.49 o 3 6 1 122392.02 127808.46 1434.94 o 4 6 1 88517.66 87748.85 1098.68 o 5 6 1 2140.06 2576.12 277.42 o 6 6 1 31220.04 30605.03 810.33 o 7 6 1 879.58 935.73 235.69 o 8 6 1 49547.80 49115.10 1103.18 o 9 6 1 1965.53 1609.25 308.08 o 10 6 1 13455.08 11385.96 680.63 o 11 6 1 1960.67 1805.80 466.71 o 12 6 1 5899.81 6048.35 757.88 o 13 6 1 4711.92 4788.12 725.27 o 14 6 1 2944.23 3151.31 643.63 o 15 6 1 1.85 137.42 348.61 o 16 6 1 3688.73 3630.74 630.95 o 1 7 1 1024.10 1047.61 286.52 o 2 7 1 50597.18 53166.42 1342.89 o 3 7 1 10974.14 11402.99 525.73 o 4 7 1 44771.06 45236.79 847.44 o 5 7 1 40.05 63.93 127.46 o 6 7 1 18632.16 17607.96 653.46 o 7 7 1 7913.34 7493.93 524.83 o 8 7 1 11600.06 11174.58 590.85 o 9 7 1 3925.46 2882.72 448.84 o 10 7 1 17449.74 17666.22 871.39 o 11 7 1 2255.15 2541.96 537.06 o 12 7 1 4143.29 3966.76 645.13 o 13 7 1 104.26 29.44 352.38 o 14 7 1 4114.33 3691.66 676.29 o 15 7 1 1489.97 1569.82 503.45 o 0 8 1 7982.42 8795.68 900.12 o 1 8 1 63.06 171.01 240.76 o 2 8 1 1200.24 1207.49 315.31 o 3 8 1 1534.32 1793.63 311.72 o 4 8 1 16621.59 16211.56 668.45 o 5 8 1 14971.40 14824.60 550.15 o 6 8 1 12195.68 11782.14 507.94 o 7 8 1 3221.20 2860.11 332.73 o 8 8 1 12366.03 12393.07 637.91 o 9 8 1 2185.84 2394.90 484.24 o 10 8 1 3386.65 2752.39 560.64 o 11 8 1 378.26 474.94 362.60 o 12 8 1 1514.16 1169.78 458.72 o 13 8 1 79.49 465.32 406.49 o 14 8 1 189.74 450.97 400.70 o 15 8 1 0.96 -306.69 306.69 o 1 9 1 8685.67 8237.86 653.07 o 2 9 1 3684.23 4032.39 553.41 o 3 9 1 1631.84 1646.27 322.18 o 4 9 1 389.93 496.43 224.03 o 5 9 1 2416.43 2271.54 321.07 o 6 9 1 9.12 212.14 174.44 o 7 9 1 1554.14 1548.71 279.16 o 8 9 1 92.53 47.16 180.51 o 9 9 1 108.40 45.31 224.83 o 10 9 1 85.30 -25.37 293.11 o 11 9 1 140.69 -62.58 293.69 o 12 9 1 2.59 97.12 376.86 o 13 9 1 23.94 107.64 376.08 o 14 9 1 135.10 316.50 379.97 o 0 10 1 1164.64 1140.49 524.47 o 1 10 1 388.21 67.76 254.02 o 2 10 1 1285.40 1125.24 364.79 o 3 10 1 1047.99 1038.32 318.85 o 4 10 1 5585.27 4740.20 567.35 o 5 10 1 2024.00 1775.51 330.88 o 6 10 1 5947.79 6300.07 507.57 o 7 10 1 1286.00 1111.05 278.11 o 8 10 1 2370.50 2737.56 421.01 o 9 10 1 20.83 359.35 244.05 o 10 10 1 1440.13 1301.48 374.63 o 11 10 1 38.73 -228.59 228.59 o 12 10 1 99.77 212.86 234.79 o 13 10 1 51.26 513.02 244.37 o 1 11 1 12491.96 12732.06 905.41 o 2 11 1 15766.96 15050.17 969.68 o 3 11 1 4355.12 4001.08 555.56 o 4 11 1 8028.51 7317.40 574.79 o 5 11 1 1779.69 1755.01 353.66 o 6 11 1 2319.40 2756.61 422.53 o 7 11 1 255.44 272.58 237.80 o 8 11 1 5108.46 5185.85 588.90 o 9 11 1 817.67 990.53 348.74 o 10 11 1 4953.37 4859.11 617.10 o 11 11 1 1056.40 902.83 327.71 o 12 11 1 1849.33 1863.96 373.74 o 0 12 1 9347.83 9604.44 1252.93 o 1 12 1 2912.24 2878.12 600.84 o 2 12 1 3024.19 3141.80 631.99 o 3 12 1 1298.79 1264.17 374.24 o 4 12 1 23410.53 21537.70 924.31 o 5 12 1 4628.01 4916.45 574.07 o 6 12 1 8542.29 8232.49 637.46 o 7 12 1 46.48 -211.16 227.80 o 8 12 1 9384.08 9242.24 775.71 o 9 12 1 4273.35 4296.28 721.08 o 10 12 1 5418.79 6018.02 645.35 o 11 12 1 2.80 -212.64 212.64 o 1 13 1 663.60 751.37 454.96 o 2 13 1 29825.12 29201.21 1448.00 o 3 13 1 8112.61 7735.80 755.75 o 4 13 1 3495.29 3401.21 514.80 o 5 13 1 657.13 551.36 309.03 o 6 13 1 13940.87 13922.00 803.94 o 7 13 1 5843.65 6942.12 757.09 o 8 13 1 2758.99 2511.40 539.10 o 9 13 1 768.26 881.34 365.02 o 10 13 1 5361.17 7267.53 846.78 o 0 14 1 33186.47 33533.47 2333.25 o 1 14 1 4586.72 3919.25 750.90 o 2 14 1 130.47 50.79 303.18 o 3 14 1 3488.32 3233.69 599.96 o 4 14 1 20098.38 19498.87 962.02 o 5 14 1 1520.97 1875.24 424.79 o 6 14 1 250.81 744.85 313.91 o 7 14 1 278.13 51.44 271.69 o 8 14 1 6018.07 6425.63 744.19 o 1 15 1 1801.62 1084.36 491.73 o 2 15 1 13790.83 15119.90 1023.31 o 3 15 1 1362.23 1018.85 338.92 o 4 15 1 451.89 -3.12 256.82 o 5 15 1 221.87 357.70 276.37 o 0 0 2 60013.68 66922.38 1230.94 o 1 0 2 181046.50 198922.08 1736.87 o 2 0 2 49418.91 55008.15 662.78 o 3 0 2 62687.58 60486.18 789.77 o 4 0 2 95975.44 98796.86 1456.03 o 5 0 2 105670.00 106447.09 1553.36 o 6 0 2 11879.38 10939.27 380.33 o 7 0 2 15320.32 16469.09 498.34 o 8 0 2 70642.38 70546.03 1057.37 o 9 0 2 31181.73 29589.73 736.88 o 10 0 2 416.74 428.18 176.95 o 11 0 2 816.24 807.42 317.66 o 12 0 2 9968.22 10881.85 794.12 o 13 0 2 19350.70 18758.43 1082.10 o 14 0 2 7366.26 7337.31 981.96 o 15 0 2 98.20 345.39 511.43 o 16 0 2 450.48 526.73 588.88 o 17 0 2 4298.40 4623.79 1021.92 o 1 1 2 112223.89 118773.49 784.67 o 2 1 2 177020.31 188822.28 1680.76 o 3 1 2 183366.30 191752.47 1399.93 o 4 1 2 16097.83 16716.73 307.51 o 5 1 2 584.13 721.16 94.63 o 6 1 2 73545.35 74180.06 677.92 o 7 1 2 157806.28 163816.50 1203.34 o 8 1 2 3458.72 3291.39 210.81 o 9 1 2 82.95 93.69 96.13 o 10 1 2 5877.79 5697.46 303.48 o 11 1 2 28865.12 29288.64 851.04 o 12 1 2 7667.63 7306.72 490.58 o 13 1 2 428.55 515.73 276.89 o 14 1 2 2317.64 2023.10 486.04 o 15 1 2 9442.08 10033.52 853.25 o 16 1 2 3247.38 3764.05 673.08 o 17 1 2 40.30 -298.27 298.27 o 0 2 2 307515.19 324003.25 1701.13 o 1 2 2 46930.82 49643.21 463.60 o 2 2 2 38216.64 39159.25 538.11 o 3 2 2 380.57 456.73 85.97 o 4 2 2 39494.43 37872.02 510.01 o 5 2 2 135038.11 138656.39 1003.43 o 6 2 2 4258.03 3845.74 193.91 o 7 2 2 1753.90 1728.22 161.31 o 8 2 2 7735.49 7169.99 275.33 o 9 2 2 38993.51 40312.94 626.89 o 10 2 2 10062.20 9417.33 433.40 o 11 2 2 1319.78 1274.58 263.39 o 12 2 2 8932.63 8265.24 522.21 o 13 2 2 8513.28 8543.65 629.36 o 14 2 2 6800.94 7669.85 781.58 o 15 2 2 5.60 253.15 338.43 o 16 2 2 1543.31 1664.27 548.82 o 17 2 2 2613.11 3308.09 624.42 o 1 3 2 152779.83 161428.63 1021.51 o 2 3 2 18618.91 19532.99 384.70 o 3 3 2 42882.23 42214.16 626.15 o 4 3 2 25121.13 25679.06 461.95 o 5 3 2 8369.33 7719.07 298.39 o 6 3 2 37744.44 36924.98 593.04 o 7 3 2 4778.22 4596.61 253.70 o 8 3 2 1016.29 886.40 161.18 o 9 3 2 12.46 50.46 139.34 o 10 3 2 36855.55 38160.32 855.58 o 11 3 2 5543.98 5277.59 407.32 o 12 3 2 1851.00 1659.32 316.83 o 13 3 2 131.98 261.78 267.25 o 14 3 2 2725.10 2675.14 480.49 o 15 3 2 3898.17 4463.47 720.86 o 16 3 2 1395.97 1793.09 569.00 o 17 3 2 6.91 148.02 334.22 o 0 4 2 150439.03 164245.67 2402.32 o 1 4 2 12620.62 11467.98 426.81 o 2 4 2 1177.30 1578.04 166.96 o 3 4 2 45761.40 47318.39 734.65 o 4 4 2 798.72 793.31 144.97 o 5 4 2 1467.55 1502.11 194.82 o 6 4 2 636.49 716.31 160.62 o 7 4 2 269.04 251.37 125.86 o 8 4 2 34974.47 33770.10 685.05 o 9 4 2 1265.48 1188.76 247.76 o 10 4 2 4.62 -48.50 171.36 o 11 4 2 1654.75 1492.34 306.31 o 12 4 2 2947.44 2967.07 467.30 o 13 4 2 472.15 371.86 307.81 o 14 4 2 170.34 235.32 311.52 o 15 4 2 34.27 276.56 404.51 o 16 4 2 464.08 770.96 435.56 o 17 4 2 529.37 800.11 382.70 o 1 5 2 1699.02 1968.07 291.91 o 2 5 2 3551.48 3411.96 276.45 o 3 5 2 24.23 366.48 144.61 o 4 5 2 32653.12 31802.36 604.92 o 5 5 2 15198.53 15684.24 483.19 o 6 5 2 16474.53 16305.46 520.63 o 7 5 2 2151.67 2345.11 269.38 o 8 5 2 4771.01 4748.07 357.16 o 9 5 2 6808.75 6776.57 462.95 o 10 5 2 2827.63 2260.60 351.50 o 11 5 2 13362.90 11870.76 633.64 o 12 5 2 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