#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/77/2227716.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227716_Fobs loop_ _publ_author_name 'Lee, Gene-Hsiang' 'Wang, Hsiao-Fen' 'Yih, Kuang-Hway' _publ_section_title ; trans-Bromido(pyrimidinyl-\kC^2^)bis(triphenylphosphane-\kP)palladium(II) ; _journal_coeditor_code JH2211 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1345 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.257 _cell_angle_beta 117.044 _cell_angle_gamma 105.580 _cell_length_a 12.1051 _cell_length_b 12.7791 _cell_length_c 12.8987 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file jh2211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ic14162 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.19 _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 6695.41 5875.73 167.06 o 2 0 0 73.39 97.41 5.97 o 3 0 0 20962.39 21229.91 314.87 o 4 0 0 29140.79 29003.43 339.62 o 5 0 0 3611.72 3242.30 44.72 o 6 0 0 1093.01 1149.46 27.98 o 7 0 0 306.68 339.41 11.87 o 8 0 0 166.84 180.33 11.93 o 9 0 0 4951.80 4947.16 97.40 o 10 0 0 1439.46 1370.29 46.64 o 11 0 0 23.39 6.59 10.57 o 12 0 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0 7.04 22.13 6.51 o 3 3 0 312.00 301.80 9.83 o 4 3 0 11275.24 11618.24 141.96 o 5 3 0 11989.79 12020.62 147.98 o 6 3 0 1105.62 1030.54 45.42 o 7 3 0 2227.84 2204.39 53.47 o 8 3 0 3231.87 3218.98 76.58 o 9 3 0 2533.57 2458.73 78.56 o 10 3 0 1403.40 1284.54 63.77 o 11 3 0 81.00 83.70 16.65 o 12 3 0 139.86 155.74 21.65 o -13 4 0 417.76 435.77 23.33 o -12 4 0 69.31 54.81 10.94 o -11 4 0 0.26 9.71 7.22 o -10 4 0 215.61 207.00 14.64 o -9 4 0 438.07 455.33 24.10 o -8 4 0 1381.59 1336.07 25.34 o -7 4 0 440.74 424.85 11.92 o -6 4 0 3563.76 3510.00 49.33 o -5 4 0 5936.22 6031.40 77.40 o -4 4 0 1649.87 1811.49 30.39 o -3 4 0 5140.59 5427.96 78.41 o -2 4 0 1559.01 1491.78 26.99 o -1 4 0 11432.31 11257.33 134.82 o 0 4 0 2900.23 2998.71 46.00 o 1 4 0 608.74 649.18 13.82 o 2 4 0 3495.08 3440.31 46.17 o 3 4 0 13377.10 13519.54 163.53 o 4 4 0 6950.05 6942.19 89.00 o 5 4 0 228.70 235.32 10.39 o 6 4 0 594.64 558.88 14.46 o 7 4 0 2519.56 2451.53 71.33 o 8 4 0 1354.13 1289.55 43.43 o 9 4 0 430.30 380.61 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133.06 147.00 10.92 o 3 7 0 226.85 184.57 11.92 o 4 7 0 390.26 356.72 15.88 o 5 7 0 305.09 312.04 20.43 o 6 7 0 561.56 558.58 22.65 o 7 7 0 37.45 42.40 9.07 o 8 7 0 1601.59 1549.53 52.70 o 9 7 0 658.52 679.73 36.53 o 10 7 0 155.93 167.23 22.30 o -13 8 0 370.48 372.31 30.31 o -12 8 0 1713.09 1654.28 56.98 o -11 8 0 68.05 101.28 17.38 o -10 8 0 30.26 18.59 11.04 o -9 8 0 713.65 660.74 54.06 o -8 8 0 596.81 614.59 21.44 o -7 8 0 8.65 17.43 5.95 o -6 8 0 827.85 794.95 28.94 o -5 8 0 672.91 666.57 20.69 o -4 8 0 232.33 248.88 12.57 o -3 8 0 252.30 296.00 24.87 o -2 8 0 1353.70 1291.03 26.39 o -1 8 0 7.58 25.31 4.28 o 0 8 0 571.67 576.75 15.67 o 1 8 0 15.03 19.26 4.06 o 2 8 0 240.46 234.01 9.45 o 3 8 0 1619.27 1524.53 35.97 o 4 8 0 395.91 362.47 23.72 o 5 8 0 989.96 971.37 29.26 o 6 8 0 1610.83 1506.57 60.14 o 7 8 0 341.42 348.89 19.68 o 8 8 0 119.39 127.10 18.21 o 9 8 0 2047.36 2033.32 66.28 o -13 9 0 19.14 13.70 13.05 o -12 9 0 1363.90 1323.28 52.37 o -11 9 0 73.52 86.41 15.98 o -10 9 0 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14 0 805.19 737.73 36.21 o -3 14 0 2609.64 2514.49 75.39 o -2 14 0 468.01 420.13 42.45 o -1 14 0 604.76 591.59 34.28 o 0 14 0 719.70 644.25 35.64 o 1 14 0 1953.56 1950.01 65.68 o 2 14 0 638.53 714.81 37.76 o 3 14 0 96.24 119.04 24.92 o -9 15 0 195.33 210.60 19.61 o -8 15 0 228.77 223.94 20.11 o -7 15 0 650.06 674.95 29.67 o -6 15 0 1042.89 1023.49 36.13 o -5 15 0 308.62 308.19 27.40 o -4 15 0 258.91 285.80 26.58 o -3 15 0 116.15 96.65 17.15 o -2 15 0 1742.16 1778.20 62.56 o -1 15 0 987.24 948.97 44.50 o 0 15 0 913.44 889.94 43.28 o 1 15 0 35.64 31.04 14.04 o -7 16 0 1538.81 1570.99 47.68 o -6 16 0 1027.26 990.39 45.54 o -5 16 0 3.87 1.59 9.54 o -4 16 0 230.61 239.62 41.60 o -3 16 0 2177.60 2168.14 72.11 o -2 16 0 768.69 780.07 42.02 o -1 16 0 293.73 318.35 42.02 o 1 -16 1 1000.76 1006.99 47.63 o 2 -16 1 639.81 626.84 47.30 o 3 -16 1 64.59 66.35 25.97 o 4 -16 1 934.30 864.08 42.55 o 5 -16 1 807.09 822.16 41.60 o 6 -16 1 241.67 258.14 28.25 o 7 -16 1 63.18 83.88 13.47 o -2 -15 1 671.80 743.43 44.13 o -1 -15 1 1696.54 1803.98 64.65 o 0 -15 1 148.68 178.47 22.77 o 1 -15 1 62.01 46.54 14.25 o 2 -15 1 607.62 579.93 34.98 o 3 -15 1 3338.68 3428.10 93.92 o 4 -15 1 2053.62 1905.36 63.75 o 5 -15 1 197.90 204.28 18.96 o 6 -15 1 82.78 80.93 12.38 o 7 -15 1 1972.62 1955.09 65.24 o 8 -15 1 1790.32 1848.47 51.87 o 9 -15 1 134.97 117.49 22.58 o -3 -14 1 2258.35 2330.78 74.46 o -2 -14 1 2454.09 2494.38 76.71 o -1 -14 1 418.64 412.74 31.16 o 0 -14 1 50.26 55.52 14.46 o 1 -14 1 1351.77 1211.48 48.68 o 2 -14 1 3129.08 3124.50 86.01 o 3 -14 1 695.58 668.63 46.46 o 4 -14 1 99.47 104.60 13.96 o 5 -14 1 0.20 7.84 7.80 o 6 -14 1 324.46 316.93 26.23 o 7 -14 1 697.37 697.77 37.52 o 8 -14 1 16.34 27.62 9.68 o 9 -14 1 52.39 69.89 11.66 o 10 -14 1 110.93 94.86 20.12 o -5 -13 1 204.19 184.44 22.53 o -4 -13 1 907.98 957.23 43.23 o -3 -13 1 737.57 656.87 35.50 o -2 -13 1 285.27 261.95 25.25 o -1 -13 1 485.29 445.70 30.16 o 0 -13 1 119.33 124.11 27.87 o 1 -13 1 145.41 167.49 26.82 o 2 -13 1 604.19 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