#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214355.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_2214355_Fobs loop_ _publ_author_name 'Olsson, Daniel' 'Janse van Rensburg, J. Marthinus' 'Wendt, Ola F.' _publ_section_title ; cis-[2,6-Bis(di-tert-butylphosphinomethyl)cyclohexyl-\k^3^P,C^1^,P']bromidopalladium(II) ; _journal_coeditor_code NG2286 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1969 _journal_volume 63 _journal_year 2007 _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 97.846 _cell_angle_gamma 90.000 _cell_length_a 11.4392 _cell_length_b 15.7757 _cell_length_c 15.6508 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file ng2286Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7ISDO12 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.50 _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 66.59 86.85 19.20 o 3 0 0 1805.38 1786.72 64.63 o 4 0 0 12335.11 13980.74 199.75 o 5 0 0 14541.94 15221.92 179.60 o 6 0 0 313.31 184.37 48.27 o 7 0 0 581.49 604.97 62.24 o 8 0 0 6.18 31.81 30.28 o 9 0 0 14.61 23.18 77.05 o 10 0 0 70.93 81.88 93.11 o 11 0 0 3090.65 3240.22 402.36 o 12 0 0 3907.31 4563.68 188.48 o 1 1 0 33874.09 0.68 49.74 o 2 1 0 67.47 60.20 15.11 o 3 1 0 30861.56 33184.96 273.99 o 4 1 0 16151.27 16554.87 196.18 o 5 1 0 3463.18 4039.49 69.39 o 6 1 0 4637.44 4720.71 82.43 o 7 1 0 1649.25 1784.08 63.29 o 8 1 0 92.22 50.10 39.15 o 9 1 0 581.76 542.24 54.26 o 10 1 0 4413.89 4901.92 197.05 o 11 1 0 2463.07 2632.21 103.89 o 12 1 0 7.97 37.95 89.59 o 13 1 0 32.60 34.92 122.96 o 0 2 0 77771.89 85661.30 1228.70 o 1 2 0 20833.16 22630.43 151.54 o 2 2 0 11022.66 12578.83 88.59 o 3 2 0 665.17 548.50 28.31 o 4 2 0 2387.25 2241.25 53.69 o 5 2 0 1097.11 1023.51 48.81 o 6 2 0 196.42 165.27 30.23 o 7 2 0 2.33 -25.06 43.82 o 8 2 0 69.13 78.22 42.73 o 9 2 0 402.97 409.07 50.66 o 10 2 0 54.80 48.92 51.75 o 11 2 0 3082.46 3209.51 107.59 o 12 2 0 2213.58 2463.27 387.71 o 13 2 0 441.70 341.96 110.91 o 1 3 0 95.09 54.10 18.61 o 2 3 0 10050.26 9974.67 72.63 o 3 3 0 2248.53 2400.14 41.95 o 4 3 0 6264.13 6866.89 84.02 o 5 3 0 8.32 28.86 29.39 o 6 3 0 492.56 415.40 37.97 o 7 3 0 227.32 243.33 38.38 o 8 3 0 965.62 868.40 54.00 o 9 3 0 388.40 417.00 53.75 o 10 3 0 1055.79 1039.96 69.48 o 11 3 0 263.44 217.94 78.32 o 12 3 0 22.70 46.08 89.55 o 13 3 0 2.47 48.96 82.78 o 14 3 0 140.57 243.79 149.33 o 0 4 0 378.66 444.38 36.60 o 1 4 0 774.24 724.90 26.89 o 2 4 0 239.12 175.01 18.63 o 3 4 0 1800.68 1777.13 31.95 o 4 4 0 444.53 362.24 30.18 o 5 4 0 1808.55 1816.35 54.74 o 6 4 0 123.21 119.43 34.52 o 7 4 0 789.26 756.82 47.49 o 8 4 0 1313.99 1193.10 60.42 o 9 4 0 701.80 768.64 59.44 o 10 4 0 4.01 16.78 61.72 o 11 4 0 52.49 10.83 79.27 o 12 4 0 43.08 7.14 84.71 o 13 4 0 38.91 -10.49 120.77 o 14 4 0 0.62 -1.82 78.40 o 1 5 0 4591.50 4665.89 62.99 o 2 5 0 284.39 321.31 24.84 o 3 5 0 661.50 593.93 28.33 o 4 5 0 17.70 46.67 17.44 o 5 5 0 15.10 43.20 25.04 o 6 5 0 677.09 689.30 45.67 o 7 5 0 242.91 235.09 38.27 o 8 5 0 102.02 80.36 37.27 o 9 5 0 337.10 347.45 50.46 o 10 5 0 360.48 223.40 65.98 o 11 5 0 241.93 170.39 103.99 o 12 5 0 3.24 2.96 84.94 o 13 5 0 0.85 -18.26 120.21 o 14 5 0 15.50 30.93 114.06 o 0 6 0 49842.25 52559.48 1156.15 o 1 6 0 18435.91 19515.20 187.79 o 2 6 0 2935.09 2919.86 109.07 o 3 6 0 1464.31 1684.40 39.83 o 4 6 0 4190.33 4196.09 139.60 o 5 6 0 3845.83 3852.46 93.06 o 6 6 0 680.77 667.63 44.94 o 7 6 0 971.43 870.05 53.12 o 8 6 0 225.39 207.34 40.70 o 9 6 0 38.35 -7.06 32.79 o 10 6 0 413.76 416.05 104.31 o 11 6 0 1261.27 1548.68 147.01 o 12 6 0 609.72 622.88 125.18 o 13 6 0 273.14 341.73 134.35 o 14 6 0 45.87 -7.24 128.65 o 1 7 0 17769.36 18358.10 145.71 o 2 7 0 8294.17 8972.66 100.86 o 3 7 0 7705.01 7800.94 93.09 o 4 7 0 5642.49 5901.16 128.51 o 5 7 0 1190.06 1239.26 58.07 o 6 7 0 3903.97 3963.42 84.40 o 7 7 0 142.86 123.68 39.95 o 8 7 0 84.42 46.38 47.34 o 9 7 0 989.05 788.90 79.92 o 10 7 0 2712.17 2676.18 376.95 o 11 7 0 1207.54 1139.96 141.99 o 12 7 0 5.02 32.84 105.23 o 13 7 0 75.63 98.32 107.49 o 14 7 0 102.44 122.43 135.88 o 0 8 0 42076.92 43361.97 464.41 o 1 8 0 23030.04 24359.28 158.92 o 2 8 0 2273.64 2075.97 58.37 o 3 8 0 1084.69 1168.50 46.73 o 4 8 0 1584.03 1404.14 76.32 o 5 8 0 8849.08 9119.70 202.30 o 6 8 0 1070.76 954.08 54.73 o 7 8 0 183.34 117.51 68.57 o 8 8 0 77.33 73.28 56.32 o 9 8 0 199.51 153.73 89.96 o 10 8 0 17.07 -3.10 50.05 o 11 8 0 1816.42 1836.69 165.54 o 12 8 0 1689.12 1928.58 178.56 o 13 8 0 607.79 645.15 119.61 o 1 9 0 8871.54 9497.81 160.70 o 2 9 0 15182.31 16373.18 215.42 o 3 9 0 10064.30 10622.44 129.73 o 4 9 0 4302.72 4005.10 103.23 o 5 9 0 47.81 50.68 46.65 o 6 9 0 3311.20 3177.24 85.05 o 7 9 0 429.56 359.10 61.16 o 8 9 0 75.40 27.52 36.99 o 9 9 0 243.58 266.45 91.20 o 10 9 0 2616.09 2746.30 145.56 o 11 9 0 1188.22 1155.09 123.67 o 12 9 0 16.43 52.54 81.53 o 13 9 0 167.41 152.78 105.02 o 0 10 0 15955.58 17139.69 214.11 o 1 10 0 7541.79 7462.79 103.03 o 2 10 0 709.07 628.97 44.12 o 3 10 0 269.99 339.84 41.48 o 4 10 0 1944.45 2166.81 105.22 o 5 10 0 1396.90 1248.37 86.43 o 6 10 0 171.83 92.04 52.14 o 7 10 0 1648.02 1608.38 131.26 o 8 10 0 791.05 703.80 118.03 o 9 10 0 643.27 587.72 126.32 o 10 10 0 114.84 63.76 87.93 o 11 10 0 780.86 759.75 120.01 o 12 10 0 784.92 869.76 125.46 o 13 10 0 367.44 329.61 139.40 o 1 11 0 3417.58 3656.93 81.00 o 2 11 0 3926.91 4113.40 115.20 o 3 11 0 4126.43 4840.64 146.03 o 4 11 0 559.28 524.87 73.92 o 5 11 0 169.72 158.16 64.96 o 6 11 0 198.49 270.40 62.68 o 7 11 0 7.24 -6.68 55.34 o 8 11 0 105.63 4.25 38.04 o 9 11 0 298.64 160.12 103.42 o 10 11 0 673.12 652.71 111.74 o 11 11 0 184.39 227.93 118.21 o 12 11 0 8.10 94.39 161.16 o 0 12 0 250.27 183.78 56.95 o 1 12 0 72.85 61.19 31.08 o 2 12 0 131.47 111.03 40.35 o 3 12 0 268.43 265.19 42.97 o 4 12 0 342.10 365.65 71.11 o 5 12 0 29.19 78.03 54.65 o 6 12 0 60.68 18.06 38.39 o 7 12 0 484.30 601.49 113.94 o 8 12 0 941.12 902.65 215.70 o 9 12 0 534.99 595.42 136.72 o 10 12 0 193.62 286.83 103.70 o 11 12 0 6.70 -10.15 80.79 o 12 12 0 59.37 3.66 42.42 o 1 13 0 120.41 63.74 50.78 o 2 13 0 106.69 90.66 43.00 o 3 13 0 131.67 90.19 56.37 o 4 13 0 13.54 -4.29 32.64 o 5 13 0 14.23 22.61 26.22 o 6 13 0 10.75 20.56 48.38 o 7 13 0 5.96 -31.78 75.71 o 8 13 0 88.27 55.04 154.83 o 9 13 0 0.27 16.18 91.55 o 10 13 0 7.98 -10.32 25.13 o 11 13 0 24.66 43.32 58.21 o 0 14 0 3529.73 3697.85 137.68 o 1 14 0 1995.36 2219.02 80.78 o 2 14 0 156.93 160.25 58.63 o 3 14 0 30.59 26.30 97.22 o 4 14 0 115.00 63.35 51.56 o 5 14 0 263.43 246.99 71.40 o 6 14 0 49.74 77.52 79.84 o 7 14 0 28.36 108.55 118.77 o 8 14 0 70.68 155.33 112.72 o 9 14 0 17.10 33.27 438.24 o 10 14 0 20.42 100.93 164.12 o 11 14 0 49.67 98.00 136.88 o 1 15 0 1352.45 1381.16 90.73 o 2 15 0 1333.97 1350.13 93.10 o 3 15 0 991.32 1093.98 93.69 o 4 15 0 1024.35 1137.54 84.72 o 5 15 0 58.16 45.72 62.83 o 6 15 0 349.90 271.02 92.43 o 7 15 0 30.72 -3.14 35.18 o 8 15 0 0.94 -65.72 69.84 o 9 15 0 0.63 -109.00 131.99 o 10 15 0 128.89 107.72 125.18 o 0 16 0 3317.83 3720.02 231.83 o 1 16 0 1429.72 1596.32 100.10 o 2 16 0 19.75 57.42 40.95 o 3 16 0 68.87 71.13 94.05 o 4 16 0 807.37 823.72 84.07 o 5 16 0 1050.44 1059.23 116.50 o 6 16 0 2.95 -53.27 85.77 o 7 16 0 228.99 159.42 97.83 o 8 16 0 76.00 3.55 11.20 o 9 16 0 259.30 128.71 131.14 o 1 17 0 1682.86 1729.13 165.52 o 2 17 0 1526.98 1514.25 109.23 o 3 17 0 1440.71 1451.75 97.79 o 4 17 0 924.36 857.93 108.36 o 5 17 0 31.37 12.21 21.79 o 6 17 0 426.84 333.62 108.34 o 7 17 0 0.42 -61.35 77.80 o 8 17 0 7.24 -68.14 158.06 o 0 18 0 1497.68 1097.88 183.92 o 1 18 0 421.28 474.16 108.22 o 2 18 0 7.14 74.88 72.12 o 3 18 0 33.73 -0.20 75.69 o 4 18 0 536.80 506.67 105.37 o 5 18 0 534.19 569.33 114.73 o 6 18 0 18.73 22.49 62.23 o 7 18 0 343.99 403.11 125.11 o 1 19 0 284.33 245.77 92.24 o 2 19 0 557.26 639.75 140.11 o 3 19 0 542.44 601.97 140.73 o 4 19 0 176.55 132.92 104.63 o 5 19 0 20.04 68.61 83.48 o 6 19 0 190.85 237.43 111.00 o 0 20 0 176.69 31.72 5292.67 o 1 20 0 141.95 -18.27 36.12 o 2 20 0 0.02 4.90 163.23 o 3 20 0 97.38 111.05 107.29 o 4 20 0 137.68 246.48 139.35 o -13 1 1 0.10 -43.12 170.78 o -12 1 1 65.68 8.56 85.24 o -11 1 1 701.31 648.59 72.91 o -10 1 1 70.13 15.39 43.73 o -9 1 1 560.57 450.50 54.44 o -8 1 1 613.25 674.80 87.96 o -7 1 1 3099.39 2741.45 72.16 o -6 1 1 6376.59 6459.65 94.66 o -5 1 1 1849.64 2321.35 56.26 o -4 1 1 908.27 961.11 35.97 o -3 1 1 250.27 348.43 27.82 o -2 1 1 851.35 879.85 25.15 o -1 1 1 17194.76 18306.68 389.15 o 1 1 1 59.87 86.96 11.76 o 2 1 1 3684.53 3818.33 45.44 o 3 1 1 2076.08 2281.43 46.56 o 4 1 1 427.55 416.49 28.22 o 5 1 1 8350.91 8843.39 97.73 o 6 1 1 3556.00 3353.51 70.47 o 7 1 1 457.61 386.23 40.18 o 8 1 1 256.77 216.66 44.34 o 9 1 1 497.79 507.58 53.76 o 10 1 1 1408.47 1434.87 99.22 o 11 1 1 602.39 576.18 71.97 o 12 1 1 50.77 5.51 39.53 o 13 1 1 14.38 57.62 108.06 o -14 2 1 25.53 122.22 126.00 o -13 2 1 20.26 103.37 109.14 o -12 2 1 417.22 447.62 88.28 o -11 2 1 2.75 -24.33 23.83 o -10 2 1 2056.30 1959.99 83.70 o -9 2 1 747.03 691.46 58.08 o -8 2 1 26.16 18.72 36.79 o -7 2 1 856.54 761.08 49.09 o -6 2 1 5616.03 5110.40 85.30 o -5 2 1 11722.63 12069.06 112.76 o -4 2 1 11723.14 12157.74 142.27 o -3 2 1 15343.42 15828.11 177.59 o -2 2 1 13444.52 15272.10 287.48 o -1 2 1 17427.07 19023.25 95.57 o 0 2 1 42151.48 44969.97 945.33 o 1 2 1 2041.95 2284.95 37.18 o 2 2 1 267.60 307.45 17.11 o 3 2 1 156.29 134.24 19.92 o 4 2 1 9809.54 10260.56 147.67 o 5 2 1 4244.69 4586.38 82.34 o 6 2 1 7709.09 8825.00 107.97 o 7 2 1 3801.75 3732.84 104.10 o 8 2 1 1879.97 2040.67 80.08 o 9 2 1 1238.23 1281.31 68.42 o 10 2 1 164.85 123.83 52.76 o 11 2 1 404.51 452.40 67.08 o 12 2 1 308.39 287.17 112.38 o 13 2 1 118.64 120.49 146.90 o 14 2 1 69.32 169.27 168.76 o -14 3 1 10.24 -39.49 89.75 o -13 3 1 21.76 18.78 58.36 o -12 3 1 205.49 219.43 79.58 o -11 3 1 2924.94 3119.26 173.74 o -10 3 1 1349.71 1487.26 76.99 o -9 3 1 1691.16 1818.54 112.16 o -8 3 1 5232.20 5572.21 103.79 o -7 3 1 17484.44 18771.17 189.10 o -6 3 1 34489.96 37228.39 388.94 o -5 3 1 4933.78 5039.99 80.64 o -4 3 1 540.26 645.19 40.00 o -3 3 1 5262.68 4930.85 108.37 o -2 3 1 38157.38 41739.32 242.83 o -1 3 1 5780.52 6532.79 55.17 o 0 3 1 1685.87 1877.71 36.39 o 1 3 1 60.69 49.04 15.69 o 2 3 1 338.26 302.35 18.83 o 3 3 1 3422.22 3530.44 49.16 o 4 3 1 11287.67 11134.32 107.41 o 5 3 1 30568.85 32537.27 235.54 o 6 3 1 15482.28 16221.42 159.34 o 7 3 1 1373.32 1434.13 56.02 o 8 3 1 95.98 48.54 40.74 o 9 3 1 2706.86 3096.25 129.74 o 10 3 1 7336.89 8589.59 144.77 o 11 3 1 3837.23 4380.58 231.66 o 12 3 1 449.51 496.29 115.17 o 13 3 1 78.28 81.58 98.16 o 14 3 1 110.77 139.48 139.46 o -14 4 1 33.76 85.60 156.90 o -13 4 1 170.44 238.88 106.06 o -12 4 1 672.87 627.00 118.98 o -11 4 1 214.16 197.65 74.28 o -10 4 1 1387.39 1465.19 97.12 o -9 4 1 2688.85 2957.39 97.84 o -8 4 1 168.73 190.48 41.61 o -7 4 1 166.98 199.07 35.69 o -6 4 1 11168.97 12195.61 161.68 o -5 4 1 37819.45 38952.36 224.39 o -4 4 1 24320.56 24336.33 150.43 o -3 4 1 19593.50 20034.02 171.86 o -2 4 1 1445.63 1422.09 31.92 o -1 4 1 4798.34 4978.51 60.13 o 0 4 1 135.80 193.55 23.21 o 1 4 1 951.41 1039.35 70.88 o 2 4 1 1493.84 1521.91 58.67 o 3 4 1 6061.86 5859.66 64.22 o 4 4 1 7256.34 7738.06 92.20 o 5 4 1 781.16 660.74 40.94 o 6 4 1 5704.93 5749.37 163.62 o 7 4 1 6634.06 6705.11 116.98 o 8 4 1 8423.79 9136.35 230.54 o 9 4 1 6174.79 6518.41 167.77 o 10 4 1 64.14 30.60 26.43 o 11 4 1 1273.74 1395.61 134.60 o 12 4 1 429.98 424.48 112.26 o 13 4 1 309.82 356.23 120.33 o 14 4 1 73.54 143.96 206.38 o -14 5 1 66.67 71.61 166.44 o -13 5 1 6.74 20.74 120.56 o -12 5 1 252.18 200.40 133.73 o -11 5 1 1367.84 1353.39 106.07 o -10 5 1 502.20 372.53 74.38 o -9 5 1 351.49 248.63 66.50 o -8 5 1 3156.00 3234.08 82.05 o -7 5 1 9750.09 10846.35 123.82 o -6 5 1 28857.23 29679.09 571.65 o -5 5 1 5045.17 4794.34 86.82 o -4 5 1 51.20 19.65 22.59 o -3 5 1 624.03 549.58 34.28 o -2 5 1 24503.53 25351.40 175.62 o -1 5 1 12117.41 11751.03 100.56 o 0 5 1 647.25 739.29 37.84 o 1 5 1 10453.37 11079.31 145.95 o 2 5 1 111.76 85.52 15.85 o 3 5 1 124.78 96.59 21.31 o 4 5 1 2218.72 2055.85 46.89 o 5 5 1 22795.64 23076.55 311.05 o 6 5 1 17723.54 18389.05 316.56 o 7 5 1 485.28 435.27 68.91 o 8 5 1 5.69 0.19 13.11 o 9 5 1 3912.56 4080.52 107.87 o 10 5 1 7676.79 8314.17 435.69 o 11 5 1 2115.52 2145.78 153.85 o 12 5 1 245.65 212.03 99.27 o 13 5 1 5.90 20.91 91.17 o 14 5 1 169.29 185.91 187.77 o -14 6 1 14.53 107.83 128.02 o -13 6 1 202.35 276.15 125.43 o -12 6 1 356.99 428.70 124.27 o -11 6 1 8.09 -2.46 178.66 o -10 6 1 672.19 683.33 85.27 o -9 6 1 2983.34 3259.57 125.15 o -8 6 1 1170.66 1240.43 84.26 o -7 6 1 122.62 157.81 33.33 o -6 6 1 4843.20 4626.44 84.09 o -5 6 1 25343.58 25544.20 712.55 o -4 6 1 17571.34 17158.22 156.68 o -3 6 1 12271.83 12940.71 128.60 o -2 6 1 2087.81 2160.28 51.52 o -1 6 1 4958.58 5041.13 75.06 o 0 6 1 2328.31 2549.24 58.69 o 1 6 1 11.81 27.45 14.82 o 2 6 1 1614.51 1819.51 41.00 o 3 6 1 107.61 122.23 21.16 o 4 6 1 7557.91 7281.91 114.50 o 5 6 1 5671.16 5915.11 81.70 o 6 6 1 2712.13 2663.20 87.71 o 7 6 1 5130.37 5393.99 126.95 o 8 6 1 5193.56 5599.78 200.56 o 9 6 1 5701.54 5923.01 396.78 o 10 6 1 409.18 341.50 96.33 o 11 6 1 385.25 431.45 112.65 o 12 6 1 358.89 436.24 122.70 o 13 6 1 168.81 169.43 125.81 o 14 6 1 1.80 -3.96 38.13 o -14 7 1 214.52 188.25 117.14 o -13 7 1 127.86 22.07 67.46 o -12 7 1 3.79 -6.10 22.79 o -11 7 1 356.92 416.95 116.83 o -10 7 1 351.48 395.58 77.12 o -9 7 1 42.25 12.52 53.47 o -8 7 1 1522.87 1366.94 126.62 o -7 7 1 1544.43 1336.08 91.06 o -6 7 1 4532.50 4352.24 135.21 o -5 7 1 139.25 110.65 28.91 o -4 7 1 3560.03 3316.30 60.79 o -3 7 1 3346.88 3253.38 66.32 o -2 7 1 10898.15 12355.54 121.63 o -1 7 1 4299.55 4216.98 75.33 o 0 7 1 209.26 204.61 27.31 o 1 7 1 4135.00 4367.08 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