#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215607.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_2215607_Fobs loop_ _publ_author_name 'Steyl, Gideon' _publ_section_title ; (Diphenylmethoxyphosphane-\kP)(diphenylphosphanito-\kP)(3,5,7-tribromotropolonato-\k^2^O,O')palladium(II) methanol solvate ; _journal_coeditor_code NG2311 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2613 _journal_page_last m2614 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.652 _cell_angle_beta 78.285 _cell_angle_gamma 72.121 _cell_length_a 9.1250 _cell_length_b 11.3260 _cell_length_c 17.1370 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ng2311Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 421.70 _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 4717.52 6182.81 83.17 o 2 0 0 851.29 613.76 13.06 o 3 0 0 2586.24 2414.94 38.21 o 4 0 0 462.59 455.87 17.49 o 5 0 0 2766.57 2600.22 53.01 o 6 0 0 884.71 923.48 31.49 o 7 0 0 3309.45 3279.69 75.19 o 8 0 0 2349.33 2252.68 80.89 o 9 0 0 598.36 569.63 66.78 o 10 0 0 132.70 142.26 57.50 o 11 0 0 96.42 42.90 59.69 o -10 1 0 7.55 19.62 52.07 o -9 1 0 1813.92 1704.90 122.99 o -8 1 0 1850.27 1880.96 67.36 o -7 1 0 505.62 463.79 32.80 o -6 1 0 6519.40 6211.26 98.57 o -5 1 0 0.55 10.84 13.33 o -4 1 0 1755.68 1935.27 41.84 o -3 1 0 7308.46 7297.58 84.98 o -2 1 0 1443.69 1382.11 21.91 o -1 1 0 19543.71 18891.25 198.11 o 1 1 0 12574.34 15919.05 221.93 o 2 1 0 119.18 133.23 6.58 o 3 1 0 3459.32 3454.31 46.23 o 4 1 0 982.80 888.34 24.82 o 5 1 0 310.95 324.16 20.24 o 6 1 0 4809.43 4468.32 85.85 o 7 1 0 11364.28 11021.67 181.09 o 8 1 0 275.15 259.53 38.28 o 9 1 0 115.47 141.75 40.37 o 10 1 0 885.80 810.20 64.23 o 11 1 0 69.71 148.09 62.44 o -10 2 0 2082.39 1995.70 106.89 o -9 2 0 2634.11 2240.69 91.52 o -8 2 0 1518.48 1373.63 60.30 o -7 2 0 1147.64 1044.26 43.55 o -6 2 0 4615.00 4731.96 106.52 o -5 2 0 1656.16 1598.27 39.14 o -4 2 0 6425.54 6634.00 103.18 o -3 2 0 3.08 45.13 9.54 o -2 2 0 17694.52 18592.85 207.27 o -1 2 0 18080.50 23470.90 234.18 o 0 2 0 6753.26 8062.46 286.70 o 1 2 0 1428.92 1952.21 24.55 o 2 2 0 529.35 447.90 10.00 o 3 2 0 3115.74 2984.44 40.33 o 4 2 0 5083.04 5630.04 85.59 o 5 2 0 5583.61 5615.21 95.39 o 6 2 0 11268.56 11019.08 162.21 o 7 2 0 802.29 790.94 36.00 o 8 2 0 5375.15 5032.19 132.12 o 9 2 0 1821.50 1794.78 74.75 o 10 2 0 216.50 210.29 51.70 o 11 2 0 496.72 530.34 73.77 o -10 3 0 456.85 446.07 91.47 o -9 3 0 2.76 44.39 44.41 o -8 3 0 1366.04 1347.16 60.97 o -7 3 0 3925.63 3651.73 92.97 o -6 3 0 1767.92 1814.43 67.63 o -5 3 0 4126.51 4142.82 109.59 o -4 3 0 1150.69 1166.75 33.78 o -3 3 0 4390.46 4326.04 62.08 o -2 3 0 6731.63 7721.10 102.95 o -1 3 0 2690.37 3205.14 42.28 o 0 3 0 517.67 418.61 21.16 o 1 3 0 5808.23 7442.08 128.65 o 2 3 0 6491.70 6575.35 74.02 o 3 3 0 4943.16 4636.55 60.11 o 4 3 0 13.74 60.57 10.55 o 5 3 0 5632.35 5395.41 85.80 o 6 3 0 2498.84 2289.85 50.42 o 7 3 0 8576.45 8065.04 128.52 o 8 3 0 4357.18 3864.13 134.12 o 9 3 0 2399.44 2375.78 96.22 o 10 3 0 120.71 118.19 45.54 o 11 3 0 189.40 224.09 63.10 o -9 4 0 26.03 36.63 54.12 o -8 4 0 4337.95 3873.11 103.94 o -7 4 0 1073.39 948.56 75.05 o -6 4 0 377.33 406.94 43.36 o -5 4 0 3615.59 3643.04 70.47 o -4 4 0 121.27 96.08 15.87 o -3 4 0 5679.71 5865.61 83.71 o -2 4 0 4265.30 4919.45 71.15 o -1 4 0 7547.51 7652.42 114.19 o 0 4 0 4059.87 4471.33 97.80 o 1 4 0 4742.95 4120.93 102.44 o 2 4 0 9100.52 8695.73 107.26 o 3 4 0 21661.25 23093.15 279.53 o 4 4 0 425.84 465.16 18.41 o 5 4 0 6549.34 6027.86 93.61 o 6 4 0 4965.32 4476.91 84.68 o 7 4 0 532.22 461.16 26.66 o 8 4 0 1438.17 1357.55 64.06 o 9 4 0 381.97 365.58 45.46 o 10 4 0 19.09 25.08 47.06 o 11 4 0 592.69 659.32 90.07 o -9 5 0 1207.25 1159.06 129.42 o -8 5 0 12.78 -45.20 38.42 o -7 5 0 1723.23 1727.62 74.08 o -6 5 0 4763.02 4597.92 104.95 o -5 5 0 3879.01 3917.93 98.38 o -4 5 0 3068.61 3002.34 59.13 o -3 5 0 230.65 252.36 16.52 o -2 5 0 52.21 70.26 10.07 o -1 5 0 95.17 141.76 8.93 o 0 5 0 25859.27 27109.42 468.39 o 1 5 0 464.07 536.61 28.40 o 2 5 0 3841.69 3960.28 73.31 o 3 5 0 2395.14 2534.58 36.36 o 4 5 0 3119.27 2824.49 48.86 o 5 5 0 4106.39 3853.03 65.80 o 6 5 0 38.48 28.45 17.79 o 7 5 0 7440.27 7082.23 125.63 o 8 5 0 72.14 52.68 27.46 o 9 5 0 263.62 230.53 42.13 o 10 5 0 1314.91 1369.48 84.85 o 11 5 0 28.51 -77.31 51.54 o -8 6 0 482.15 592.76 58.42 o -7 6 0 1170.71 1130.29 65.14 o -6 6 0 2277.80 2308.79 82.98 o -5 6 0 541.88 490.74 32.91 o -4 6 0 1081.13 1070.33 41.57 o -3 6 0 102.14 141.05 16.08 o -2 6 0 322.64 342.22 16.78 o -1 6 0 1421.26 1345.57 29.93 o 0 6 0 4075.48 4549.96 87.12 o 2 6 0 34.11 47.64 9.56 o 3 6 0 9672.10 9975.18 124.49 o 4 6 0 128.49 141.92 13.01 o 5 6 0 656.02 778.58 25.75 o 6 6 0 11580.75 11378.19 164.58 o 7 6 0 271.65 231.44 25.50 o 8 6 0 36.95 96.40 32.31 o 9 6 0 657.40 641.19 52.41 o 10 6 0 580.27 582.23 75.36 o 11 6 0 22.81 -13.73 50.38 o -8 7 0 68.45 66.37 47.92 o -7 7 0 679.67 661.01 56.52 o -6 7 0 1451.71 1471.64 93.60 o -5 7 0 1401.13 1297.75 54.67 o -4 7 0 560.29 546.81 40.19 o -3 7 0 543.77 585.04 40.03 o -2 7 0 40.66 13.17 21.48 o -1 7 0 6751.13 7086.69 110.57 o 0 7 0 19109.66 19443.73 341.44 o 2 7 0 406.32 464.09 16.88 o 3 7 0 3503.83 3569.22 58.40 o 4 7 0 347.45 443.12 21.32 o 5 7 0 6804.83 6737.38 109.58 o 6 7 0 2298.00 2220.61 49.08 o 7 7 0 233.37 241.06 28.82 o 8 7 0 4168.74 3695.82 118.48 o 9 7 0 211.47 263.71 42.41 o 10 7 0 35.37 43.92 56.76 o 11 7 0 656.37 671.80 93.68 o -7 8 0 1715.32 1750.47 82.78 o -6 8 0 37.75 -38.45 35.93 o -5 8 0 264.18 245.36 39.61 o -4 8 0 2982.35 2901.34 78.70 o -3 8 0 50.30 47.52 32.80 o -2 8 0 1073.39 1100.66 61.80 o -1 8 0 1073.94 1115.51 36.22 o 0 8 0 4443.64 4258.67 85.68 o 2 8 0 24.36 88.45 24.59 o 3 8 0 10.01 -7.38 9.48 o 4 8 0 1939.73 1927.22 54.00 o 5 8 0 248.60 248.53 21.77 o 6 8 0 197.76 130.29 29.90 o 7 8 0 3491.73 3287.66 80.14 o 8 8 0 17.53 -7.18 36.47 o 9 8 0 305.47 219.36 49.91 o 10 8 0 1174.44 1016.19 79.83 o 11 8 0 21.41 88.32 68.92 o -6 9 0 2365.51 2539.43 95.57 o -5 9 0 1531.18 1541.90 69.70 o -4 9 0 24.57 18.15 35.43 o -3 9 0 3.12 -35.45 23.63 o -2 9 0 1721.81 1819.96 106.15 o -1 9 0 10255.43 10031.70 172.92 o 0 9 0 1031.20 1080.14 34.30 o 1 9 0 89.78 58.52 73.77 o 2 9 0 2107.57 2206.86 54.33 o 3 9 0 10244.98 9940.80 144.54 o 4 9 0 723.37 691.24 26.16 o 5 9 0 35.67 16.60 18.07 o 6 9 0 3305.46 3016.45 83.53 o 7 9 0 972.06 968.08 49.21 o 8 9 0 1729.38 1712.80 80.79 o 9 9 0 1462.52 1533.93 184.79 o 10 9 0 371.58 336.69 62.40 o -5 10 0 814.17 898.70 59.36 o -4 10 0 309.66 371.22 46.66 o -3 10 0 26.23 35.14 27.05 o -2 10 0 2778.74 2637.51 67.96 o -1 10 0 51.28 43.18 18.72 o 0 10 0 51.61 48.10 20.28 o 1 10 0 184.35 169.21 23.90 o 2 10 0 6195.79 6448.63 234.66 o 3 10 0 211.19 264.52 26.89 o 4 10 0 1240.00 1250.82 36.89 o 5 10 0 576.30 634.82 37.12 o 6 10 0 6247.91 6167.76 134.60 o 7 10 0 763.99 822.31 47.28 o 8 10 0 1293.70 1506.59 77.62 o 9 10 0 3186.75 3162.60 140.55 o 10 10 0 351.64 271.39 61.46 o -4 11 0 188.85 201.01 41.32 o -3 11 0 2199.51 2234.55 70.25 o -2 11 0 381.77 354.98 31.65 o -1 11 0 28.22 9.57 21.02 o 0 11 0 47.66 35.49 14.09 o 1 11 0 2879.19 3138.06 250.86 o 3 11 0 2165.53 1964.50 90.46 o 4 11 0 481.57 500.35 27.76 o 5 11 0 5672.46 5478.49 116.99 o 6 11 0 96.03 132.64 29.08 o 7 11 0 1.21 24.62 30.62 o 8 11 0 693.64 696.27 60.21 o 9 11 0 322.97 289.60 60.76 o -3 12 0 266.43 326.85 41.81 o -2 12 0 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