#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:18:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181158 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223739.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_2223739_Fobs loop_ _publ_author_name 'Slawin, Alexandra M. Z.' 'Waddell, Paul G.' 'Woollins, J. Derek' _publ_section_title ; cis-Dichloridobis(triisopropoxyphosphine)platinum(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1392 _journal_volume 65 _journal_year 2009 _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 104.746 _cell_angle_gamma 90.000 _cell_length_a 10.8962 _cell_length_b 18.9114 _cell_length_c 14.2754 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fi2086Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' paul20_in_P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 478.89 _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 2 0 0 15532.18 15984.25 148.32 o 3 0 0 43060.98 43920.23 351.76 o 4 0 0 89288.55 91693.05 685.63 o 5 0 0 73087.22 71835.63 1061.90 o 6 0 0 4514.93 4555.50 167.97 o 7 0 0 435.66 456.56 98.40 o 8 0 0 21984.56 22002.77 513.47 o 9 0 0 25198.98 25924.73 487.07 o 10 0 0 13388.84 13922.34 506.43 o 11 0 0 19.99 544.21 428.50 o 12 0 0 4011.38 4070.63 351.26 o 2 1 0 25741.01 25774.94 296.58 o 3 1 0 50404.38 50910.57 382.79 o 4 1 0 9155.78 8893.28 107.77 o 5 1 0 23688.40 24311.57 226.13 o 6 1 0 33707.03 33849.17 310.95 o 7 1 0 13137.37 13013.15 192.09 o 8 1 0 3853.99 3901.62 115.12 o 9 1 0 1297.09 1239.53 126.39 o 10 1 0 10592.67 10761.09 317.48 o 11 1 0 13356.78 13325.33 376.80 o 12 1 0 4990.25 4819.92 254.92 o 2 2 0 964.44 1074.92 25.62 o 3 2 0 3291.65 3292.53 78.58 o 4 2 0 81641.23 82587.16 459.81 o 5 2 0 52289.82 51720.98 472.94 o 6 2 0 14159.69 14082.69 183.73 o 7 2 0 1062.92 965.63 100.19 o 8 2 0 11741.66 11415.15 196.56 o 9 2 0 34945.99 35104.10 485.53 o 10 2 0 19526.94 18917.05 362.11 o 11 2 0 554.86 509.99 131.83 o 12 2 0 2319.00 2333.41 221.73 o 1 3 0 46189.58 46519.91 431.28 o 2 3 0 32717.45 32609.95 281.24 o 3 3 0 17729.16 17941.90 144.17 o 4 3 0 9174.37 8979.76 112.04 o 5 3 0 1504.66 1475.36 63.99 o 6 3 0 21548.63 20476.38 378.08 o 7 3 0 23663.00 23655.88 334.72 o 8 3 0 13535.19 13135.31 213.34 o 9 3 0 1186.96 1286.68 178.06 o 10 3 0 10818.02 10681.92 272.42 o 11 3 0 17053.90 16830.53 501.29 o 12 3 0 7974.27 7605.75 325.22 o 0 4 0 10432.96 10201.92 322.65 o 1 4 0 24587.06 24765.26 152.84 o 2 4 0 3604.16 3671.34 63.68 o 3 4 0 11648.95 11725.02 113.00 o 4 4 0 80184.53 82027.98 464.12 o 5 4 0 66445.38 65089.63 434.95 o 6 4 0 34051.64 34508.52 314.93 o 7 4 0 1593.47 1671.18 92.88 o 8 4 0 13785.31 13643.85 258.13 o 9 4 0 50817.64 51072.55 621.38 o 10 4 0 33974.20 33385.47 510.49 o 11 4 0 1674.94 1540.37 179.55 o 12 4 0 1208.27 1427.84 201.51 o 1 5 0 10507.87 10291.50 110.60 o 2 5 0 42878.60 43606.33 306.85 o 3 5 0 28660.97 29112.71 204.81 o 4 5 0 3227.65 2973.59 64.09 o 5 5 0 3891.38 3853.69 81.82 o 6 5 0 34019.84 33410.70 311.15 o 7 5 0 31860.97 30313.97 422.39 o 8 5 0 14105.87 14219.11 326.81 o 9 5 0 1877.28 1838.57 152.14 o 10 5 0 12617.93 12230.45 287.88 o 11 5 0 15643.33 15299.62 379.95 o 12 5 0 5267.27 5409.95 283.09 o 0 6 0 53998.00 55701.10 398.36 o 1 6 0 51857.27 51561.92 491.07 o 2 6 0 3996.20 4008.82 79.28 o 3 6 0 17803.75 18024.63 158.16 o 4 6 0 49396.53 48756.94 333.32 o 5 6 0 51430.05 51137.30 380.50 o 6 6 0 12769.98 12677.01 172.90 o 7 6 0 1451.06 1324.66 72.63 o 8 6 0 12368.99 12103.78 244.73 o 9 6 0 24640.14 24596.99 422.73 o 10 6 0 18137.49 18400.80 370.92 o 11 6 0 68.28 54.03 91.31 o 12 6 0 1932.58 2145.98 262.66 o 1 7 0 37832.52 38086.76 302.67 o 2 7 0 55421.01 55660.39 411.42 o 3 7 0 25047.61 24032.17 249.23 o 4 7 0 630.59 581.24 35.28 o 5 7 0 4797.03 4737.46 92.80 o 6 7 0 28481.13 28220.08 307.98 o 7 7 0 27266.59 26858.47 359.52 o 8 7 0 6029.25 6075.40 179.50 o 9 7 0 28.44 -16.39 76.18 o 10 7 0 9819.50 9517.82 347.74 o 11 7 0 12318.42 11755.45 305.63 o 0 8 0 109344.16 107880.55 734.83 o 1 8 0 96207.02 97523.01 607.43 o 2 8 0 12065.36 12492.05 168.42 o 3 8 0 12255.09 12307.48 176.05 o 4 8 0 38225.56 37096.71 281.73 o 5 8 0 31321.47 31399.27 285.07 o 6 8 0 6052.64 5824.35 115.46 o 7 8 0 788.58 826.42 90.50 o 8 8 0 10579.10 10834.46 230.40 o 9 8 0 14581.25 14372.81 299.47 o 10 8 0 8212.72 7772.33 242.84 o 11 8 0 35.68 196.83 161.54 o 1 9 0 12227.02 11767.56 124.51 o 2 9 0 39160.39 39057.98 362.78 o 3 9 0 32107.82 32532.67 338.42 o 4 9 0 3924.20 3595.17 143.71 o 5 9 0 1770.58 1672.44 62.89 o 6 9 0 11814.93 12005.38 184.54 o 7 9 0 14019.52 13419.05 319.43 o 8 9 0 1011.87 1138.30 103.64 o 9 9 0 754.04 967.00 148.48 o 10 9 0 5831.64 5618.08 257.60 o 11 9 0 7663.41 7387.47 328.69 o 0 10 0 48346.34 47769.10 474.20 o 1 10 0 22965.98 22195.80 225.03 o 2 10 0 333.14 289.23 50.67 o 3 10 0 19067.92 18705.14 253.13 o 4 10 0 20679.85 20610.51 282.97 o 5 10 0 21699.54 21706.42 302.55 o 6 10 0 4142.02 3836.14 125.03 o 7 10 0 1195.07 1077.08 78.78 o 8 10 0 15618.37 15892.13 376.65 o 9 10 0 10566.26 10631.51 335.98 o 10 10 0 4156.47 4012.54 256.92 o 11 10 0 683.95 679.61 183.60 o 1 11 0 14984.36 15029.29 249.47 o 2 11 0 47151.40 48601.22 469.73 o 3 11 0 30048.42 30968.59 366.42 o 4 11 0 2225.61 2230.46 100.34 o 5 11 0 2568.50 2702.15 115.95 o 6 11 0 13802.01 13510.14 251.06 o 7 11 0 22965.00 23617.21 458.26 o 8 11 0 4730.93 4465.68 212.78 o 9 11 0 35.85 215.79 120.84 o 10 11 0 3893.57 4269.21 285.37 o 0 12 0 5846.00 5841.40 146.12 o 1 12 0 7984.28 7603.61 258.21 o 2 12 0 515.37 524.62 67.75 o 3 12 0 11104.85 11455.63 208.81 o 4 12 0 21831.39 22571.65 324.26 o 5 12 0 23539.92 23593.44 351.24 o 6 12 0 8834.86 8675.02 204.48 o 7 12 0 727.53 1074.61 143.80 o 8 12 0 16357.15 16773.92 467.37 o 9 12 0 17118.52 17402.15 442.25 o 10 12 0 5237.09 5506.15 294.91 o 1 13 0 3119.42 2975.32 108.20 o 2 13 0 16385.17 16720.06 265.38 o 3 13 0 13639.60 13929.97 245.63 o 4 13 0 692.73 758.46 91.05 o 5 13 0 838.69 817.47 94.84 o 6 13 0 16356.60 16424.64 301.07 o 7 13 0 28844.58 29287.50 549.65 o 8 13 0 15425.26 15810.22 415.20 o 9 13 0 125.00 360.94 175.19 o 10 13 0 925.57 1193.10 199.12 o 0 14 0 3561.34 3563.19 293.66 o 1 14 0 8266.17 7958.32 174.83 o 2 14 0 787.75 807.19 82.97 o 3 14 0 3442.63 3706.75 138.57 o 4 14 0 6762.36 6716.51 182.85 o 5 14 0 7824.97 8184.24 234.95 o 6 14 0 7615.17 7273.06 208.63 o 7 14 0 133.98 214.34 224.07 o 8 14 0 6980.19 7226.40 298.45 o 9 14 0 9630.34 9336.44 352.44 o 1 15 0 1481.81 1649.37 99.66 o 2 15 0 20963.66 21396.61 331.63 o 3 15 0 16795.21 16943.25 297.73 o 4 15 0 1265.69 1403.63 111.56 o 5 15 0 1063.15 1057.52 129.38 o 6 15 0 10002.45 9885.44 258.38 o 7 15 0 16458.95 16285.43 419.29 o 8 15 0 7379.03 7770.56 334.30 o 9 15 0 224.30 405.85 168.21 o 0 16 0 10730.75 10612.22 408.21 o 1 16 0 14995.40 15484.33 282.76 o 2 16 0 2014.63 2039.47 165.43 o 3 16 0 5494.69 4936.84 248.10 o 4 16 0 7305.32 7442.16 217.07 o 5 16 0 4071.54 4079.35 182.72 o 6 16 0 1054.52 1125.32 131.61 o 7 16 0 180.59 347.52 147.56 o 8 16 0 6006.19 6249.28 304.88 o 1 17 0 6324.47 6278.27 184.52 o 2 17 0 32346.78 32594.68 473.19 o 3 17 0 14171.18 13887.27 301.93 o 4 17 0 1224.77 1236.68 129.50 o 5 17 0 794.30 966.66 130.95 o 6 17 0 2778.08 2918.19 187.12 o 7 17 0 5607.62 5586.14 275.31 o 8 17 0 566.35 964.43 286.35 o 0 18 0 5419.38 5441.01 323.08 o 1 18 0 8762.32 8902.69 286.80 o 2 18 0 614.76 470.09 109.44 o 3 18 0 5433.03 5185.63 201.67 o 4 18 0 7840.53 7961.77 246.34 o 5 18 0 1886.61 1960.72 222.97 o 6 18 0 50.29 88.01 108.49 o 7 18 0 1151.51 1262.03 247.46 o 1 19 0 3275.44 3104.75 205.70 o 2 19 0 16640.52 16645.29 418.86 o 3 19 0 8431.11 8424.56 257.42 o 4 19 0 1276.77 1637.85 167.80 o 5 19 0 862.92 1215.24 353.34 o 6 19 0 3710.89 3800.06 256.19 o 0 20 0 942.92 1469.09 643.65 o 1 20 0 789.24 697.39 156.95 o 2 20 0 76.68 88.69 217.23 o 3 20 0 1085.18 1075.34 177.63 o 4 20 0 2423.30 2462.90 212.90 o 5 20 0 2337.14 2254.19 179.36 o 1 21 0 1044.64 1124.14 192.72 o 2 21 0 3445.99 3388.08 255.47 o 3 21 0 1680.69 2017.20 223.20 o 4 21 0 432.16 179.40 145.75 o 0 22 0 146.33 104.66 195.25 o 1 22 0 88.95 195.51 182.46 o 2 22 0 2.87 447.11 277.63 o -12 1 1 493.95 733.27 154.35 o -11 1 1 761.54 993.65 154.02 o -10 1 1 195.60 271.81 83.19 o -9 1 1 117.80 162.89 69.73 o -8 1 1 748.52 755.75 99.39 o -7 1 1 602.26 677.63 61.39 o -6 1 1 1136.09 1250.37 63.31 o -5 1 1 191.83 368.38 41.15 o -4 1 1 2568.05 2552.24 61.60 o -3 1 1 5466.56 5551.38 73.83 o -2 1 1 4286.20 4433.49 51.68 o 2 1 1 11186.10 11353.33 104.53 o 3 1 1 781.88 865.85 87.09 o 4 1 1 2780.93 2792.15 63.64 o 5 1 1 1492.20 1682.31 90.03 o 6 1 1 742.50 713.37 46.89 o 7 1 1 266.24 411.24 95.47 o 8 1 1 22.05 48.12 74.50 o 9 1 1 9.39 105.32 129.01 o 10 1 1 1291.56 1534.02 160.75 o 11 1 1 435.06 727.59 181.35 o 12 1 1 377.79 439.40 163.00 o -12 2 1 1438.74 1233.93 193.22 o -11 2 1 747.15 1168.85 167.71 o -10 2 1 5.70 138.32 197.24 o -9 2 1 42.23 77.18 64.83 o -8 2 1 113.14 124.02 74.23 o -7 2 1 3349.85 3539.68 107.46 o -6 2 1 450.27 621.15 55.92 o -5 2 1 61.04 66.88 36.21 o -4 2 1 5256.21 5431.07 86.23 o -3 2 1 14734.99 14814.51 149.48 o -2 2 1 4948.37 5058.46 56.99 o -1 2 1 9180.55 9027.02 84.27 o 1 2 1 7774.67 7265.67 100.53 o 2 2 1 72.20 96.54 19.04 o 3 2 1 23725.08 24067.41 158.51 o 4 2 1 274.19 394.56 29.91 o 5 2 1 392.75 475.29 58.68 o 6 2 1 170.18 263.10 61.89 o 7 2 1 849.16 955.80 58.77 o 8 2 1 206.12 411.08 84.48 o 9 2 1 252.48 461.06 111.13 o 10 2 1 120.69 -54.74 102.15 o 11 2 1 255.61 367.30 217.73 o 12 2 1 1342.12 1788.99 223.84 o -12 3 1 1194.98 1132.97 170.60 o -11 3 1 1079.46 1029.18 130.39 o -10 3 1 518.11 657.79 107.94 o -9 3 1 377.92 403.47 94.21 o -8 3 1 2615.22 2682.93 105.27 o -7 3 1 1473.00 1427.34 75.92 o -6 3 1 60.73 139.87 78.83 o -5 3 1 1128.53 1067.51 53.16 o -4 3 1 17949.91 18553.33 193.90 o -3 3 1 428.38 530.12 33.05 o -2 3 1 32720.48 32444.31 240.45 o -1 3 1 68.91 92.48 9.28 o 0 3 1 275.30 322.34 14.61 o 1 3 1 2256.98 2313.68 31.63 o 2 3 1 112.38 154.60 18.90 o 3 3 1 1285.26 1320.76 32.00 o 4 3 1 12470.63 12730.16 124.18 o 5 3 1 936.44 1016.65 63.12 o 6 3 1 837.91 1008.66 59.47 o 7 3 1 436.40 469.69 100.60 o 8 3 1 124.65 169.69 83.31 o 9 3 1 45.72 -4.31 62.95 o 10 3 1 923.03 1102.20 157.94 o 11 3 1 1006.59 954.03 174.10 o 12 3 1 912.74 1106.30 196.80 o -12 4 1 875.07 740.59 163.78 o -11 4 1 67.15 232.40 137.54 o -10 4 1 1049.17 1289.78 120.34 o -9 4 1 1603.03 1409.20 93.79 o -8 4 1 15.62 51.32 54.69 o -7 4 1 348.63 554.62 71.72 o -6 4 1 1854.44 1785.91 83.85 o -5 4 1 3463.81 3473.08 83.46 o -4 4 1 51.13 45.29 30.06 o -3 4 1 1996.26 2005.45 45.91 o -2 4 1 8157.00 8099.45 99.68 o -1 4 1 43.89 91.17 14.35 o 0 4 1 1064.65 1015.46 27.02 o 1 4 1 1422.94 1431.09 32.26 o 2 4 1 1952.65 1987.54 37.72 o 3 4 1 5314.08 5282.07 80.61 o 4 4 1 865.99 864.75 35.26 o 5 4 1 1077.32 965.70 69.32 o 6 4 1 52.00 84.34 31.91 o 7 4 1 1222.14 1207.19 85.35 o 8 4 1 143.82 225.96 98.60 o 9 4 1 1637.67 1816.67 123.95 o 10 4 1 220.19 403.02 128.42 o 11 4 1 11.99 122.67 147.22 o 12 4 1 479.00 336.77 225.43 o -12 5 1 1116.97 1113.16 163.63 o -11 5 1 1702.40 1915.09 196.98 o -10 5 1 695.14 813.39 117.89 o -9 5 1 620.97 627.00 90.93 o -8 5 1 1850.91 1762.15 146.08 o -7 5 1 1262.62 1335.30 70.85 o -6 5 1 4915.00 4498.82 102.42 o -5 5 1 1586.98 1532.40 59.98 o -4 5 1 8111.87 8726.37 113.50 o -3 5 1 6101.70 6488.03 81.19 o -2 5 1 8562.66 9110.33 126.47 o -1 5 1 39382.27 39306.98 388.63 o 0 5 1 2681.91 2845.17 46.24 o 1 5 1 14906.23 15542.00 122.73 o 2 5 1 7436.88 7566.15 94.84 o 3 5 1 12961.15 13437.65 126.65 o 4 5 1 5714.36 5952.20 131.37 o 5 5 1 3439.77 3210.06 85.06 o 6 5 1 3288.84 2993.55 109.13 o 7 5 1 2501.85 2420.48 111.80 o 8 5 1 5479.69 5398.06 168.80 o 9 5 1 1046.16 1032.59 112.61 o 10 5 1 360.64 370.34 113.65 o 11 5 1 1645.91 1637.74 192.88 o 12 5 1 568.47 391.57 163.17 o -12 6 1 64.37 168.60 191.21 o -11 6 1 35.18 50.87 88.42 o -10 6 1 334.93 569.62 117.08 o -9 6 1 2967.30 3051.73 149.14 o -8 6 1 1658.51 1555.77 89.54 o -7 6 1 1404.08 1376.27 77.36 o -6 6 1 500.50 628.42 84.44 o -5 6 1 11381.36 11779.23 154.43 o -4 6 1 2533.11 2666.88 60.99 o -3 6 1 3318.24 3215.93 78.25 o -2 6 1 11057.36 11317.62 185.19 o -1 6 1 591.31 542.32 26.35 o 0 6 1 96.14 133.88 26.88 o 1 6 1 3164.43 3035.52 53.22 o 2 6 1 11483.15 11777.13 111.28 o 3 6 1 5619.23 5634.40 79.43 o 4 6 1 11253.85 11233.42 139.38 o 5 6 1 7734.87 7784.59 126.66 o 6 6 1 7514.85 7068.12 155.75 o 7 6 1 3548.84 3312.85 124.03 o 8 6 1 1694.12 1456.99 110.77 o 9 6 1 851.22 792.82 104.21 o 10 6 1 32.15 219.81 122.86 o 11 6 1 24.93 -119.76 133.72 o -12 7 1 324.09 529.85 205.94 o -11 7 1 1118.35 1189.53 171.95 o -10 7 1 702.84 924.40 177.20 o -9 7 1 1201.74 1241.42 154.53 o -8 7 1 1588.34 1640.61 92.79 o -7 7 1 3457.33 3190.68 95.58 o -6 7 1 13322.13 13229.65 181.55 o -5 7 1 7604.05 7629.92 118.76 o -4 7 1 459.58 513.19 45.01 o -3 7 1 6030.63 6189.17 115.59 o -2 7 1 30939.06 32260.81 287.21 o -1 7 1 15336.38 15402.08 151.96 o 0 7 1 679.68 743.07 34.67 o 1 7 1 29789.15 30962.11 218.45 o 2 7 1 11644.10 12478.62 121.42 o 3 7 1 3756.04 3452.93 85.20 o 4 7 1 41.20 30.35 34.94 o 5 7 1 15597.79 15324.54 175.47 o 6 7 1 15374.54 14620.63 287.08 o 7 7 1 1994.78 1914.89 161.98 o 8 7 1 3737.69 3671.72 143.00 o 9 7 1 1029.63 861.29 112.49 o 10 7 1 1156.97 1184.08 133.47 o 11 7 1 515.99 871.23 161.72 o -11 8 1 56.83 184.69 140.18 o -10 8 1 442.10 745.20 139.48 o -9 8 1 1588.09 1833.88 168.55 o -8 8 1 77.05 112.69 58.24 o -7 8 1 1363.20 1459.41 123.06 o -6 8 1 68.98 163.35 55.16 o -5 8 1 6176.95 6260.13 112.42 o -4 8 1 3414.81 3169.52 97.35 o -3 8 1 636.17 959.78 90.92 o -2 8 1 12.11 13.88 32.09 o -1 8 1 8882.86 9069.59 132.81 o 0 8 1 8828.82 9164.94 143.65 o 1 8 1 9120.11 9658.31 112.97 o 2 8 1 5417.14 5657.81 143.26 o 3 8 1 2985.78 3028.38 69.04 o 4 8 1 8092.32 7894.36 121.76 o 5 8 1 5317.50 5437.48 107.97 o 6 8 1 4895.04 4730.96 100.35 o 7 8 1 1501.07 1408.87 94.49 o 8 8 1 271.94 324.21 94.47 o 9 8 1 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