#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207514.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_2207514_Fobs loop_ _publ_author_name 'Bolte, Michael' 'Rivas Nass, Andreas' 'Hashmi, A. Stephen K.' _publ_section_title ; Bis{\m-dimethyl 1-[1-methoxycarbonyl-3-(methoxyoxalyl)-2-methylpropenyl]-3,3-dimethylcyclopropane-1,2-dicarboxylato(2--)}bis[(triphenylphosphine)palladium(II)] acetone solvate ; _journal_coeditor_code CV6607 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2677 _journal_page_last m2679 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.446 _cell_angle_beta 102.790 _cell_angle_gamma 105.392 _cell_length_a 9.7819 _cell_length_b 13.3852 _cell_length_c 14.4710 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file cv6607Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ha12 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.51 _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 23307.07 23050.92 667.77 o 2 0 0 33.79 64.48 12.18 o 3 0 0 681.13 707.81 34.52 o 4 0 0 172.81 125.91 17.95 o 5 0 0 1480.85 1226.16 38.78 o 6 0 0 1506.69 1476.00 61.11 o 7 0 0 1250.13 1198.29 48.82 o 8 0 0 7.82 11.95 45.18 o 9 0 0 524.63 607.69 91.88 o 10 0 0 168.26 372.83 91.86 o 11 0 0 156.26 242.11 176.63 o -11 1 0 108.12 37.56 133.74 o -10 1 0 274.06 187.25 96.63 o -9 1 0 24.35 -60.46 60.46 o -8 1 0 72.59 81.21 46.85 o -7 1 0 608.04 590.80 54.39 o -6 1 0 3777.41 3987.65 91.00 o -5 1 0 129.53 65.92 20.46 o -4 1 0 536.68 461.34 35.90 o -3 1 0 7736.08 7816.72 133.82 o -2 1 0 214.17 63.06 9.46 o -1 1 0 32582.21 31739.71 874.94 o 1 1 0 1291.42 1342.98 49.89 o 2 1 0 1.22 24.71 11.51 o 3 1 0 792.25 725.20 25.96 o 4 1 0 6593.09 6827.35 135.90 o 5 1 0 2051.73 1954.44 53.19 o 6 1 0 144.96 112.77 40.22 o 7 1 0 68.13 30.50 33.15 o 8 1 0 426.96 477.60 68.11 o 9 1 0 528.49 455.82 85.40 o 10 1 0 163.45 271.91 94.22 o 11 1 0 90.13 72.07 146.43 o -11 2 0 44.61 -10.66 102.53 o -10 2 0 0.88 58.04 60.58 o -9 2 0 310.74 412.12 65.88 o -8 2 0 100.65 161.95 57.62 o -7 2 0 1543.31 1683.20 77.10 o -6 2 0 809.45 721.13 45.64 o -5 2 0 365.43 319.40 47.12 o -4 2 0 1556.93 1415.21 56.83 o -3 2 0 5293.13 5117.17 100.78 o -2 2 0 10418.75 9649.38 253.59 o -1 2 0 310.32 330.05 20.70 o 0 2 0 455.77 502.32 38.14 o 1 2 0 567.55 622.38 21.64 o 2 2 0 15156.23 14977.40 298.53 o 3 2 0 7478.03 7114.51 125.72 o 4 2 0 880.74 739.85 30.20 o 5 2 0 242.93 147.75 28.23 o 6 2 0 2030.37 1853.43 63.49 o 7 2 0 508.78 430.73 56.78 o 8 2 0 497.65 569.09 73.01 o 9 2 0 67.90 149.05 75.53 o 10 2 0 35.66 101.33 91.37 o -11 3 0 3.58 34.79 68.63 o -10 3 0 384.73 463.50 79.08 o -9 3 0 548.53 609.13 77.57 o -8 3 0 751.77 811.84 66.37 o -7 3 0 6.40 -30.61 32.78 o -6 3 0 240.94 222.41 56.69 o -5 3 0 236.57 183.11 23.08 o -4 3 0 10641.02 9978.53 188.35 o -3 3 0 11319.71 11128.77 233.60 o -2 3 0 1263.61 1717.31 66.29 o -1 3 0 7666.76 9027.66 164.56 o 0 3 0 7791.79 8661.57 156.86 o 1 3 0 50.13 79.22 13.22 o 2 3 0 2.97 -15.18 15.18 o 3 3 0 104.50 129.99 21.74 o 4 3 0 468.31 476.59 28.01 o 5 3 0 422.39 390.53 31.04 o 6 3 0 1742.00 2034.44 69.51 o 7 3 0 1479.83 1538.81 67.43 o 8 3 0 17.15 58.13 47.47 o 9 3 0 46.40 -88.32 88.32 o 10 3 0 82.14 87.81 130.95 o -11 4 0 157.20 276.93 85.29 o -10 4 0 60.26 44.94 65.53 o -9 4 0 257.15 206.65 66.53 o -8 4 0 48.33 134.01 60.18 o -7 4 0 955.32 1011.05 54.66 o -6 4 0 703.60 671.27 42.13 o -5 4 0 2703.47 2114.40 64.91 o -4 4 0 4747.94 4879.29 118.05 o -3 4 0 525.29 512.56 21.18 o -2 4 0 1877.18 1743.72 42.02 o -1 4 0 8531.60 8486.43 157.46 o 0 4 0 13470.16 14006.00 252.20 o 1 4 0 1379.13 1484.12 38.03 o 2 4 0 358.56 358.09 22.65 o 3 4 0 233.63 244.24 23.66 o 4 4 0 2449.64 2713.66 70.17 o 5 4 0 1769.29 1914.72 67.23 o 6 4 0 560.95 613.67 49.61 o 7 4 0 19.01 6.10 43.15 o 8 4 0 54.24 80.98 49.48 o 9 4 0 138.36 142.47 88.05 o -11 5 0 56.54 39.83 84.19 o -10 5 0 56.12 21.39 63.27 o -9 5 0 12.76 40.79 57.61 o -8 5 0 739.16 682.01 60.11 o -7 5 0 2073.35 2110.47 112.28 o -6 5 0 1340.31 1274.09 79.75 o -5 5 0 840.40 858.17 41.63 o -4 5 0 256.90 255.32 28.56 o -3 5 0 2170.78 2265.78 70.12 o -2 5 0 8930.13 9390.53 176.60 o -1 5 0 5964.81 6073.13 119.14 o 0 5 0 10982.99 11483.20 211.32 o 1 5 0 439.39 479.78 28.61 o 2 5 0 2047.61 2018.21 49.62 o 3 5 0 2597.07 2821.00 63.61 o 4 5 0 4179.24 4161.74 109.25 o 5 5 0 128.07 99.33 37.09 o 6 5 0 79.92 -1.37 42.75 o 7 5 0 26.78 -9.11 44.10 o 8 5 0 78.03 -0.46 55.95 o 9 5 0 251.31 251.76 71.51 o -11 6 0 36.90 52.98 75.69 o -10 6 0 1.61 -56.98 56.98 o -9 6 0 189.92 145.63 74.82 o -8 6 0 485.95 596.23 97.44 o -7 6 0 195.63 188.13 107.51 o -6 6 0 121.34 63.53 34.09 o -5 6 0 21.51 -14.60 32.47 o -4 6 0 568.15 599.23 36.48 o -3 6 0 3157.16 2792.77 65.69 o -2 6 0 2962.06 3284.10 73.43 o -1 6 0 959.81 1346.46 39.47 o 0 6 0 311.87 353.36 21.20 o 1 6 0 1782.20 1748.03 47.07 o 2 6 0 1777.66 1818.44 55.71 o 3 6 0 2449.11 2461.07 67.13 o 4 6 0 469.67 527.19 41.32 o 5 6 0 219.22 167.86 42.62 o 6 6 0 126.18 108.39 44.69 o 7 6 0 98.68 16.04 50.02 o 8 6 0 193.63 189.88 61.96 o -11 7 0 13.92 -31.89 96.46 o -10 7 0 82.70 135.80 70.17 o -9 7 0 370.87 392.17 62.91 o -8 7 0 872.30 989.52 61.71 o -7 7 0 319.07 460.76 73.22 o -6 7 0 423.23 488.04 46.01 o -5 7 0 1368.64 1517.58 57.66 o -4 7 0 1510.24 1515.38 55.88 o -3 7 0 188.11 185.22 21.37 o -2 7 0 135.54 156.54 22.95 o -1 7 0 741.74 656.54 29.92 o 0 7 0 276.66 289.52 32.16 o 1 7 0 155.45 153.26 30.32 o 2 7 0 462.98 498.99 33.32 o 3 7 0 26.04 22.19 30.52 o 4 7 0 895.32 835.96 48.53 o 5 7 0 45.22 -3.37 49.01 o 6 7 0 381.49 365.10 58.01 o 7 7 0 34.63 88.72 53.28 o 8 7 0 3.93 35.50 90.73 o -11 8 0 86.75 133.01 112.46 o -10 8 0 44.05 82.21 73.43 o -9 8 0 256.02 281.62 61.98 o -8 8 0 229.33 91.00 81.72 o -7 8 0 0.82 79.42 44.63 o -6 8 0 1225.93 1189.62 56.79 o -5 8 0 448.48 470.18 44.54 o -4 8 0 64.27 65.13 28.67 o -3 8 0 37.72 35.05 32.61 o -2 8 0 730.69 818.56 34.76 o -1 8 0 832.03 747.20 33.92 o 0 8 0 2102.73 2429.93 57.27 o 1 8 0 6.49 -19.30 30.70 o 2 8 0 44.67 5.92 43.48 o 3 8 0 616.02 641.24 48.42 o 4 8 0 35.39 58.48 41.53 o 5 8 0 342.10 278.19 49.04 o 6 8 0 17.05 -0.85 48.92 o 7 8 0 0.01 -4.71 67.37 o -11 9 0 30.72 -31.14 101.49 o -10 9 0 49.17 -6.44 60.61 o -9 9 0 25.13 53.52 65.68 o -8 9 0 53.22 3.48 46.92 o -7 9 0 224.51 151.70 49.69 o -6 9 0 1.18 -27.78 35.73 o -5 9 0 41.09 72.22 37.72 o -4 9 0 1.54 6.76 38.39 o -3 9 0 2966.44 3366.68 93.12 o -2 9 0 2975.11 3133.52 78.06 o -1 9 0 4633.28 5009.52 147.21 o 0 9 0 329.87 347.75 30.92 o 1 9 0 144.89 168.85 32.26 o 2 9 0 546.17 543.83 38.45 o 3 9 0 218.72 158.07 61.40 o 4 9 0 338.26 262.45 68.36 o 5 9 0 51.74 59.73 62.14 o 6 9 0 0.30 -31.54 127.91 o -11 10 0 86.24 207.29 116.48 o -10 10 0 0.38 -50.05 63.13 o -9 10 0 273.64 165.47 85.42 o -8 10 0 412.25 390.66 56.51 o -7 10 0 8.61 0.31 47.99 o -6 10 0 287.17 188.66 46.33 o -5 10 0 18.58 29.25 38.93 o -4 10 0 731.78 800.90 54.54 o -3 10 0 466.60 615.46 51.53 o -2 10 0 406.82 448.04 34.40 o -1 10 0 77.98 11.36 32.27 o 0 10 0 402.86 507.73 57.20 o 1 10 0 1143.86 1180.65 57.99 o 2 10 0 269.62 365.48 55.94 o 3 10 0 187.95 205.57 60.07 o 4 10 0 1.39 6.40 54.20 o 5 10 0 1.06 11.25 80.54 o -10 11 0 134.05 119.56 100.60 o -9 11 0 134.66 225.32 84.31 o -8 11 0 22.48 9.64 65.24 o -7 11 0 113.22 115.68 66.11 o -6 11 0 125.84 96.54 73.67 o -5 11 0 243.81 357.54 68.96 o -4 11 0 170.42 175.38 48.85 o -3 11 0 0.55 58.62 50.41 o -2 11 0 37.33 30.07 41.68 o -1 11 0 191.88 230.11 36.23 o 0 11 0 188.61 210.86 54.87 o 1 11 0 930.77 1036.35 58.45 o 2 11 0 409.80 406.06 72.80 o 3 11 0 82.48 92.39 57.68 o 4 11 0 87.50 13.14 60.87 o -10 12 0 46.16 -31.66 108.93 o -9 12 0 0.11 -76.64 76.64 o -8 12 0 17.63 -57.07 57.07 o -7 12 0 13.67 -25.24 72.17 o -6 12 0 157.23 229.13 63.76 o -5 12 0 154.58 188.88 64.70 o -4 12 0 119.14 149.13 50.46 o -3 12 0 312.42 314.60 46.38 o -2 12 0 1106.21 1032.28 168.51 o -1 12 0 72.24 71.44 37.36 o 0 12 0 3.06 35.60 42.21 o 1 12 0 15.66 86.29 53.55 o 2 12 0 221.10 211.28 62.76 o 3 12 0 143.75 229.33 74.99 o -9 13 0 149.69 75.15 112.17 o -8 13 0 144.51 166.45 80.77 o -7 13 0 42.10 -32.00 61.45 o -6 13 0 1.47 22.26 72.36 o -5 13 0 114.88 28.50 57.92 o -4 13 0 159.09 82.01 58.21 o -3 13 0 1391.69 1562.34 85.97 o -2 13 0 932.60 946.28 153.54 o -1 13 0 105.20 135.81 70.93 o 0 13 0 99.82 75.80 54.48 o 1 13 0 143.82 63.05 65.41 o 2 13 0 58.96 117.71 68.04 o -9 14 0 64.92 106.56 106.95 o -8 14 0 51.92 29.00 78.11 o -7 14 0 9.87 95.38 73.29 o -6 14 0 64.12 52.54 70.86 o -5 14 0 276.73 406.61 152.65 o -4 14 0 800.55 852.54 77.46 o -3 14 0 366.68 327.02 79.03 o -2 14 0 62.81 60.15 102.78 o -1 14 0 58.23 -26.39 87.30 o 0 14 0 233.38 123.80 58.92 o 1 14 0 127.37 146.14 71.87 o -8 15 0 36.66 -56.09 115.98 o -7 15 0 256.81 120.20 84.11 o -6 15 0 391.86 301.66 95.90 o -5 15 0 235.20 192.14 94.56 o -4 15 0 46.83 -26.28 104.05 o 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219.43 156.28 86.36 o 8 -14 1 258.38 119.88 97.96 o 9 -14 1 95.56 24.06 99.50 o -3 -13 1 228.42 185.86 224.47 o -2 -13 1 239.84 213.64 85.49 o -1 -13 1 35.02 52.04 60.62 o 0 -13 1 117.55 70.37 57.86 o 1 -13 1 491.21 408.84 91.87 o 2 -13 1 891.74 777.42 76.64 o 3 -13 1 66.95 56.34 45.99 o 4 -13 1 51.14 86.51 56.23 o 5 -13 1 1.38 -51.98 59.43 o 6 -13 1 224.13 79.93 65.64 o 7 -13 1 70.85 51.55 67.05 o 8 -13 1 35.27 117.89 78.74 o 9 -13 1 0.04 -36.97 88.70 o -4 -12 1 151.23 204.74 99.07 o -3 -12 1 175.61 82.36 79.92 o -2 -12 1 183.48 227.12 66.33 o -1 -12 1 650.30 566.20 63.26 o 0 -12 1 766.14 776.80 67.26 o 1 -12 1 170.46 232.51 61.76 o 2 -12 1 441.49 433.80 54.46 o 3 -12 1 81.84 72.20 66.25 o 4 -12 1 243.01 225.88 57.26 o 5 -12 1 972.32 1259.31 120.78 o 6 -12 1 585.08 628.92 92.67 o 7 -12 1 1.82 -56.16 56.16 o 8 -12 1 27.00 -43.95 62.93 o 9 -12 1 106.25 73.23 84.74 o 10 -12 1 157.93 -12.69 101.36 o -5 -11 1 26.58 163.52 89.89 o -4 -11 1 75.98 179.56 85.33 o -3 -11 1 321.08 232.62 78.58 o 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156.96 45.92 o -3 -9 1 35.06 64.57 41.67 o -2 -9 1 881.67 888.66 47.84 o -1 -9 1 5.07 8.73 26.95 o 0 -9 1 154.47 181.49 25.23 o 1 -9 1 678.55 784.38 27.65 o 2 -9 1 509.06 459.20 26.62 o 3 -9 1 16.18 40.22 34.13 o 4 -9 1 55.36 19.75 31.49 o 5 -9 1 774.37 851.88 52.51 o 6 -9 1 233.44 279.72 47.04 o 7 -9 1 34.06 5.83 44.73 o 8 -9 1 1.91 -51.54 51.54 o 9 -9 1 0.19 54.67 61.27 o 10 -9 1 33.67 26.87 63.35 o 11 -9 1 19.26 -91.87 121.31 o -7 -8 1 66.30 163.67 71.81 o -6 -8 1 181.79 165.86 63.09 o -5 -8 1 205.30 302.23 57.81 o -4 -8 1 23.75 65.60 41.33 o -3 -8 1 1047.47 950.92 52.35 o -2 -8 1 57.49 80.70 32.43 o -1 -8 1 964.60 891.81 49.63 o 0 -8 1 150.59 140.56 20.18 o 1 -8 1 593.55 617.78 23.94 o 2 -8 1 5.62 25.28 17.45 o 3 -8 1 488.08 415.53 34.19 o 4 -8 1 352.81 332.29 34.01 o 5 -8 1 91.11 43.44 32.64 o 6 -8 1 142.90 99.40 39.90 o 7 -8 1 791.32 871.10 58.70 o 8 -8 1 870.96 883.38 60.75 o 9 -8 1 152.92 137.38 56.55 o 10 -8 1 30.65 72.66 105.06 o 11 -8 1 63.37 23.28 100.35 o -8 -7 1 108.56 13.11 73.56 o -7 -7 1 228.59 299.65 78.28 o -6 -7 1 175.67 103.14 46.67 o -5 -7 1 3.19 -22.71 40.22 o -4 -7 1 31.71 -0.16 40.16 o -3 -7 1 1851.09 1864.44 90.76 o -2 -7 1 2224.87 2330.96 62.74 o -1 -7 1 1690.91 1568.15 39.84 o 0 -7 1 33.47 48.41 16.30 o 1 -7 1 83.57 117.81 19.48 o 2 -7 1 379.15 381.48 26.47 o 3 -7 1 611.74 553.25 24.38 o 4 -7 1 14.31 77.05 29.99 o 5 -7 1 13.83 50.05 33.07 o 6 -7 1 279.66 284.66 50.44 o 7 -7 1 625.83 760.36 65.02 o 8 -7 1 423.23 366.31 54.92 o 9 -7 1 2.50 -59.72 59.72 o 10 -7 1 3.88 95.28 69.54 o 11 -7 1 26.04 24.07 212.16 o -9 -6 1 60.56 98.21 132.47 o -8 -6 1 124.12 93.79 70.21 o -7 -6 1 29.26 40.27 56.08 o -6 -6 1 3.10 -15.32 39.62 o -5 -6 1 6.83 -17.42 34.14 o -4 -6 1 636.60 808.67 52.20 o -3 -6 1 988.61 963.59 55.27 o -2 -6 1 8.19 54.21 24.58 o -1 -6 1 20.71 12.23 16.88 o 0 -6 1 12.18 39.09 15.65 o 1 -6 1 3870.95 4282.84 76.14 o 2 -6 1 4523.78 4746.52 108.06 o 3 -6 1 25.62 32.24 15.36 o 4 -6 1 169.40 202.74 34.91 o 5 -6 1 272.52 412.23 47.22 o 6 -6 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