#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215741.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_2215741_Fobs loop_ _publ_author_name 'Biswas, Achintesh Narayan' 'Bagchi, Vivek' 'Das, Purak' 'Bandyopadhyay, Pinaki' _publ_section_title ; Di-\m-iodido-bis[iodido(triphenylphosphine-\kP)platinum(II)] ; _journal_coeditor_code AT2435 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2836 _journal_volume 63 _journal_year 2007 _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 117.980 _cell_angle_gamma 90.000 _cell_length_a 16.0356 _cell_length_b 15.8737 _cell_length_c 16.8816 _exptl_crystal_F_000 2576.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file at2435Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pt1phim in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1104.51 _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 5116.92 -8.59 17.17 o 2 0 0 276757.13 259913.25 6260.42 o 3 0 0 27550.64 27844.93 624.88 o 4 0 0 5386.76 5833.04 163.30 o 5 0 0 32812.49 36767.25 818.36 o 6 0 0 269606.44 273529.13 5831.78 o 7 0 0 167199.58 177083.86 3795.76 o 8 0 0 158312.69 162258.16 3493.74 o 9 0 0 44580.68 47132.39 1064.51 o 10 0 0 1399.68 1668.91 182.52 o 11 0 0 9615.89 10007.63 333.41 o 12 0 0 197.60 81.57 71.67 o 13 0 0 17395.59 18068.20 544.44 o 14 0 0 112.51 144.38 84.92 o 15 0 0 13247.78 13301.24 446.92 o 16 0 0 94.76 141.45 146.89 o 1 1 0 109746.14 111195.50 4243.73 o 2 1 0 112449.97 118696.97 2260.70 o 3 1 0 542.09 479.90 22.36 o 4 1 0 109718.86 116515.66 2001.08 o 5 1 0 139610.22 145245.64 2495.10 o 6 1 0 31881.94 30710.58 523.32 o 7 1 0 148478.14 152594.92 2316.57 o 8 1 0 1149.86 1263.83 56.40 o 9 1 0 3388.29 3427.74 112.75 o 10 1 0 161.32 157.32 43.13 o 11 1 0 7514.99 7418.90 222.39 o 12 1 0 10417.71 10569.01 252.12 o 13 1 0 16307.48 16357.72 356.56 o 14 1 0 5891.49 6086.65 185.41 o 15 1 0 1881.69 1849.86 108.55 o 16 1 0 746.78 823.11 129.41 o 0 2 0 420.85 334.82 26.96 o 1 2 0 52841.57 58409.30 1158.96 o 2 2 0 1618.81 1712.02 45.78 o 3 2 0 16073.08 16662.77 310.80 o 4 2 0 3605.84 3917.15 116.42 o 5 2 0 121950.72 128491.77 1947.49 o 6 2 0 475.41 485.27 32.54 o 7 2 0 46916.63 48272.24 806.07 o 8 2 0 263.29 297.52 36.48 o 9 2 0 12769.92 12697.66 273.00 o 10 2 0 16362.46 16512.47 320.77 o 11 2 0 31451.55 31262.00 560.30 o 12 2 0 25780.96 25856.85 514.42 o 13 2 0 25505.15 25602.83 515.52 o 14 2 0 11284.96 11395.67 277.80 o 15 2 0 906.44 834.75 96.97 o 16 2 0 5766.55 6151.47 375.10 o 1 3 0 3313.44 3518.72 74.44 o 2 3 0 5118.35 5381.12 102.35 o 3 3 0 833.25 970.59 40.32 o 4 3 0 4002.64 4026.43 99.97 o 5 3 0 9111.87 9839.39 188.16 o 6 3 0 115.66 219.19 35.19 o 7 3 0 4233.77 3744.05 152.73 o 8 3 0 23859.98 23694.44 425.23 o 9 3 0 9338.46 9050.38 197.25 o 10 3 0 17045.62 16939.36 352.39 o 11 3 0 813.73 803.69 70.17 o 12 3 0 6688.33 6634.70 186.94 o 13 3 0 585.91 594.39 74.71 o 14 3 0 5678.97 5698.22 181.57 o 15 3 0 1008.34 997.15 104.20 o 16 3 0 11203.47 12481.85 466.75 o 0 4 0 10342.54 11393.89 260.07 o 1 4 0 23.35 172.77 15.63 o 2 4 0 9105.52 9493.53 228.07 o 3 4 0 590.64 867.00 40.78 o 4 4 0 8020.00 8472.26 163.52 o 5 4 0 21938.51 21938.56 418.47 o 6 4 0 12806.70 12573.69 263.51 o 7 4 0 35566.36 33833.04 579.60 o 8 4 0 3356.07 3277.43 99.61 o 9 4 0 24165.41 23742.51 469.72 o 10 4 0 206.51 324.63 48.84 o 11 4 0 4561.95 4316.41 166.95 o 12 4 0 3373.67 3508.84 123.99 o 13 4 0 19740.82 19861.56 420.82 o 14 4 0 160.51 288.03 81.58 o 15 4 0 23168.39 24189.59 559.71 o 16 4 0 752.97 1209.82 157.78 o 1 5 0 25141.19 26135.57 407.68 o 2 5 0 47275.27 48058.64 811.44 o 3 5 0 19325.32 18497.06 359.29 o 4 5 0 1509.09 1606.30 81.87 o 5 5 0 5379.04 5717.49 124.95 o 6 5 0 15416.11 14432.08 295.10 o 7 5 0 59128.14 57914.68 1428.50 o 8 5 0 68890.50 67282.25 1118.41 o 9 5 0 97482.27 99491.45 1634.85 o 10 5 0 24219.44 24332.19 487.74 o 11 5 0 5668.90 5467.28 152.05 o 12 5 0 2034.97 2196.71 98.37 o 13 5 0 2071.48 2019.38 120.91 o 14 5 0 3864.83 3980.45 169.29 o 15 5 0 6741.19 6922.06 233.92 o 16 5 0 562.87 681.76 134.48 o 0 6 0 356490.25 347424.75 7380.84 o 1 6 0 4087.64 4288.64 83.64 o 2 6 0 235967.91 228445.81 3819.94 o 3 6 0 29416.54 30467.05 514.79 o 4 6 0 19931.17 20161.68 330.38 o 5 6 0 32389.09 33154.65 572.26 o 6 6 0 19355.70 18890.50 375.10 o 7 6 0 23822.36 22603.52 443.12 o 8 6 0 36597.43 35235.29 666.83 o 9 6 0 2045.74 2073.67 107.38 o 10 6 0 33770.89 34214.29 605.90 o 11 6 0 31.76 108.47 53.20 o 12 6 0 2263.62 2206.19 99.66 o 13 6 0 4213.96 4384.70 159.25 o 14 6 0 34.54 30.42 69.67 o 15 6 0 1425.41 1494.60 120.27 o 1 7 0 1537.29 1597.42 44.77 o 2 7 0 112978.05 111312.09 1690.30 o 3 7 0 21798.37 22975.18 372.75 o 4 7 0 185327.03 187086.63 2831.87 o 5 7 0 75976.78 78054.58 1299.28 o 6 7 0 9753.07 9168.82 208.57 o 7 7 0 1339.43 1614.32 141.54 o 8 7 0 325.80 335.35 40.89 o 9 7 0 11555.27 11348.79 378.00 o 10 7 0 3891.44 3552.24 153.41 o 11 7 0 22754.10 22821.17 473.88 o 12 7 0 1299.57 1322.24 93.18 o 13 7 0 1818.06 1792.23 127.30 o 14 7 0 771.77 880.80 110.10 o 15 7 0 2233.37 2259.64 161.19 o 0 8 0 173.59 307.38 62.62 o 1 8 0 36038.70 37830.29 594.22 o 2 8 0 8212.34 9033.75 163.21 o 3 8 0 220438.53 221792.19 3351.49 o 4 8 0 35036.03 35160.24 600.90 o 5 8 0 61891.05 62384.81 971.07 o 6 8 0 858.44 832.44 48.28 o 7 8 0 9071.17 8367.03 224.35 o 8 8 0 16184.70 15695.42 586.69 o 9 8 0 25294.19 24066.03 485.81 o 10 8 0 50948.62 51265.25 1058.98 o 11 8 0 18687.19 18596.03 445.79 o 12 8 0 16604.66 16936.63 419.51 o 13 8 0 481.72 504.33 87.32 o 14 8 0 1293.72 1530.73 125.10 o 15 8 0 68.89 73.03 96.25 o 1 9 0 6303.07 6333.67 122.35 o 2 9 0 444.86 561.96 54.31 o 3 9 0 8237.74 8373.29 173.37 o 4 9 0 359.73 458.41 37.18 o 5 9 0 1757.81 1509.56 61.33 o 6 9 0 21612.28 21210.20 470.54 o 7 9 0 959.16 1060.18 65.10 o 8 9 0 41457.00 41258.25 857.53 o 9 9 0 6461.42 6236.53 258.11 o 10 9 0 47827.88 48617.08 1012.58 o 11 9 0 34.93 40.16 62.56 o 12 9 0 670.95 735.10 92.25 o 13 9 0 1371.46 1637.78 138.98 o 14 9 0 13872.30 14739.19 447.09 o 0 10 0 21220.63 20493.60 573.01 o 1 10 0 447.08 502.85 35.24 o 2 10 0 2353.70 2310.71 72.40 o 3 10 0 2128.50 2154.44 72.21 o 4 10 0 2853.58 2753.00 86.10 o 5 10 0 1.01 192.93 93.24 o 6 10 0 13206.22 13558.51 288.86 o 7 10 0 487.65 526.66 53.08 o 8 10 0 5664.11 5693.47 183.91 o 9 10 0 20387.70 20486.80 473.86 o 10 10 0 2140.31 2191.23 124.42 o 11 10 0 4887.27 5336.55 197.49 o 12 10 0 5400.61 5633.30 209.11 o 13 10 0 9298.02 9636.50 295.58 o 14 10 0 5229.66 5293.16 221.12 o 1 11 0 273.48 362.35 41.33 o 2 11 0 21244.01 20853.22 661.93 o 3 11 0 4645.67 4403.57 158.19 o 4 11 0 39756.34 39463.68 684.55 o 5 11 0 2174.75 2094.90 100.79 o 6 11 0 3550.49 3369.92 133.70 o 7 11 0 3527.31 3202.23 114.78 o 8 11 0 16502.54 16530.17 396.41 o 9 11 0 18708.57 18484.73 440.86 o 10 11 0 22341.66 22681.52 529.65 o 11 11 0 31556.54 32787.56 729.22 o 12 11 0 10795.78 10856.18 316.07 o 13 11 0 4071.76 4212.48 191.59 o 0 12 0 881.84 1041.93 207.02 o 1 12 0 10238.22 9495.65 281.94 o 2 12 0 363.35 434.96 74.81 o 3 12 0 38468.43 38156.75 728.00 o 4 12 0 48380.81 48125.44 974.11 o 5 12 0 10724.77 10599.01 270.31 o 6 12 0 21197.54 20708.71 464.32 o 7 12 0 2757.94 2594.64 106.79 o 8 12 0 39.33 79.19 54.03 o 9 12 0 986.49 1192.57 104.70 o 10 12 0 14195.19 13882.64 365.47 o 11 12 0 160.17 285.67 83.90 o 12 12 0 11875.44 12198.66 345.50 o 13 12 0 4438.59 4473.30 198.40 o 1 13 0 87794.13 89446.79 1620.93 o 2 13 0 853.85 817.97 76.68 o 3 13 0 25190.10 24560.08 496.74 o 4 13 0 16566.31 15735.88 370.54 o 5 13 0 25020.28 24190.30 532.14 o 6 13 0 14996.69 14597.82 352.82 o 7 13 0 23951.73 23110.67 591.61 o 8 13 0 7955.09 7621.99 262.03 o 9 13 0 10033.51 9901.15 316.92 o 10 13 0 22.29 26.26 76.74 o 11 13 0 529.43 660.59 104.33 o 12 13 0 7618.06 7991.40 268.97 o 0 14 0 16450.23 15727.42 491.85 o 1 14 0 6610.30 6401.94 182.53 o 2 14 0 20613.70 19751.98 419.29 o 3 14 0 5238.80 4904.81 164.59 o 4 14 0 1314.29 1312.99 88.25 o 5 14 0 640.58 618.97 70.85 o 6 14 0 2456.22 2336.49 116.78 o 7 14 0 77.08 281.53 105.81 o 8 14 0 19050.13 19340.76 522.91 o 9 14 0 2583.14 2483.70 151.30 o 10 14 0 8099.29 7676.51 278.67 o 11 14 0 34.30 23.57 80.40 o 1 15 0 10100.71 9470.37 239.50 o 2 15 0 167.91 211.71 52.43 o 3 15 0 359.51 401.71 62.07 o 4 15 0 13548.75 13338.77 335.05 o 5 15 0 353.97 285.36 64.81 o 6 15 0 27051.91 26933.82 683.37 o 7 15 0 129.32 176.04 91.59 o 8 15 0 26259.45 26142.32 676.53 o 9 15 0 89.92 62.08 72.89 o 10 15 0 1073.09 1197.59 123.01 o 0 16 0 736.59 873.19 215.19 o 1 16 0 21.76 85.61 45.64 o 2 16 0 6113.48 6277.83 199.37 o 3 16 0 987.76 1201.18 90.89 o 4 16 0 2910.78 2792.12 131.42 o 5 16 0 2.49 206.41 75.63 o 6 16 0 1808.13 1622.99 150.56 o 7 16 0 86.66 239.22 81.16 o 8 16 0 990.06 1162.93 121.00 o 1 17 0 659.29 697.88 81.68 o 2 17 0 360.42 438.87 96.41 o 3 17 0 54.01 97.86 54.57 o 4 17 0 467.83 485.48 87.67 o 5 17 0 543.26 519.90 95.52 o 6 17 0 3069.00 3111.86 173.86 o 7 17 0 238.36 155.46 85.53 o 0 18 0 6886.60 6705.25 293.21 o 1 18 0 236.16 579.15 88.30 o 2 18 0 1356.01 1212.05 99.44 o 3 18 0 97.33 143.13 73.67 o 4 18 0 1091.97 1114.09 117.74 o 5 18 0 13.50 -48.99 97.98 o -17 1 1 2623.75 2702.33 182.10 o -16 1 1 419.43 415.97 86.12 o -15 1 1 1485.01 1543.28 98.73 o -14 1 1 17147.38 17326.14 376.11 o -13 1 1 5.81 173.22 65.82 o -12 1 1 16823.74 16952.68 359.06 o -11 1 1 3662.42 3481.67 120.90 o -10 1 1 807.01 824.14 63.85 o -9 1 1 9865.79 10314.63 200.25 o -8 1 1 65323.44 65646.34 1024.06 o -7 1 1 104564.04 109203.31 1671.23 o -6 1 1 167059.17 175425.41 3394.50 o -5 1 1 99354.66 101335.80 1780.24 o -4 1 1 108015.13 120254.74 2287.73 o -3 1 1 25281.43 27695.28 455.62 o -2 1 1 29946.78 32818.39 579.43 o -1 1 1 291626.59 236062.81 10499.19 o 0 1 1 2750.62 1667.71 84.06 o 1 1 1 319746.31 296795.16 4739.95 o 2 1 1 27455.26 29846.53 805.52 o 3 1 1 24824.10 28241.69 643.73 o 4 1 1 115957.09 118970.82 2554.07 o 5 1 1 18134.56 17148.23 311.34 o 6 1 1 305486.72 292003.44 6687.91 o 7 1 1 25342.56 24748.35 485.54 o 8 1 1 87736.17 87631.38 1356.66 o 9 1 1 7951.58 7969.87 176.34 o 10 1 1 1508.37 1532.17 74.52 o 11 1 1 1122.75 1185.97 77.79 o 12 1 1 33307.50 34756.10 667.89 o 13 1 1 4177.33 4168.63 149.42 o 14 1 1 22527.35 22960.77 477.42 o 15 1 1 265.59 467.78 95.71 o 16 1 1 2100.53 2233.29 202.75 o -17 2 1 40.58 44.17 99.63 o -16 2 1 18.99 -35.31 70.62 o -15 2 1 659.88 658.05 89.35 o -14 2 1 19723.26 20417.93 430.29 o -13 2 1 4566.35 4454.72 150.90 o -12 2 1 45953.48 46348.07 860.16 o -11 2 1 5641.90 5483.66 148.35 o -10 2 1 14177.96 13533.14 271.72 o -9 2 1 1679.69 1663.85 76.72 o -8 2 1 22109.54 21269.29 415.86 o -7 2 1 457.40 519.03 38.34 o -6 2 1 241983.75 240410.27 3891.15 o -5 2 1 3164.43 2970.35 113.02 o -4 2 1 301158.66 309825.44 4939.72 o -3 2 1 10248.25 10331.88 182.61 o -2 2 1 5249.49 5333.54 96.47 o -1 2 1 694.58 927.37 33.36 o 0 2 1 1351.96 1235.66 43.30 o 1 2 1 35195.48 36882.98 677.85 o 2 2 1 30777.41 34350.32 631.10 o 3 2 1 1788.83 1865.83 66.19 o 4 2 1 71066.77 74828.20 1276.13 o 5 2 1 5174.83 5174.08 111.59 o 6 2 1 48126.42 49430.82 912.32 o 7 2 1 13809.67 13866.79 277.81 o 8 2 1 2614.30 2802.62 89.50 o 9 2 1 497.39 636.25 95.99 o 10 2 1 19999.04 19475.35 370.10 o 11 2 1 29363.48 29377.44 533.39 o 12 2 1 16791.33 17299.40 370.77 o 13 2 1 24441.10 25052.84 508.22 o 14 2 1 5544.77 6013.56 308.05 o 15 2 1 1279.45 1330.07 124.47 o 16 2 1 18.89 41.66 109.55 o -17 3 1 14871.31 15976.31 414.84 o -16 3 1 550.88 671.77 99.00 o -15 3 1 2204.90 2446.26 163.64 o -14 3 1 17358.33 16712.53 409.35 o -13 3 1 57702.23 59042.68 1081.80 o -12 3 1 65022.72 66424.81 1120.05 o -11 3 1 67548.59 63476.05 2377.07 o -10 3 1 55400.84 52931.83 1578.05 o -9 3 1 9384.67 9210.90 242.04 o -8 3 1 4784.05 4719.83 133.89 o -7 3 1 983.51 870.07 52.79 o -6 3 1 19265.47 19343.33 358.04 o -5 3 1 4375.78 4330.76 97.26 o -4 3 1 6794.10 7655.76 231.51 o -3 3 1 5146.09 5397.22 97.27 o -2 3 1 1896.67 2008.49 48.34 o -1 3 1 1658.70 1801.81 47.83 o 0 3 1 1228.92 1543.38 46.56 o 1 3 1 1373.91 1514.05 49.05 o 2 3 1 7793.89 8614.96 144.07 o 3 3 1 2448.37 3026.09 93.48 o 4 3 1 9938.79 10385.27 179.72 o 5 3 1 1672.68 1544.43 48.95 o 6 3 1 3963.30 3882.71 89.45 o 7 3 1 1767.81 2090.21 65.83 o 8 3 1 6994.40 6589.50 160.26 o 9 3 1 14850.29 14534.60 287.19 o 10 3 1 12207.44 11791.31 249.22 o 11 3 1 44173.86 43630.95 813.20 o 12 3 1 2109.12 2127.77 105.16 o 13 3 1 23558.96 24835.29 506.46 o 14 3 1 444.29 473.61 77.52 o 15 3 1 22.25 -51.15 102.29 o 16 3 1 509.64 389.71 127.36 o -16 4 1 5332.39 5815.27 215.42 o -15 4 1 21039.44 21959.11 516.36 o -14 4 1 29754.51 30473.81 670.01 o -13 4 1 570.82 635.10 83.77 o -12 4 1 12023.77 11877.77 310.39 o -11 4 1 3606.66 3726.06 134.05 o -10 4 1 8071.65 7956.61 200.86 o -9 4 1 393.90 370.95 46.55 o -8 4 1 102975.64 105012.20 1864.96 o -7 4 1 398.45 363.31 40.06 o -6 4 1 56619.82 56497.96 932.40 o -5 4 1 267.30 285.60 29.16 o -4 4 1 21954.38 22080.40 352.10 o -3 4 1 4180.60 4770.92 95.13 o -2 4 1 457.33 613.41 42.09 o -1 4 1 9965.30 9623.75 170.52 o 0 4 1 5059.31 5890.65 192.00 o 1 4 1 862.81 1096.62 48.18 o 2 4 1 696.14 839.13 38.79 o 3 4 1 1909.02 2173.20 72.45 o 4 4 1 4531.22 4502.57 105.14 o 5 4 1 61.34 145.68 24.10 o 6 4 1 21308.36 21399.56 355.29 o 7 4 1 8575.26 8147.04 159.50 o 8 4 1 19210.63 19275.45 359.65 o 9 4 1 961.00 1164.61 80.04 o 10 4 1 592.87 685.21 59.65 o 11 4 1 223.24 200.75 52.68 o 12 4 1 9098.47 9141.58 234.84 o 13 4 1 16349.17 16734.84 370.38 o 14 4 1 7277.26 7756.04 221.22 o 15 4 1 20818.59 23318.64 710.43 o -16 5 1 18513.84 19248.51 472.98 o -15 5 1 1706.85 1784.18 122.06 o -14 5 1 22764.30 23030.23 532.59 o -13 5 1 6316.62 6612.30 197.73 o -12 5 1 617.27 808.00 75.92 o -11 5 1 1493.25 1544.28 87.23 o -10 5 1 22456.63 21461.39 496.14 o -9 5 1 24625.08 23705.87 471.27 o -8 5 1 62233.61 62382.60 1040.32 o -7 5 1 76279.68 75827.23 1246.62 o -6 5 1 5594.52 5423.54 122.15 o -5 5 1 37900.88 38943.30 610.65 o -4 5 1 3359.37 2864.05 67.79 o -3 5 1 54120.58 54813.96 982.65 o -2 5 1 1425.77 1231.70 43.79 o -1 5 1 246043.98 241689.81 3631.98 o 0 5 1 2306.40 2197.06 54.90 o 1 5 1 156456.22 156563.72 3178.54 o 2 5 1 24896.18 23639.52 453.31 o 3 5 1 4446.26 4497.62 136.23 o 4 5 1 702.77 933.25 53.12 o 5 5 1 27725.82 26997.49 434.81 o 6 5 1 67128.30 70146.17 1084.86 o 7 5 1 33299.33 33379.12 577.37 o 8 5 1 73245.58 74684.72 1236.71 o 9 5 1 966.15 1022.41 65.10 o 10 5 1 9819.77 9273.62 211.57 o 11 5 1 9.55 112.65 48.10 o 12 5 1 10891.58 11040.77 250.62 o 13 5 1 9.14 -32.96 65.92 o 14 5 1 17901.18 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