#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/74/2207462.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_2207462_Fobs loop_ _publ_author_name 'Lutz, Martin' 'Spek, Anthony L.' 'Kreiter, Robert' 'Klein Gebbink, Robertus J. M.' 'van Koten, Gerard' _publ_section_title ; trans-Dichlorobis(tris{4-[(dimethylamino)methyl]phenyl}phosphine)platinum(II) ; _journal_coeditor_code BT6791 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2728 _journal_page_last m2729 _journal_volume 61 _journal_year 2005 _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 94.955 _cell_angle_gamma 90.000 _cell_length_a 13.1122 _cell_length_b 17.6200 _cell_length_c 11.6180 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt6791Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3518a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.80 _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 9904.14 9948.77 95.08 o 3 0 0 14175.11 13441.77 123.76 o 4 0 0 4198.40 4112.09 36.95 o 5 0 0 23279.60 22682.92 169.47 o 6 0 0 62744.54 63867.23 716.60 o 7 0 0 16601.77 16654.05 121.45 o 8 0 0 8276.83 7866.20 87.97 o 9 0 0 4787.50 4662.48 59.64 o 10 0 0 7234.98 7339.02 105.58 o 11 0 0 15991.57 15884.77 239.68 o 12 0 0 7475.27 7348.60 159.42 o 13 0 0 6503.13 6642.94 150.53 o 14 0 0 4077.68 4467.00 137.76 o 15 0 0 1648.14 1576.50 80.88 o 16 0 0 2294.92 2025.90 137.58 o 1 1 0 11.01 34.83 2.19 o 2 1 0 439.32 424.89 4.32 o 3 1 0 183.18 266.68 3.90 o 4 1 0 337.08 356.34 5.10 o 5 1 0 73.09 102.89 4.37 o 6 1 0 79.28 71.94 4.93 o 7 1 0 86.07 106.67 6.93 o 8 1 0 69.42 74.57 8.44 o 9 1 0 311.12 313.89 9.56 o 10 1 0 1.03 -6.19 7.61 o 11 1 0 46.76 17.34 12.08 o 12 1 0 20.99 23.68 9.41 o 13 1 0 4.11 -4.97 14.11 o 14 1 0 2.81 -11.88 16.86 o 15 1 0 158.87 115.69 25.24 o 16 1 0 18.60 41.29 54.44 o 0 2 0 63443.22 61402.66 1497.79 o 1 2 0 27993.98 28658.02 319.21 o 2 2 0 71940.59 74915.95 1755.42 o 3 2 0 4992.12 5058.04 34.50 o 4 2 0 39455.33 39658.37 281.27 o 5 2 0 28348.46 27826.85 153.02 o 6 2 0 39248.96 39673.98 219.34 o 7 2 0 23220.13 22818.85 136.87 o 8 2 0 10129.18 10318.30 66.65 o 9 2 0 8337.66 8151.49 72.82 o 10 2 0 8283.71 8133.72 79.98 o 11 2 0 11964.30 12223.15 124.98 o 12 2 0 10398.80 10438.77 153.56 o 13 2 0 4544.21 4605.45 104.20 o 14 2 0 1368.93 1291.08 41.65 o 15 2 0 5221.03 5629.10 174.34 o 16 2 0 6439.70 6560.93 281.23 o 1 3 0 4121.24 4223.10 31.57 o 2 3 0 6396.89 6627.58 49.93 o 3 3 0 108.27 172.43 6.90 o 4 3 0 588.32 662.74 7.12 o 5 3 0 787.26 791.62 12.13 o 6 3 0 0.17 3.34 7.33 o 7 3 0 1173.66 1120.10 14.33 o 8 3 0 103.72 88.03 11.49 o 9 3 0 223.24 194.35 9.79 o 10 3 0 52.26 75.12 11.65 o 11 3 0 180.09 175.15 14.68 o 12 3 0 51.22 52.68 12.55 o 13 3 0 12.99 5.43 16.25 o 14 3 0 34.80 7.62 23.50 o 15 3 0 110.78 103.40 30.46 o 16 3 0 14.55 26.85 45.05 o 0 4 0 138231.75 137027.47 1866.45 o 1 4 0 8091.50 7866.91 56.80 o 2 4 0 10643.89 10150.16 70.77 o 3 4 0 4650.22 4721.67 36.73 o 4 4 0 14557.28 14131.81 91.07 o 5 4 0 20652.70 20664.26 127.83 o 6 4 0 34475.62 35009.03 247.62 o 7 4 0 22605.11 23031.23 142.86 o 8 4 0 13345.10 13295.32 103.63 o 9 4 0 8231.39 8449.75 74.47 o 10 4 0 9982.72 9962.92 96.01 o 11 4 0 13892.76 13970.51 159.37 o 12 4 0 8501.90 8417.35 149.40 o 13 4 0 8713.20 8912.68 180.38 o 14 4 0 5123.09 5398.84 113.23 o 15 4 0 3324.92 3254.02 127.63 o 16 4 0 3706.82 3626.84 144.97 o 1 5 0 940.07 1113.77 11.51 o 2 5 0 1196.92 1256.51 12.34 o 3 5 0 170.57 238.00 6.38 o 4 5 0 675.00 790.09 10.20 o 5 5 0 363.86 369.55 7.59 o 6 5 0 293.09 308.61 9.44 o 7 5 0 434.99 448.70 9.64 o 8 5 0 241.13 288.33 15.12 o 9 5 0 225.59 232.91 19.24 o 10 5 0 1177.14 1139.06 22.66 o 11 5 0 808.68 775.79 32.54 o 12 5 0 209.57 153.44 17.58 o 13 5 0 23.18 39.73 21.91 o 14 5 0 1.45 -0.31 22.93 o 15 5 0 26.12 49.47 27.98 o 16 5 0 0.48 -1.13 46.06 o 0 6 0 54201.89 53427.13 687.94 o 1 6 0 18533.28 19043.74 123.63 o 2 6 0 42284.32 43176.38 349.03 o 3 6 0 13184.56 13162.49 88.40 o 4 6 0 6399.40 6071.31 44.48 o 5 6 0 18908.82 18776.37 118.80 o 6 6 0 24568.50 24564.49 205.79 o 7 6 0 10696.26 10601.19 76.78 o 8 6 0 14692.78 14811.52 115.22 o 9 6 0 13063.83 12965.48 132.41 o 10 6 0 5580.24 5586.60 77.80 o 11 6 0 11936.65 12034.18 161.08 o 12 6 0 10792.50 10653.76 225.71 o 13 6 0 3334.89 3333.76 85.35 o 14 6 0 1730.11 1692.65 59.52 o 15 6 0 2770.81 2496.33 106.46 o 16 6 0 2616.01 2464.43 122.36 o 1 7 0 72.00 94.89 6.83 o 2 7 0 2263.13 2425.59 19.45 o 3 7 0 2766.41 3096.77 28.94 o 4 7 0 123.56 161.12 9.66 o 5 7 0 767.28 744.12 12.83 o 6 7 0 34.91 35.22 13.48 o 7 7 0 471.86 454.15 12.26 o 8 7 0 852.77 829.81 16.00 o 9 7 0 529.94 506.47 22.74 o 10 7 0 256.30 257.11 30.45 o 11 7 0 4.08 0.53 12.40 o 12 7 0 172.79 99.52 21.68 o 13 7 0 125.06 105.38 27.45 o 14 7 0 27.92 37.49 26.65 o 15 7 0 1.29 -18.51 26.14 o 16 7 0 1.61 20.20 48.24 o 0 8 0 27776.72 27859.15 227.33 o 1 8 0 19835.10 19894.97 121.73 o 2 8 0 25553.28 25948.96 154.69 o 3 8 0 13257.65 13664.13 89.38 o 4 8 0 16848.67 16479.75 120.25 o 5 8 0 18026.36 18067.52 128.88 o 6 8 0 21945.54 22029.20 189.53 o 7 8 0 16360.58 16152.07 156.62 o 8 8 0 6295.09 6222.11 72.06 o 9 8 0 5752.80 5678.78 85.23 o 10 8 0 4623.51 4547.77 73.59 o 11 8 0 5180.07 5260.01 101.77 o 12 8 0 4756.40 4774.41 99.96 o 13 8 0 3326.65 3450.58 111.61 o 14 8 0 1843.31 1731.35 72.71 o 15 8 0 2048.47 2008.17 124.20 o 1 9 0 15.02 11.59 8.13 o 2 9 0 1202.95 1248.61 16.15 o 3 9 0 13.58 5.26 7.59 o 4 9 0 7.07 -1.02 8.05 o 5 9 0 250.19 241.88 13.95 o 6 9 0 52.80 66.36 9.66 o 7 9 0 344.05 348.96 15.80 o 8 9 0 81.11 100.38 16.80 o 9 9 0 27.27 18.29 17.94 o 10 9 0 68.66 65.53 15.87 o 11 9 0 66.52 41.64 24.46 o 12 9 0 16.40 23.51 25.86 o 13 9 0 53.15 41.67 28.65 o 14 9 0 13.49 -29.41 31.55 o 15 9 0 18.60 7.82 45.72 o 0 10 0 17173.75 17050.65 164.52 o 1 10 0 11191.64 10856.16 85.89 o 2 10 0 11517.58 11462.49 77.34 o 3 10 0 7819.88 7761.88 69.18 o 4 10 0 8443.20 8440.93 62.92 o 5 10 0 15753.67 15485.71 129.16 o 6 10 0 11577.37 11776.77 108.28 o 7 10 0 6035.26 6031.61 61.81 o 8 10 0 5044.77 5029.23 60.18 o 9 10 0 6036.71 6109.28 78.02 o 10 10 0 4898.27 4987.84 93.95 o 11 10 0 6584.57 6751.81 131.02 o 12 10 0 4890.63 4845.30 125.45 o 13 10 0 3509.41 3647.91 109.16 o 14 10 0 2213.73 2112.25 84.89 o 15 10 0 1464.14 1412.18 76.61 o 1 11 0 34.37 18.82 7.31 o 2 11 0 456.51 438.18 11.47 o 3 11 0 331.04 315.53 9.22 o 4 11 0 240.95 215.20 8.87 o 5 11 0 955.75 933.09 15.65 o 6 11 0 38.24 3.92 13.73 o 7 11 0 60.46 76.20 12.29 o 8 11 0 321.10 270.81 21.38 o 9 11 0 537.33 476.41 23.23 o 10 11 0 28.32 46.07 19.89 o 11 11 0 38.63 10.87 23.26 o 12 11 0 788.01 750.13 52.17 o 13 11 0 683.48 666.60 42.79 o 14 11 0 31.88 22.27 39.63 o 0 12 0 7326.45 7189.91 101.21 o 1 12 0 5474.94 5426.50 50.64 o 2 12 0 4149.13 4221.47 40.75 o 3 12 0 4939.01 4855.97 45.56 o 4 12 0 5333.16 5197.97 48.77 o 5 12 0 8923.65 8882.92 78.45 o 6 12 0 11780.15 11813.50 113.45 o 7 12 0 7712.53 7574.48 81.71 o 8 12 0 3163.03 3261.04 71.01 o 9 12 0 6794.60 6973.07 119.25 o 10 12 0 4389.29 4468.16 97.14 o 11 12 0 4048.23 4104.99 100.55 o 12 12 0 4256.52 4179.40 129.96 o 13 12 0 2407.98 2350.58 81.54 o 14 12 0 1785.20 1760.20 76.52 o 1 13 0 2450.26 2438.33 29.16 o 2 13 0 1385.53 1445.11 21.50 o 3 13 0 16.19 1.55 10.09 o 4 13 0 543.78 531.34 18.54 o 5 13 0 684.59 659.71 20.01 o 6 13 0 31.63 19.61 8.68 o 7 13 0 840.68 804.87 28.98 o 8 13 0 586.00 576.97 26.09 o 9 13 0 95.48 93.30 21.86 o 10 13 0 0.02 -14.73 18.11 o 11 13 0 25.10 66.15 29.43 o 12 13 0 852.61 814.36 44.60 o 13 13 0 982.79 925.65 60.48 o 0 14 0 7700.12 8039.29 106.42 o 1 14 0 5003.00 5017.67 55.16 o 2 14 0 3710.07 3752.18 45.19 o 3 14 0 7345.94 7386.34 77.38 o 4 14 0 5619.55 5724.58 66.79 o 5 14 0 5512.65 5435.68 72.49 o 6 14 0 4288.13 4269.10 62.10 o 7 14 0 3809.60 3702.31 71.15 o 8 14 0 2121.59 2236.10 54.28 o 9 14 0 3909.19 3809.51 93.68 o 10 14 0 3586.97 3685.92 89.56 o 11 14 0 3077.68 2987.63 103.32 o 12 14 0 1887.17 1888.27 70.11 o 13 14 0 1853.89 1817.29 82.18 o 1 15 0 183.12 208.95 13.48 o 2 15 0 165.31 196.30 20.95 o 3 15 0 405.60 368.54 17.99 o 4 15 0 828.76 766.55 22.83 o 5 15 0 0.05 -2.70 12.21 o 6 15 0 135.96 148.89 16.66 o 7 15 0 761.22 747.69 37.61 o 8 15 0 671.96 706.00 53.25 o 9 15 0 19.07 -17.91 28.07 o 10 15 0 0.02 -29.48 29.48 o 11 15 0 0.67 8.86 28.33 o 12 15 0 81.46 72.08 40.95 o 0 16 0 3148.74 3160.50 77.19 o 1 16 0 5344.28 5400.24 66.29 o 2 16 0 4330.31 4323.92 71.01 o 3 16 0 4249.51 4207.21 70.30 o 4 16 0 4428.77 4527.81 108.58 o 5 16 0 3499.37 3522.58 74.32 o 6 16 0 1650.31 1668.13 57.89 o 7 16 0 2052.04 2063.27 64.09 o 8 16 0 993.89 1070.33 49.02 o 9 16 0 2747.73 2825.09 94.85 o 10 16 0 1855.87 1760.46 65.18 o 11 16 0 1201.93 1121.03 62.50 o 12 16 0 1569.46 1501.30 122.05 o 1 17 0 905.04 915.58 26.95 o 2 17 0 56.30 79.61 18.73 o 3 17 0 0.38 -16.21 16.21 o 4 17 0 3.15 20.96 17.98 o 5 17 0 85.56 44.09 30.21 o 6 17 0 1.39 0.25 19.58 o 7 17 0 458.65 449.53 33.26 o 8 17 0 175.83 162.79 27.85 o 9 17 0 2.53 -22.31 30.91 o 10 17 0 27.09 22.47 32.13 o 11 17 0 0.55 28.03 64.42 o 0 18 0 3152.91 3003.89 102.20 o 1 18 0 1841.46 1842.08 40.91 o 2 18 0 1323.12 1253.06 47.19 o 3 18 0 3808.06 3822.28 142.60 o 4 18 0 1895.60 1731.99 58.57 o 5 18 0 1973.78 2117.56 57.19 o 6 18 0 2428.34 2464.40 73.89 o 7 18 0 2374.22 2166.12 79.35 o 8 18 0 956.51 887.41 49.97 o 9 18 0 774.99 716.44 55.56 o 10 18 0 409.56 434.59 69.73 o 1 19 0 565.15 593.70 30.78 o 2 19 0 242.69 238.27 28.24 o 3 19 0 1.18 26.25 22.87 o 4 19 0 53.76 18.75 26.87 o 5 19 0 5.13 7.80 23.73 o 6 19 0 57.65 42.75 26.19 o 7 19 0 313.05 276.96 38.04 o 8 19 0 5.90 -44.71 47.75 o 9 19 0 11.87 -40.91 46.53 o 0 20 0 1123.60 1121.94 60.10 o 1 20 0 2398.07 2357.47 73.70 o 2 20 0 1860.10 1782.02 56.90 o 3 20 0 1147.58 1064.41 50.72 o 4 20 0 1239.75 1290.70 62.53 o 5 20 0 1327.37 1233.26 65.42 o 6 20 0 563.71 492.34 50.15 o 7 20 0 1054.44 975.14 86.58 o 8 20 0 889.77 811.75 113.51 o 1 21 0 16.71 -4.25 33.12 o 2 21 0 31.17 35.48 29.52 o 3 21 0 8.65 8.26 26.77 o 4 21 0 52.23 70.58 29.65 o 5 21 0 32.49 8.33 33.56 o 6 21 0 0.38 58.97 70.35 o 0 22 0 1292.73 1220.09 79.45 o 1 22 0 1127.24 1089.75 53.78 o 2 22 0 735.66 680.39 48.62 o 3 22 0 1198.23 1000.10 59.29 o 4 22 0 922.85 902.37 104.66 o -17 1 1 2919.48 2805.54 234.77 o -16 1 1 509.83 440.86 52.39 o -15 1 1 1063.90 1048.33 63.77 o -14 1 1 1350.99 1286.61 47.46 o -13 1 1 4633.96 4573.12 94.65 o -12 1 1 4971.76 5118.32 76.13 o -11 1 1 9784.98 9686.80 120.52 o -10 1 1 3623.10 3676.99 42.06 o -9 1 1 8113.14 8381.37 67.42 o -8 1 1 4567.49 4509.03 33.25 o -7 1 1 10511.77 10336.21 61.39 o -6 1 1 34726.51 35477.26 183.86 o -5 1 1 30550.16 31135.87 156.95 o -4 1 1 30966.31 31510.52 186.87 o -3 1 1 55221.04 55947.42 552.72 o -2 1 1 28210.59 29232.92 284.68 o -1 1 1 18870.03 19320.86 233.86 o 0 1 1 23830.48 24715.14 480.45 o 1 1 1 31077.01 33235.86 591.31 o 2 1 1 7787.05 7191.51 53.08 o 3 1 1 468.77 435.61 4.89 o 4 1 1 16794.11 16488.61 93.84 o 5 1 1 20533.40 20126.86 113.96 o 6 1 1 20230.27 19436.74 111.50 o 7 1 1 12588.73 12478.99 72.91 o 8 1 1 10118.09 9962.25 72.86 o 9 1 1 5299.20 5118.93 45.19 o 10 1 1 20363.76 20653.00 180.80 o 11 1 1 10170.52 9894.68 107.66 o 12 1 1 13523.42 13570.72 174.95 o 13 1 1 4245.88 4262.26 82.42 o 14 1 1 4551.98 4510.21 125.29 o 15 1 1 4415.21 4484.05 163.43 o 16 1 1 6848.80 7182.76 522.27 o -16 2 1 0.07 47.99 33.26 o -15 2 1 11.83 -3.42 26.16 o -14 2 1 1.32 31.27 22.65 o -13 2 1 7.04 17.46 16.05 o -12 2 1 34.37 22.04 13.31 o -11 2 1 4.60 20.47 11.80 o -10 2 1 162.43 139.78 11.04 o -9 2 1 476.06 455.16 11.90 o -8 2 1 141.01 147.62 8.79 o -7 2 1 292.60 271.30 12.73 o -6 2 1 1085.76 1225.62 12.27 o -5 2 1 1108.21 1195.70 11.77 o -4 2 1 1505.07 1634.13 13.21 o -3 2 1 2618.13 2741.46 21.34 o -2 2 1 146.99 78.72 3.72 o -1 2 1 732.29 747.45 7.10 o 0 2 1 994.96 1017.86 9.42 o 1 2 1 1577.30 1805.66 15.26 o 2 2 1 2263.38 2318.04 19.43 o 3 2 1 1433.71 1551.29 11.43 o 4 2 1 126.39 118.59 5.59 o 5 2 1 143.45 144.45 5.92 o 6 2 1 235.07 238.19 6.02 o 7 2 1 4.42 5.35 5.99 o 8 2 1 0.00 0.45 6.86 o 9 2 1 275.99 262.73 12.14 o 10 2 1 414.94 394.30 17.01 o 11 2 1 28.25 26.83 15.42 o 12 2 1 213.12 170.16 12.63 o 13 2 1 45.77 37.23 20.07 o 14 2 1 1.67 -21.15 21.15 o 15 2 1 20.04 -6.56 36.05 o 16 2 1 71.85 29.00 41.03 o -16 3 1 1288.76 1225.92 70.01 o -15 3 1 855.56 878.02 46.03 o -14 3 1 681.64 742.68 35.99 o -13 3 1 4942.84 4930.34 98.75 o -12 3 1 5476.85 5483.54 85.55 o -11 3 1 11918.92 12011.21 132.51 o -10 3 1 3334.27 3393.06 48.97 o -9 3 1 1767.77 1794.67 22.92 o -8 3 1 3134.75 3055.17 28.85 o -7 3 1 10469.26 10047.30 66.83 o -6 3 1 24985.15 25564.10 171.81 o -5 3 1 35518.83 35864.61 220.09 o -4 3 1 7760.92 7670.68 55.46 o -3 3 1 247.42 291.94 7.61 o -2 3 1 11418.10 10905.47 86.72 o -1 3 1 22813.50 22423.13 206.92 o 0 3 1 25342.21 26101.52 265.46 o 1 3 1 92785.48 94422.13 1559.83 o 2 3 1 54345.08 57068.57 636.00 o 3 3 1 16151.04 16473.46 149.33 o 4 3 1 35576.80 36201.39 245.47 o 5 3 1 27220.93 26720.18 171.91 o 6 3 1 23493.29 23031.33 145.56 o 7 3 1 16783.48 16869.61 108.77 o 8 3 1 11454.15 11501.75 80.20 o 9 3 1 5041.43 4974.72 48.44 o 10 3 1 15851.58 15828.36 164.03 o 11 3 1 8619.67 8548.67 85.62 o 12 3 1 16112.86 16137.73 315.84 o 13 3 1 7327.69 7290.07 144.63 o 14 3 1 3351.72 3494.27 78.35 o 15 3 1 2340.30 2232.52 94.73 o 16 3 1 4692.39 4987.51 185.15 o -16 4 1 0.28 -28.04 39.85 o -15 4 1 22.49 29.95 25.31 o -14 4 1 173.29 185.30 25.04 o -13 4 1 226.08 231.57 28.55 o -12 4 1 121.37 115.00 15.35 o -11 4 1 5.24 9.34 12.92 o -10 4 1 291.51 264.27 11.28 o -9 4 1 1164.02 1097.94 18.10 o -8 4 1 809.15 755.01 16.23 o -7 4 1 0.09 6.33 6.61 o -6 4 1 576.10 622.99 9.69 o -5 4 1 1063.79 1068.08 15.89 o -4 4 1 291.50 300.52 12.07 o -3 4 1 2.36 4.57 5.87 o -2 4 1 241.29 247.18 9.04 o -1 4 1 797.72 842.95 8.04 o 0 4 1 450.67 473.65 8.56 o 1 4 1 5598.69 5932.34 49.55 o 2 4 1 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