#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012088.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_2012088_Fobs loop_ _publ_author_name 'Otto, Stefanus' _publ_section_title ; trans-Chloro(methyl)bis(tricyclohexylphosphine)platinum(II) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 793 _journal_page_last 795 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.446 _cell_angle_beta 109.639 _cell_angle_gamma 112.649 _cell_length_a 10.6544 _cell_length_b 10.0701 _cell_length_c 10.2620 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.6715 _[local]_cod_data_source_file gg1050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PCy3 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.60 _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, -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 1 0 0 4869.45 5054.12 61.95 o 2 0 0 485.33 548.15 8.69 o 3 0 0 4431.19 4212.27 66.93 o 4 0 0 4044.28 3957.10 75.14 o 5 0 0 3138.37 2903.56 30.99 o 6 0 0 1843.84 1753.41 27.30 o 7 0 0 110.20 132.09 10.61 o 8 0 0 626.13 640.55 18.41 o 9 0 0 1057.07 1076.64 40.95 o 10 0 0 942.38 927.75 26.13 o 11 0 0 300.47 308.57 18.69 o 12 0 0 73.56 102.75 31.11 o -13 1 0 98.27 85.56 39.28 o -12 1 0 77.82 90.33 32.12 o -11 1 0 444.35 457.79 22.35 o -10 1 0 1362.87 1326.73 48.03 o -9 1 0 1328.28 1248.70 45.38 o -8 1 0 1911.43 1966.39 31.30 o -7 1 0 217.89 237.52 12.39 o -6 1 0 2256.23 2154.22 28.26 o -5 1 0 2945.30 2791.31 43.01 o -4 1 0 2482.02 2167.70 18.34 o -3 1 0 299.90 290.55 8.96 o -2 1 0 67.44 90.16 3.14 o -1 1 0 5358.21 5823.32 122.48 o 0 1 0 15322.20 15187.06 259.85 o 1 1 0 3225.12 3642.71 138.72 o 2 1 0 6665.82 6562.52 147.86 o 3 1 0 3076.72 2871.98 47.03 o 4 1 0 2201.62 2057.97 19.84 o 5 1 0 3348.48 3293.56 55.96 o 6 1 0 1609.59 1577.95 24.86 o 7 1 0 909.41 892.43 21.32 o 8 1 0 443.99 452.06 17.96 o 9 1 0 992.00 988.04 54.02 o 10 1 0 686.98 634.30 35.62 o 11 1 0 249.25 195.71 20.56 o 12 1 0 91.05 83.69 29.40 o -14 2 0 165.35 266.24 41.77 o -13 2 0 81.30 59.41 23.33 o -12 2 0 81.72 101.97 16.10 o -11 2 0 520.53 470.70 19.45 o -10 2 0 1448.27 1391.38 43.83 o -9 2 0 1182.06 1201.18 42.93 o -8 2 0 1170.61 1176.49 49.90 o -7 2 0 1664.11 1569.99 40.37 o -6 2 0 3289.39 3128.21 40.34 o -5 2 0 3717.21 3380.83 32.46 o -4 2 0 2464.16 2219.85 28.07 o -3 2 0 751.44 632.69 27.16 o -2 2 0 3985.97 3885.41 34.32 o -1 2 0 15012.39 17025.63 157.63 o 0 2 0 1586.25 1665.66 50.10 o 1 2 0 7971.39 7889.12 45.76 o 2 2 0 3861.95 3864.15 155.72 o 3 2 0 1879.82 1997.24 33.72 o 4 2 0 2322.20 2302.18 22.18 o 5 2 0 1892.85 1957.58 26.98 o 6 2 0 448.11 464.65 15.11 o 7 2 0 371.85 353.45 15.58 o 8 2 0 453.82 478.74 29.48 o 9 2 0 671.98 638.98 24.69 o 10 2 0 365.78 352.73 30.18 o 11 2 0 181.85 189.78 29.48 o -14 3 0 147.88 195.93 40.68 o -13 3 0 59.16 69.44 16.39 o -12 3 0 154.26 143.31 14.51 o -11 3 0 491.19 465.24 25.47 o -10 3 0 1183.01 1127.74 26.24 o -9 3 0 1475.29 1481.96 81.94 o -8 3 0 799.92 846.79 36.34 o -7 3 0 2667.27 2504.91 26.51 o -6 3 0 3563.43 3487.63 50.06 o -5 3 0 3215.35 3049.25 79.41 o -4 3 0 2708.09 2742.32 43.79 o -3 3 0 618.67 581.75 8.90 o -2 3 0 787.52 814.96 13.42 o -1 3 0 6841.82 7324.38 76.96 o 0 3 0 5230.79 5692.37 149.65 o 1 3 0 2667.28 2680.36 53.24 o 2 3 0 2433.33 2474.19 73.35 o 3 3 0 2557.19 2588.79 79.26 o 4 3 0 2505.62 2442.33 43.62 o 5 3 0 1548.40 1667.38 22.26 o 6 3 0 420.04 421.03 16.82 o 7 3 0 309.18 307.51 16.34 o 8 3 0 408.94 415.04 32.20 o 9 3 0 398.94 387.97 32.43 o 10 3 0 220.62 249.52 28.39 o 11 3 0 96.42 112.08 31.35 o -14 4 0 132.86 120.17 38.50 o -13 4 0 63.89 39.83 13.75 o -12 4 0 241.77 240.44 27.92 o -11 4 0 508.71 483.92 20.00 o -10 4 0 791.65 796.57 23.14 o -9 4 0 884.62 953.86 18.24 o -8 4 0 805.80 817.89 15.88 o -7 4 0 2515.19 2483.09 28.74 o -6 4 0 4292.89 4123.51 70.23 o -5 4 0 3821.15 3720.64 61.37 o -4 4 0 1799.83 1626.46 37.13 o -3 4 0 813.98 827.19 17.03 o -2 4 0 4218.49 4557.22 134.09 o -1 4 0 7231.07 7836.35 61.58 o 0 4 0 1465.00 1289.30 33.92 o 1 4 0 1776.05 1743.27 29.01 o 2 4 0 2120.95 2262.56 88.09 o 3 4 0 1841.02 1891.67 24.93 o 4 4 0 1904.10 1888.66 40.06 o 5 4 0 954.89 980.14 18.25 o 6 4 0 108.56 151.09 15.44 o 7 4 0 288.52 297.74 25.36 o 8 4 0 195.73 222.37 23.72 o 9 4 0 255.71 268.03 28.86 o 10 4 0 173.73 182.32 31.73 o 11 4 0 43.55 27.15 37.80 o -14 5 0 139.40 121.34 17.66 o -13 5 0 105.62 108.18 15.65 o -12 5 0 253.82 242.21 26.76 o -11 5 0 697.78 744.47 24.44 o -10 5 0 675.89 688.93 16.69 o -9 5 0 661.55 691.09 19.08 o -8 5 0 662.29 669.37 14.61 o -7 5 0 2075.73 2084.90 54.58 o -6 5 0 3292.82 3350.56 28.71 o -5 5 0 3569.90 3350.47 36.83 o -4 5 0 1307.03 1228.71 28.80 o -3 5 0 1150.94 1141.71 14.00 o -2 5 0 1747.30 1877.03 25.58 o -1 5 0 3396.87 3507.08 54.73 o 0 5 0 1697.10 1601.82 26.91 o 1 5 0 2270.91 2202.75 36.85 o 2 5 0 1090.13 1099.59 18.90 o 3 5 0 1248.19 1231.13 21.58 o 4 5 0 1839.13 1897.07 27.84 o 5 5 0 982.19 1002.06 21.21 o 6 5 0 152.77 156.03 20.15 o 7 5 0 116.65 139.23 23.49 o 8 5 0 128.15 111.15 25.90 o 9 5 0 163.53 135.65 30.33 o 10 5 0 82.08 58.96 35.00 o -14 6 0 142.61 98.99 17.09 o -13 6 0 151.84 114.60 15.15 o -12 6 0 287.32 258.73 17.62 o -11 6 0 661.24 614.70 16.91 o -10 6 0 448.30 421.79 14.39 o -9 6 0 606.84 592.10 14.71 o -8 6 0 491.16 482.82 13.50 o -7 6 0 1803.55 1788.46 21.93 o -6 6 0 2676.10 2742.80 46.37 o -5 6 0 2028.47 2149.15 28.09 o -4 6 0 1285.76 1393.19 26.10 o -3 6 0 1429.29 1572.33 26.58 o -2 6 0 820.43 848.61 13.46 o -1 6 0 1477.73 1400.59 40.44 o 0 6 0 1617.06 1557.74 70.10 o 1 6 0 750.03 738.30 18.84 o 2 6 0 493.66 482.02 12.60 o 3 6 0 994.60 1001.40 29.75 o 4 6 0 1148.87 1223.40 38.27 o 5 6 0 442.99 473.60 30.02 o 6 6 0 287.61 340.91 32.12 o 7 6 0 47.17 86.80 26.68 o 8 6 0 152.75 183.72 34.22 o 9 6 0 134.01 110.53 39.20 o -14 7 0 131.02 107.80 25.05 o -13 7 0 146.84 146.38 18.78 o -12 7 0 332.91 317.74 15.67 o -11 7 0 668.90 711.97 28.42 o -10 7 0 606.50 595.29 15.73 o -9 7 0 295.91 300.81 12.91 o -8 7 0 443.47 430.91 13.32 o -7 7 0 1448.57 1479.14 27.37 o -6 7 0 2352.92 2374.76 37.36 o -5 7 0 2043.70 2094.84 44.38 o -4 7 0 808.56 870.85 22.65 o -3 7 0 207.00 211.51 9.77 o -2 7 0 1531.07 1690.22 33.19 o -1 7 0 940.27 996.32 16.04 o 0 7 0 941.68 937.31 22.36 o 1 7 0 170.54 169.34 9.79 o 2 7 0 110.75 115.34 10.48 o 3 7 0 662.04 649.60 26.60 o 4 7 0 787.32 715.03 52.93 o 5 7 0 190.46 193.67 25.90 o 6 7 0 143.85 147.63 26.83 o 7 7 0 38.01 24.11 28.23 o 8 7 0 98.72 137.28 34.53 o -14 8 0 127.46 110.68 21.16 o -13 8 0 152.45 106.69 19.26 o -12 8 0 229.44 207.15 14.74 o -11 8 0 352.19 354.25 15.57 o -10 8 0 582.49 566.84 26.59 o -9 8 0 182.66 191.42 11.63 o -8 8 0 428.30 446.25 24.76 o -7 8 0 522.53 510.61 13.76 o -6 8 0 1455.06 1508.97 26.35 o -5 8 0 2642.51 2524.44 34.18 o -4 8 0 1031.21 1007.32 16.17 o -3 8 0 367.04 403.98 19.38 o -2 8 0 1300.84 1320.91 27.93 o -1 8 0 874.23 877.35 16.39 o 0 8 0 871.17 875.83 17.33 o 1 8 0 199.82 166.37 19.87 o 2 8 0 66.53 55.22 10.32 o 3 8 0 269.02 220.89 17.99 o 4 8 0 287.71 277.12 26.06 o 5 8 0 127.37 127.56 19.83 o 6 8 0 31.63 35.62 21.78 o 7 8 0 33.80 40.60 24.66 o -14 9 0 128.88 104.46 20.53 o -13 9 0 213.37 230.82 19.71 o -12 9 0 271.02 261.31 15.89 o -11 9 0 278.08 270.81 15.00 o -10 9 0 387.91 378.09 15.55 o -9 9 0 181.34 178.77 16.20 o -8 9 0 207.63 217.06 11.85 o -7 9 0 283.08 287.82 12.38 o -6 9 0 836.38 769.33 25.59 o -5 9 0 547.87 508.85 22.40 o -4 9 0 234.74 269.36 15.34 o -3 9 0 551.32 606.09 30.49 o -2 9 0 560.50 604.48 32.63 o -1 9 0 628.57 659.42 28.70 o 0 9 0 325.92 352.03 25.05 o 1 9 0 125.04 122.97 14.78 o 2 9 0 262.20 266.94 25.36 o 3 9 0 267.31 270.29 23.49 o 4 9 0 147.44 138.99 19.45 o 5 9 0 82.26 40.45 21.55 o 6 9 0 22.49 26.76 26.29 o -13 10 0 121.80 154.39 34.07 o -12 10 0 262.47 238.33 30.14 o -11 10 0 393.37 380.15 22.68 o -10 10 0 262.44 258.96 35.16 o -9 10 0 101.85 86.66 23.14 o -8 10 0 143.59 173.09 25.71 o -7 10 0 614.18 609.57 29.63 o -6 10 0 843.84 817.78 23.47 o -5 10 0 143.57 155.29 12.52 o -4 10 0 159.06 160.29 13.44 o -3 10 0 441.24 429.20 30.37 o -2 10 0 388.79 446.85 26.76 o -1 10 0 330.27 348.53 26.83 o 0 10 0 87.10 102.20 15.32 o 1 10 0 16.42 -17.81 18.28 o 2 10 0 90.64 86.02 16.41 o 3 10 0 135.13 139.15 21.00 o 4 10 0 69.33 54.68 23.26 o 5 10 0 17.38 6.46 25.20 o -12 11 0 241.24 271.45 23.32 o -11 11 0 315.84 335.44 45.00 o -10 11 0 113.99 107.55 25.24 o -9 11 0 62.29 68.71 13.96 o -8 11 0 154.22 154.15 18.36 o -7 11 0 333.52 343.17 33.83 o -6 11 0 280.26 314.45 19.43 o -5 11 0 94.24 106.28 14.12 o -4 11 0 99.18 86.72 16.41 o -3 11 0 195.86 212.65 24.50 o -2 11 0 302.17 321.54 28.31 o -1 11 0 250.43 268.26 23.10 o 0 11 0 63.13 31.35 18.75 o 1 11 0 26.23 21.70 18.67 o 2 11 0 72.50 47.83 24.11 o 3 11 0 104.02 100.10 24.89 o -12 12 0 162.10 167.65 20.88 o -11 12 0 204.32 240.43 20.96 o -10 12 0 88.64 126.74 18.67 o -9 12 0 57.03 65.34 16.44 o -8 12 0 101.69 102.63 16.13 o -7 12 0 287.31 301.02 20.70 o -6 12 0 244.30 260.95 25.43 o -5 12 0 79.86 72.49 17.42 o -4 12 0 21.75 20.15 17.42 o -3 12 0 106.24 107.18 21.23 o -2 12 0 159.48 163.88 19.91 o -1 12 0 116.07 123.90 20.61 o 0 12 0 7.43 26.60 20.46 o 1 12 0 5.86 26.45 22.71 o 2 12 0 33.43 49.08 23.88 o -11 13 0 126.92 109.12 19.13 o -10 13 0 47.69 48.15 36.28 o -9 13 0 22.70 22.62 18.00 o -8 13 0 53.10 92.48 24.03 o -7 13 0 152.62 172.21 24.35 o -6 13 0 82.70 115.58 21.00 o -5 13 0 37.82 18.12 18.20 o -4 13 0 42.98 40.76 20.85 o -3 13 0 89.33 49.47 22.25 o -2 13 0 82.55 111.54 22.48 o -1 13 0 65.18 99.48 25.28 o 0 13 0 21.40 29.17 24.35 o -9 14 0 31.29 -7.16 25.28 o -8 14 0 80.70 92.09 27.07 o -7 14 0 61.28 67.75 25.12 o -6 14 0 16.28 58.18 23.49 o -5 14 0 12.47 24.35 21.86 o -4 14 0 27.73 30.57 26.45 o -3 14 0 24.18 12.13 24.42 o 3 -14 1 32.06 6.38 26.13 o 4 -14 1 8.73 13.38 22.32 o 5 -14 1 16.97 -4.51 24.11 o 6 -14 1 103.68 130.83 24.42 o 7 -14 1 73.81 88.28 24.97 o 8 -14 1 15.05 29.63 25.82 o 10 -14 1 56.24 69.22 40.37 o 0 -13 1 46.81 28.31 23.88 o 1 -13 1 80.56 96.60 23.26 o 2 -13 1 38.98 60.20 23.49 o 3 -13 1 30.63 60.51 20.15 o 4 -13 1 16.79 24.66 20.46 o 5 -13 1 101.78 89.52 23.57 o 6 -13 1 113.72 111.93 21.16 o 7 -13 1 20.82 1.79 19.13 o 8 -13 1 18.66 17.42 17.34 o 9 -13 1 72.01 95.81 18.55 o 10 -13 1 99.09 84.73 19.14 o 11 -13 1 95.41 130.79 21.83 o -2 -12 1 4.43 2.33 24.19 o -1 -12 1 13.59 6.92 21.55 o 0 -12 1 105.88 121.18 21.39 o 1 -12 1 193.01 218.02 26.52 o 2 -12 1 102.67 91.47 20.53 o 3 -12 1 47.70 35.31 17.89 o 4 -12 1 106.99 145.68 18.75 o 5 -12 1 294.41 281.25 27.85 o 6 -12 1 288.04 265.61 19.10 o 7 -12 1 77.83 56.50 15.07 o 8 -12 1 38.13 46.45 26.52 o 9 -12 1 60.86 79.63 16.84 o 10 -12 1 153.17 165.99 28.74 o 11 -12 1 155.19 162.49 37.02 o 12 -12 1 75.92 67.67 26.06 o -4 -11 1 76.52 82.29 26.68 o -3 -11 1 50.37 55.46 22.25 o -2 -11 1 15.76 13.38 20.07 o -1 -11 1 30.52 10.89 19.83 o 0 -11 1 171.37 207.13 23.80 o 1 -11 1 192.97 206.82 25.36 o 2 -11 1 158.17 200.13 23.65 o 3 -11 1 56.42 45.42 15.87 o 4 -11 1 126.65 115.05 12.94 o 5 -11 1 315.01 309.88 19.59 o 6 -11 1 520.95 488.46 21.96 o 7 -11 1 114.65 137.20 15.65 o 8 -11 1 72.10 68.85 14.77 o 9 -11 1 120.10 122.60 16.37 o 10 -11 1 246.20 232.77 26.52 o 11 -11 1 209.62 210.86 20.77 o 12 -11 1 97.44 105.74 19.53 o 13 -11 1 52.69 19.68 26.13 o -5 -10 1 54.96 43.48 23.33 o -4 -10 1 122.66 110.53 20.22 o -3 -10 1 57.68 72.49 20.22 o -2 -10 1 45.44 67.51 19.21 o -1 -10 1 60.04 64.71 16.33 o 0 -10 1 318.49 299.38 24.27 o 1 -10 1 410.19 427.01 27.07 o 2 -10 1 313.01 340.67 17.44 o 3 -10 1 141.47 166.52 12.31 o 4 -10 1 352.45 398.90 18.08 o 5 -10 1 880.05 870.99 38.27 o 6 -10 1 625.05 640.29 20.65 o 7 -10 1 200.53 196.92 15.17 o 8 -10 1 190.41 176.91 14.32 o 9 -10 1 159.61 154.53 13.98 o 10 -10 1 286.62 288.32 29.13 o 11 -10 1 229.33 231.43 20.86 o 12 -10 1 98.79 103.78 24.62 o 13 -10 1 105.52 85.40 24.27 o -7 -9 1 20.33 -8.87 25.43 o -6 -9 1 50.35 67.05 22.32 o -5 -9 1 145.15 162.56 21.62 o -4 -9 1 203.50 181.62 23.72 o -3 -9 1 141.85 146.07 18.36 o -2 -9 1 115.31 102.59 16.02 o -1 -9 1 185.42 212.88 20.61 o 0 -9 1 287.11 305.68 22.63 o 1 -9 1 296.80 334.09 19.25 o 2 -9 1 298.84 335.91 15.49 o 3 -9 1 207.70 211.34 23.57 o 4 -9 1 518.67 510.22 17.64 o 5 -9 1 952.52 987.56 23.54 o 6 -9 1 460.08 487.48 18.41 o 7 -9 1 587.35 570.82 20.75 o 8 -9 1 477.69 492.79 21.25 o 9 -9 1 224.87 160.64 31.81 o 10 -9 1 405.56 379.38 21.41 o 11 -9 1 277.31 275.18 21.38 o 12 -9 1 137.26 137.59 17.98 o 13 -9 1 169.39 142.82 20.35 o -8 -8 1 22.94 25.28 25.98 o -7 -8 1 25.41 25.98 22.71 o -6 -8 1 130.23 114.41 20.85 o -5 -8 1 240.84 262.59 26.06 o -4 -8 1 282.91 298.99 22.56 o -3 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