#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:16:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180775 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010663.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_2010663_Fobs loop_ _publ_author_name 'Abu-Surrah, Adnan S.' 'Klinga, Martti' 'Repo, Timo' 'Leskel\"a, Markku' 'Debaerdemaeker, Tony' 'Rieger, Bernhard' _publ_section_title ; Inhibition of a palladium(II) catalyst upon formation of a di-\m-chloro complex: di-\m-chloro-bis[1,2-bis(diphenylphosphino)ethane-P,P']dipalladium(II) bis(tetrafluoroborate) bis(deuterochloroform) solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e44 _journal_page_last e45 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.432 _cell_angle_beta 109.881 _cell_angle_gamma 95.870 _cell_length_a 10.8680 _cell_length_b 12.5889 _cell_length_c 13.8349 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8120 _cod_data_source_file qa0208Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ABU126 STOE IPDS P-1 +20' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.02 _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 2 0 0 33.73 31.70 25.35 o 3 0 0 2363.69 1976.04 47.57 o 4 0 0 758.29 856.94 31.74 o 5 0 0 2344.40 2017.63 56.51 o 6 0 0 7002.12 6874.69 95.03 o 7 0 0 5169.24 5624.79 146.26 o 8 0 0 1902.03 1980.20 49.74 o 9 0 0 658.66 624.54 39.97 o 10 0 0 158.39 156.53 47.56 o -12 1 0 73.08 38.22 66.62 o -11 1 0 11.18 11.16 37.71 o -10 1 0 32.51 27.92 24.51 o -9 1 0 401.91 431.99 28.52 o -8 1 0 1731.26 1752.03 32.52 o -7 1 0 6283.19 6433.55 198.62 o -6 1 0 4833.77 4939.99 111.02 o -5 1 0 1389.98 1639.90 37.04 o -4 1 0 1557.72 1899.60 38.94 o -3 1 0 2581.80 2623.82 49.73 o -2 1 0 4187.55 4035.05 97.00 o -1 1 0 17208.26 15125.85 337.85 o 1 1 0 5450.69 4477.04 270.88 o 4 1 0 2049.64 1551.88 109.74 o 5 1 0 318.77 340.54 36.50 o 6 1 0 1992.20 2248.25 95.24 o 7 1 0 2801.10 2469.14 136.20 o -12 2 0 151.74 110.87 43.82 o -11 2 0 64.15 49.94 29.42 o -10 2 0 60.61 69.55 23.33 o -9 2 0 245.11 288.38 24.22 o -8 2 0 1652.21 1700.26 29.41 o -7 2 0 3087.76 3431.80 73.41 o -6 2 0 2546.34 2478.11 51.91 o -5 2 0 3430.88 3513.88 61.49 o -4 2 0 1481.29 1534.53 30.03 o -3 2 0 352.60 234.85 22.93 o -2 2 0 6209.45 5969.61 89.82 o -1 2 0 1464.45 1339.35 34.19 o 0 2 0 14041.77 12613.32 96.49 o 1 2 0 15173.59 18447.52 192.20 o 2 2 0 4634.58 4727.12 147.97 o -12 3 0 247.05 238.00 34.76 o -11 3 0 8.20 6.96 26.48 o -10 3 0 161.07 148.57 21.14 o -9 3 0 205.39 208.50 22.55 o -8 3 0 788.18 837.84 21.26 o -7 3 0 1389.67 1355.94 26.29 o -6 3 0 3676.68 3527.70 79.20 o -5 3 0 1776.80 1744.23 32.13 o -4 3 0 5222.47 5099.39 98.04 o -3 3 0 128.16 120.38 21.62 o -1 3 0 1268.34 1388.59 32.68 o 1 3 0 5730.69 6647.35 64.84 o 2 3 0 373.12 384.16 27.10 o 3 3 0 245.72 134.46 66.98 o -12 4 0 141.84 132.17 33.02 o -11 4 0 107.47 92.58 27.10 o -10 4 0 271.38 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13.02 o -7 6 0 1.00 -15.15 18.84 o -6 6 0 349.00 403.02 17.74 o -5 6 0 12.92 -2.02 14.90 o -4 6 0 116.89 89.44 13.10 o -3 6 0 67.17 103.09 15.92 o -2 6 0 2450.34 2771.70 45.47 o -1 6 0 539.16 562.36 15.72 o 0 6 0 7.92 7.80 12.53 o 1 6 0 2861.35 3082.35 34.18 o 2 6 0 336.43 336.78 21.79 o 3 6 0 432.55 477.56 24.62 o 4 6 0 3.60 8.79 27.48 o -12 7 0 23.10 21.95 31.86 o -11 7 0 4.89 14.86 20.05 o -10 7 0 0.03 3.20 20.09 o -9 7 0 0.64 -8.38 15.58 o -8 7 0 24.43 21.49 14.21 o -7 7 0 117.98 119.40 13.67 o -6 7 0 1038.12 986.40 20.34 o -5 7 0 263.02 241.24 16.94 o -4 7 0 0.89 10.61 15.43 o -3 7 0 89.67 102.93 13.45 o -2 7 0 31.82 33.60 15.28 o -1 7 0 546.29 676.65 16.71 o 0 7 0 486.41 527.07 20.35 o 1 7 0 23.75 105.30 19.59 o 2 7 0 589.20 606.66 23.49 o 3 7 0 653.74 671.00 24.90 o 4 7 0 117.28 95.19 23.28 o -11 8 0 24.16 29.25 18.90 o -10 8 0 70.60 86.28 26.61 o -9 8 0 280.64 265.57 21.64 o -8 8 0 673.58 647.33 21.41 o -7 8 0 175.87 159.53 13.96 o -6 8 0 119.90 122.80 13.84 o -5 8 0 410.84 438.63 23.24 o -4 8 0 859.17 843.78 20.65 o -3 8 0 1332.84 1330.82 22.98 o -2 8 0 207.45 250.72 14.98 o -1 8 0 956.74 780.23 18.32 o 0 8 0 372.44 321.55 18.94 o 1 8 0 393.94 457.10 21.83 o 2 8 0 547.11 556.37 22.80 o 3 8 0 216.81 266.03 21.77 o 4 8 0 429.69 473.88 29.09 o -11 9 0 54.12 58.52 26.31 o -10 9 0 19.13 23.81 26.82 o -9 9 0 254.66 261.50 22.43 o -8 9 0 884.12 855.54 32.54 o -7 9 0 820.34 849.31 22.25 o -6 9 0 634.12 590.13 24.24 o -5 9 0 393.56 336.57 16.83 o -4 9 0 597.82 571.39 18.03 o -3 9 0 855.61 802.93 17.71 o -2 9 0 1099.30 957.23 37.58 o -1 9 0 879.30 1000.57 21.14 o 0 9 0 1687.02 1890.87 25.59 o 1 9 0 338.98 299.45 20.27 o 2 9 0 451.99 525.13 25.69 o 3 9 0 272.35 272.20 25.22 o 4 9 0 337.03 309.05 29.93 o 5 9 0 276.69 239.86 70.56 o -11 10 0 63.41 52.27 33.15 o -10 10 0 235.63 218.26 21.79 o -9 10 0 668.55 690.35 29.64 o -8 10 0 684.13 705.24 35.51 o -7 10 0 443.74 442.32 19.88 o -6 10 0 106.94 98.60 17.21 o -5 10 0 607.94 625.46 21.31 o -4 10 0 781.82 838.90 21.17 o -3 10 0 1269.45 1315.70 29.24 o -2 10 0 2170.21 2207.66 59.27 o -1 10 0 1547.80 1512.56 32.82 o 0 10 0 970.93 888.46 23.41 o 1 10 0 213.78 234.78 19.66 o 2 10 0 306.70 326.21 24.33 o 3 10 0 195.91 174.15 27.16 o 4 10 0 205.79 243.39 37.15 o 5 10 0 403.17 332.31 73.84 o -10 11 0 232.76 183.41 25.22 o -9 11 0 661.25 673.87 33.72 o -8 11 0 1315.75 1320.31 37.42 o -7 11 0 613.41 648.55 23.06 o -6 11 0 71.96 97.73 15.96 o -5 11 0 168.89 170.31 22.71 o -4 11 0 253.78 486.55 39.25 o -3 11 0 631.78 613.60 24.62 o -2 11 0 1964.33 1921.87 24.71 o -1 11 0 2094.19 2327.64 31.92 o 0 11 0 835.15 822.32 51.23 o 1 11 0 334.70 320.73 24.43 o 2 11 0 316.88 313.59 23.90 o 3 11 0 46.99 56.83 28.18 o 4 11 0 111.07 112.46 39.85 o -9 12 0 719.96 647.76 29.05 o -8 12 0 1208.26 1146.06 40.63 o -7 12 0 635.05 625.77 23.44 o -6 12 0 161.33 160.49 22.34 o -5 12 0 7.17 3.09 18.42 o -4 12 0 98.11 93.38 26.68 o -3 12 0 328.12 376.65 27.21 o -2 12 0 1400.23 1424.53 42.57 o -1 12 0 1312.41 1239.31 27.84 o 0 12 0 751.06 718.18 27.61 o 1 12 0 363.74 386.79 24.14 o 2 12 0 127.62 108.94 32.82 o 3 12 0 19.86 14.35 32.16 o -7 13 0 797.52 686.48 26.00 o -6 13 0 255.98 258.39 31.61 o -5 13 0 17.06 5.34 26.61 o -4 13 0 0.80 16.89 19.85 o -3 13 0 210.08 192.95 27.67 o -2 13 0 456.91 434.60 28.68 o -1 13 0 814.07 751.18 26.11 o 0 13 0 586.77 583.03 56.34 o 1 13 0 245.48 246.06 33.57 o -4 14 0 81.91 86.66 24.31 o -3 14 0 76.01 200.38 46.18 o 1 -14 1 7.62 -13.07 32.09 o 2 -14 1 0.47 -4.13 24.20 o 3 -14 1 152.52 167.33 26.79 o 4 -14 1 157.01 191.58 32.52 o 5 -14 1 27.17 44.78 22.40 o 6 -14 1 3.85 -0.43 32.17 o -2 -13 1 5.88 -6.93 32.10 o -1 -13 1 29.75 35.65 28.76 o 0 -13 1 103.06 88.43 19.58 o 1 -13 1 18.47 10.97 26.74 o 2 -13 1 46.77 45.21 21.88 o 3 -13 1 168.51 180.85 19.45 o 4 -13 1 99.84 64.29 19.33 o 5 -13 1 56.42 23.81 22.72 o 6 -13 1 110.34 133.57 22.01 o 7 -13 1 308.69 306.17 24.04 o 8 -13 1 97.04 95.03 23.30 o -4 -12 1 178.09 186.31 47.69 o -3 -12 1 103.27 109.70 29.29 o -2 -12 1 71.00 80.60 27.07 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1 -8 1 5170.58 6032.46 57.23 o 2 -8 1 5241.31 5498.65 91.37 o 3 -8 1 6554.20 6811.33 40.02 o 4 -8 1 1125.20 1144.51 23.59 o 5 -8 1 118.79 98.77 15.69 o 6 -8 1 1.54 -3.98 18.26 o 7 -8 1 581.59 569.92 18.49 o 8 -8 1 1894.05 1887.27 36.56 o 9 -8 1 1890.91 1941.32 33.64 o 10 -8 1 676.68 683.02 22.29 o 11 -8 1 148.25 121.86 23.92 o -5 -7 1 1710.61 1165.55 131.62 o -4 -7 1 2540.93 2546.33 52.65 o -3 -7 1 1451.84 1513.17 30.28 o -2 -7 1 58.45 63.98 19.25 o -1 -7 1 74.39 55.01 19.23 o 0 -7 1 1243.20 1412.47 23.79 o 1 -7 1 2811.92 2564.29 36.20 o 2 -7 1 4763.39 4508.46 70.34 o 3 -7 1 3188.29 3333.20 59.61 o 4 -7 1 4287.12 4548.98 74.17 o 5 -7 1 844.52 874.66 22.41 o 6 -7 1 1075.42 1128.39 20.34 o 7 -7 1 977.97 951.49 20.10 o 8 -7 1 177.26 202.60 20.96 o 9 -7 1 507.03 558.06 21.24 o 10 -7 1 600.54 590.33 26.84 o 11 -7 1 273.33 258.00 25.26 o 12 -7 1 58.76 107.73 64.00 o -4 -6 1 605.05 581.26 35.84 o -3 -6 1 892.59 1021.65 29.01 o -2 -6 1 324.76 269.74 16.80 o -1 -6 1 436.34 397.53 18.79 o 0 -6 1 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2720.42 2870.16 35.80 o 2 -4 1 2455.16 2570.90 33.90 o 3 -4 1 128.58 216.31 18.52 o 4 -4 1 3.01 4.92 11.30 o 5 -4 1 207.52 191.12 17.01 o 6 -4 1 1.03 0.27 15.31 o 7 -4 1 229.93 226.56 18.20 o 8 -4 1 694.93 700.10 22.86 o 9 -4 1 1.20 1.97 22.32 o 10 -4 1 3.62 25.35 22.02 o 11 -4 1 54.50 54.06 27.11 o 12 -4 1 24.87 33.49 32.20 o -3 -3 1 1987.57 2118.30 64.58 o -2 -3 1 751.81 633.87 30.28 o -1 -3 1 737.53 582.84 28.82 o 0 -3 1 80.96 62.06 22.22 o 1 -3 1 6118.41 7010.99 73.99 o 2 -3 1 10678.96 10872.10 65.00 o 3 -3 1 883.91 639.75 20.18 o 4 -3 1 3.60 8.46 11.29 o 5 -3 1 29.28 49.68 13.00 o 6 -3 1 28.76 32.90 15.31 o 7 -3 1 3.68 -6.81 18.75 o 8 -3 1 3.69 -4.65 15.47 o 9 -3 1 190.75 204.90 23.62 o 10 -3 1 13.79 27.67 22.05 o 11 -3 1 46.27 42.72 26.77 o 12 -3 1 92.13 81.67 42.34 o -4 -2 1 1845.46 1954.54 182.17 o -2 -2 1 8245.25 8534.55 141.23 o -1 -2 1 931.77 788.77 34.80 o 0 -2 1 17.87 26.63 25.51 o 2 -2 1 3453.28 3651.27 78.58 o 3 -2 1 2059.23 1741.03 32.36 o 4 -2 1 318.54 339.68 20.52 o 5 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