#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202410.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_2202410_Fobs loop_ _publ_author_name 'Peters, R. Gregory' 'Palcic, Jason D.' 'Baughman, Russell G.' _publ_section_title ; Pentacarbonyl[diphenyl(perfluorovinyl)phosphine]molybdenum(0) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1198 _journal_page_last m1200 _journal_volume 59 _journal_year 2003 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _exptl_crystal_F_000 1984.00 _[local]_cod_data_source_file bt6384Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RGP007 in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.88 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 181374.44 167747.42 912.33 o 4 0 0 88383.43 86282.34 798.87 o 6 0 0 3525.12 3194.83 101.44 o 8 0 0 29.73 0.00 27.36 o 10 0 0 1588.77 1685.84 78.75 o 12 0 0 22.28 110.12 43.38 o 2 1 0 127.82 93.03 10.68 o 4 1 0 10436.80 10553.38 207.17 o 6 1 0 4381.71 4231.58 210.56 o 8 1 0 414.73 419.96 27.06 o 10 1 0 1755.81 1764.65 57.99 o 12 1 0 185.60 146.21 43.38 o 0 2 0 3638.32 4095.81 130.14 o 2 2 0 49194.46 49816.48 542.59 o 4 2 0 35.01 70.08 19.35 o 6 2 0 1108.64 1147.25 42.71 o 8 2 0 216.09 178.86 33.37 o 10 2 0 3.79 -39.38 39.38 o 12 2 0 14.01 9.34 51.39 o 2 3 0 10161.76 10198.48 273.63 o 4 3 0 1204.02 1297.42 44.72 o 6 3 0 101.97 81.42 28.03 o 8 3 0 230.57 255.61 33.37 o 10 3 0 133.19 67.41 48.05 o 12 3 0 0.09 -68.07 56.06 o 0 4 0 1305.25 1258.71 46.05 o 2 4 0 3491.03 3541.87 126.14 o 4 4 0 36940.50 37066.53 529.25 o 6 4 0 21955.88 22367.79 370.41 o 8 4 0 4583.45 4562.99 142.82 o 10 4 0 204.66 209.56 50.05 o 2 5 0 30.55 32.04 18.02 o 4 5 0 1046.85 858.94 40.71 o 6 5 0 12068.29 11845.62 278.97 o 8 5 0 7854.38 7699.75 170.85 o 10 5 0 4613.22 4517.61 122.13 o 0 6 0 40807.67 38583.52 563.95 o 2 6 0 21975.53 21666.36 433.14 o 4 6 0 3135.99 3078.03 109.45 o 6 6 0 1931.21 1944.79 71.41 o 8 6 0 558.34 603.99 40.04 o 10 6 0 355.23 352.39 56.06 o 2 7 0 985.32 1057.16 39.38 o 4 7 0 594.57 594.65 34.70 o 6 7 0 2242.84 2160.36 75.42 o 8 7 0 1585.58 1548.36 52.06 o 10 7 0 677.90 619.34 62.74 o 0 8 0 570.14 554.61 32.04 o 2 8 0 5939.44 6677.30 255.61 o 4 8 0 3297.41 3435.76 110.79 o 6 8 0 799.99 825.57 43.38 o 8 8 0 866.55 752.16 40.71 o 10 8 0 32.29 6.67 43.38 o 2 9 0 686.79 715.45 40.71 o 4 9 0 2984.57 2960.57 108.12 o 6 9 0 6073.30 6237.49 173.52 o 8 9 0 3351.12 3212.18 101.44 o 10 9 0 2182.14 2215.09 98.11 o 0 10 0 9219.76 10095.71 284.98 o 2 10 0 16327.73 17227.50 361.06 o 4 10 0 3994.95 3818.84 167.52 o 6 10 0 2901.02 2797.73 111.46 o 8 10 0 737.11 693.42 64.74 o 10 10 0 207.71 124.80 52.72 o 2 11 0 426.69 465.84 42.05 o 4 11 0 67.51 125.47 33.37 o 6 11 0 1309.89 1328.12 51.39 o 8 11 0 1515.19 1557.04 82.09 o 0 12 0 3564.78 3792.15 164.85 o 2 12 0 2066.20 2115.65 64.74 o 4 12 0 4356.26 4152.54 148.83 o 6 12 0 794.37 577.30 62.07 o 8 12 0 394.78 471.18 60.73 o 2 13 0 1672.19 1786.62 61.40 o 4 13 0 3230.36 2720.98 108.12 o 6 13 0 1500.18 1478.95 80.09 o 8 13 0 1192.15 1360.82 84.09 o 0 14 0 1485.42 1646.47 56.73 o 2 14 0 2740.42 2748.34 110.12 o 4 14 0 2176.98 2375.93 97.44 o 6 14 0 708.67 784.86 67.41 o 8 14 0 487.51 526.58 67.41 o 2 15 0 196.17 109.45 46.72 o 4 15 0 680.18 708.11 92.10 o 6 15 0 333.75 274.30 56.06 o 0 16 0 8224.64 8674.15 164.85 o 2 16 0 5863.41 6086.66 149.50 o 4 16 0 2317.41 2440.67 111.46 o 6 16 0 724.51 767.51 78.75 o 2 17 0 22.71 -43.38 48.72 o 4 17 0 73.74 123.47 63.40 o 0 18 0 813.91 866.95 91.43 o 2 18 0 332.79 442.48 70.74 o 4 18 0 196.91 141.49 70.08 o 1 1 1 301.56 343.91 4.82 o 2 1 1 6190.58 6642.85 101.56 o 3 1 1 13805.61 14378.11 170.13 o 4 1 1 143.53 167.68 10.50 o 5 1 1 7145.35 7268.32 124.25 o 6 1 1 615.07 637.04 17.18 o 7 1 1 177.99 217.02 35.10 o 8 1 1 667.00 631.60 19.85 o 9 1 1 909.77 919.33 24.47 o 10 1 1 27.19 34.83 23.46 o 11 1 1 271.50 315.92 28.44 o 12 1 1 32.70 13.89 23.46 o 0 2 1 27203.31 29354.16 527.91 o 1 2 1 120135.66 113033.02 1586.01 o 2 2 1 20684.70 21521.89 329.03 o 3 2 1 72728.58 71072.44 499.29 o 4 2 1 3535.38 3746.70 195.55 o 5 2 1 22077.04 21631.76 304.00 o 6 2 1 2425.99 2537.78 90.77 o 7 2 1 10533.52 10570.18 174.12 o 8 2 1 187.93 210.07 22.17 o 9 2 1 327.42 295.62 27.70 o 10 2 1 137.83 78.04 29.55 o 11 2 1 90.42 156.89 40.48 o 12 2 1 14.30 18.63 34.41 o 1 3 1 1119.96 1219.95 21.43 o 2 3 1 19461.11 19450.29 320.02 o 3 3 1 15063.81 14784.94 237.83 o 4 3 1 4487.67 5099.21 154.06 o 5 3 1 7680.80 6784.89 350.05 o 6 3 1 19.07 31.57 17.44 o 7 3 1 11435.01 10929.01 174.61 o 8 3 1 320.57 308.34 25.00 o 9 3 1 1873.43 1917.54 49.39 o 10 3 1 147.78 140.00 32.05 o 11 3 1 1952.40 2025.66 69.37 o 12 3 1 20.26 31.33 69.08 o 0 4 1 9026.42 9949.69 195.36 o 1 4 1 15739.21 16259.65 174.79 o 2 4 1 3198.68 3433.63 83.24 o 3 4 1 8642.68 8334.68 184.02 o 4 4 1 1146.61 1239.40 32.59 o 5 4 1 2832.54 2652.64 95.44 o 6 4 1 228.91 235.47 22.17 o 7 4 1 533.12 595.91 47.05 o 8 4 1 47.54 96.11 30.70 o 9 4 1 1038.11 949.49 45.05 o 10 4 1 37.59 67.48 32.30 o 11 4 1 7.37 22.59 30.88 o 1 5 1 54988.53 56595.61 955.50 o 2 5 1 35.60 14.32 12.50 o 3 5 1 2874.12 2891.45 78.81 o 4 5 1 3895.66 3986.67 135.91 o 5 5 1 3817.02 3706.51 102.52 o 6 5 1 368.79 254.66 23.33 o 7 5 1 685.59 743.80 30.20 o 8 5 1 658.89 683.59 67.41 o 9 5 1 22.44 12.01 17.93 o 10 5 1 171.39 167.37 49.05 o 11 5 1 64.35 93.94 32.73 o 0 6 1 16295.28 16666.92 268.75 o 1 6 1 20173.97 19982.77 287.06 o 2 6 1 6885.90 6881.44 252.94 o 3 6 1 7168.92 6981.90 179.28 o 4 6 1 3431.41 3458.70 83.94 o 5 6 1 8424.39 7773.32 166.57 o 6 6 1 667.74 671.80 27.60 o 7 6 1 4019.58 4025.10 101.70 o 8 6 1 284.71 271.00 25.36 o 9 6 1 229.70 202.54 32.47 o 10 6 1 3.20 37.36 63.74 o 11 6 1 115.98 143.92 36.55 o 1 7 1 1150.07 1260.24 23.77 o 2 7 1 2600.30 2607.87 67.46 o 3 7 1 2471.59 2335.85 66.52 o 4 7 1 3139.95 3054.68 72.04 o 5 7 1 6100.57 5780.48 146.29 o 6 7 1 1681.43 1549.57 37.50 o 7 7 1 5670.48 5330.22 230.25 o 8 7 1 749.40 657.34 27.60 o 9 7 1 3359.88 3385.02 114.46 o 10 7 1 274.56 271.43 40.33 o 11 7 1 1965.62 1804.97 71.22 o 0 8 1 727.05 809.93 26.36 o 1 8 1 10281.88 10307.32 199.69 o 2 8 1 7.65 21.07 15.80 o 3 8 1 10560.84 10346.29 204.57 o 4 8 1 6.84 27.33 27.03 o 5 8 1 10584.39 10002.21 180.78 o 6 8 1 11.09 11.80 19.33 o 7 8 1 1481.79 1402.20 70.74 o 8 8 1 97.17 82.22 29.03 o 9 8 1 641.28 668.48 64.74 o 10 8 1 39.35 59.32 47.72 o 11 8 1 28.37 81.74 60.07 o 1 9 1 125.94 94.86 13.22 o 2 9 1 1.33 -3.96 19.40 o 3 9 1 132.03 100.29 31.37 o 4 9 1 1049.33 1105.96 42.38 o 5 9 1 1540.36 1457.59 44.05 o 6 9 1 0.14 28.79 32.04 o 7 9 1 1508.09 1521.94 37.04 o 8 9 1 64.14 100.75 44.38 o 9 9 1 1174.30 1077.11 53.56 o 10 9 1 66.04 51.74 35.63 o 0 10 1 1166.34 1240.49 34.30 o 1 10 1 118.06 142.06 14.64 o 2 10 1 2073.77 2205.16 54.27 o 3 10 1 77.81 84.05 20.52 o 4 10 1 499.77 499.07 29.03 o 5 10 1 415.38 415.63 26.66 o 6 10 1 354.22 332.12 25.47 o 7 10 1 20.35 -11.13 16.97 o 8 10 1 7.67 -9.52 42.71 o 9 10 1 94.33 109.64 38.29 o 10 10 1 12.04 14.18 36.96 o 1 11 1 458.62 524.59 70.81 o 2 11 1 125.01 121.03 46.72 o 3 11 1 3010.71 3068.00 85.60 o 4 11 1 2214.94 2076.46 48.07 o 5 11 1 3235.68 3190.49 88.01 o 6 11 1 76.51 52.39 19.82 o 7 11 1 1800.75 1845.99 58.52 o 8 11 1 795.45 749.63 46.18 o 9 11 1 2022.53 2062.98 67.01 o 0 12 1 30.95 79.99 20.96 o 1 12 1 8243.17 8482.49 128.31 o 2 12 1 556.26 602.17 30.44 o 3 12 1 3223.26 3328.10 89.10 o 4 12 1 3.78 34.95 22.69 o 5 12 1 2788.63 2826.51 75.27 o 6 12 1 10.04 32.07 34.31 o 7 12 1 1269.40 1198.94 54.26 o 8 12 1 1.28 22.23 46.72 o 9 12 1 336.95 404.52 46.44 o 1 13 1 228.67 190.21 17.06 o 2 13 1 204.82 169.99 28.03 o 3 13 1 214.17 182.94 26.11 o 4 13 1 302.10 273.42 52.39 o 5 13 1 1347.10 1355.38 52.96 o 6 13 1 431.17 403.29 41.53 o 7 13 1 1176.93 1302.62 58.27 o 8 13 1 38.93 44.05 44.72 o 0 14 1 725.00 788.19 31.38 o 1 14 1 2898.03 2950.43 58.11 o 2 14 1 808.02 883.99 34.68 o 3 14 1 2541.44 2711.60 89.76 o 4 14 1 428.76 446.33 90.10 o 5 14 1 1304.51 1183.20 56.42 o 6 14 1 54.17 27.48 55.73 o 7 14 1 323.26 275.64 41.32 o 8 14 1 34.26 112.26 43.70 o 1 15 1 0.36 10.13 17.72 o 2 15 1 8.90 61.83 34.57 o 3 15 1 53.81 115.90 72.41 o 4 15 1 4.52 71.89 35.52 o 5 15 1 71.85 35.00 31.83 o 6 15 1 78.38 33.43 36.99 o 7 15 1 115.73 42.00 39.34 o 0 16 1 34.33 9.68 79.75 o 1 16 1 2360.31 2319.00 47.85 o 2 16 1 177.54 202.17 40.38 o 3 16 1 1589.63 1750.41 68.41 o 4 16 1 9.81 4.60 69.08 o 5 16 1 308.26 352.48 75.08 o 6 16 1 0.66 25.34 53.39 o 1 17 1 0.37 -22.32 59.15 o 2 17 1 14.44 31.83 37.72 o 3 17 1 279.02 159.39 49.52 o 4 17 1 80.74 182.91 40.93 o 5 17 1 173.63 176.92 62.07 o 0 18 1 773.92 695.28 51.16 o 1 18 1 2854.23 2962.81 58.36 o 2 18 1 426.47 427.61 49.07 o 3 18 1 2223.49 2220.33 83.27 o 4 18 1 265.52 286.50 51.39 o 1 19 1 2.75 44.68 31.17 o 1 0 2 92148.21 87240.17 4540.30 o 2 0 2 7731.66 8340.45 232.92 o 3 0 2 29924.55 31097.34 467.84 o 4 0 2 18869.09 17924.93 378.41 o 5 0 2 23571.56 24097.68 426.47 o 6 0 2 5027.49 5158.31 205.56 o 7 0 2 3241.98 3508.50 154.17 o 8 0 2 539.60 543.93 39.38 o 9 0 2 517.61 563.95 37.37 o 10 0 2 140.02 164.18 46.05 o 11 0 2 18.00 76.08 60.07 o 12 0 2 2.67 44.05 57.40 o 1 1 2 54.87 63.19 4.83 o 2 1 2 2855.79 3471.15 78.52 o 3 1 2 3108.47 3553.39 122.47 o 4 1 2 7029.20 6990.08 258.28 o 5 1 2 920.92 942.90 45.38 o 6 1 2 6924.82 6536.48 150.53 o 7 1 2 529.85 525.83 26.89 o 8 1 2 1794.71 1942.82 46.47 o 9 1 2 12.92 39.71 28.36 o 10 1 2 2930.66 3029.90 73.08 o 11 1 2 117.65 146.19 49.39 o 12 1 2 584.17 602.85 46.01 o 0 2 2 8078.30 8881.04 199.55 o 1 2 2 198.44 208.12 9.67 o 2 2 2 175.11 160.84 17.35 o 3 2 2 9356.39 10002.94 278.30 o 4 2 2 8915.05 8506.63 266.29 o 5 2 2 1988.52 2189.06 80.09 o 6 2 2 3490.73 3408.39 174.86 o 7 2 2 118.29 129.47 28.70 o 8 2 2 16.89 22.02 26.70 o 9 2 2 8.85 -17.35 30.03 o 10 2 2 30.35 15.35 50.05 o 11 2 2 7.83 74.08 44.05 o 12 2 2 11.14 66.74 56.06 o 1 3 2 4405.32 4607.78 272.30 o 2 3 2 2225.00 2241.78 76.75 o 3 3 2 1512.53 1636.46 64.07 o 4 3 2 791.30 796.87 32.70 o 5 3 2 650.01 696.76 35.37 o 6 3 2 4724.93 4979.44 199.55 o 7 3 2 385.68 395.77 36.71 o 8 3 2 567.39 571.29 40.04 o 9 3 2 98.19 80.75 30.70 o 10 3 2 703.55 871.62 66.07 o 11 3 2 71.73 108.79 80.75 o 12 3 2 98.23 182.87 70.08 o 0 4 2 72869.94 71157.13 689.42 o 1 4 2 18433.62 18712.04 260.92 o 2 4 2 25177.79 24551.51 432.47 o 3 4 2 32993.09 34860.12 518.57 o 4 4 2 24531.91 23316.83 425.13 o 5 4 2 953.18 833.58 36.04 o 6 4 2 7877.88 8080.17 238.26 o 7 4 2 2617.77 2719.64 82.76 o 8 4 2 1241.27 1184.63 48.05 o 9 4 2 235.33 198.88 31.37 o 10 4 2 134.65 197.55 47.39 o 11 4 2 0.03 -105.45 66.74 o 1 5 2 1486.42 1597.76 120.80 o 2 5 2 5499.74 5869.08 232.25 o 3 5 2 0.83 -8.68 17.35 o 4 5 2 11085.76 11131.50 298.33 o 5 5 2 2189.16 1974.16 70.74 o 6 5 2 6982.95 7170.51 212.23 o 7 5 2 2667.80 2413.31 78.75 o 8 5 2 2840.13 2896.50 112.12 o 9 5 2 1286.76 1280.07 46.05 o 10 5 2 3391.28 3407.06 108.12 o 11 5 2 582.43 570.62 64.74 o 0 6 2 41597.03 40267.36 570.62 o 1 6 2 8041.22 8728.96 196.32 o 2 6 2 7985.60 8314.42 289.65 o 3 6 2 21.34 58.73 20.69 o 4 6 2 10729.39 9695.27 272.30 o 5 6 2 1455.56 1581.73 56.06 o 6 6 2 3057.23 3157.45 102.11 o 7 6 2 21.96 8.01 27.36 o 8 6 2 461.53 431.81 36.71 o 9 6 2 458.95 491.20 51.39 o 10 6 2 208.67 253.61 58.73 o 11 6 2 116.32 120.13 48.05 o 1 7 2 1555.23 1525.94 47.69 o 2 7 2 467.05 409.78 31.37 o 3 7 2 74.34 98.77 23.36 o 4 7 2 1771.09 1707.87 66.74 o 5 7 2 1298.86 1246.03 46.72 o 6 7 2 942.50 974.40 45.38 o 7 7 2 1087.35 1268.72 50.05 o 8 7 2 733.00 779.52 45.38 o 9 7 2 305.09 282.98 52.06 o 10 7 2 58.30 52.72 46.72 o 11 7 2 381.38 415.79 68.74 o 0 8 2 2545.27 2427.99 85.43 o 1 8 2 4471.85 4303.18 254.61 o 2 8 2 11.34 6.01 22.69 o 3 8 2 124.69 140.82 28.03 o 4 8 2 2340.62 2326.54 76.75 o 5 8 2 281.00 260.28 36.71 o 6 8 2 628.82 611.34 41.38 o 7 8 2 0.53 0.00 28.03 o 8 8 2 548.07 540.59 36.71 o 9 8 2 0.15 174.19 64.74 o 10 8 2 0.76 -10.01 44.05 o 11 8 2 19.28 -22.02 42.71 o 1 9 2 187.13 189.81 19.28 o 2 9 2 106.07 88.76 28.70 o 3 9 2 2676.52 2964.57 101.44 o 4 9 2 1536.21 1503.64 62.74 o 5 9 2 5616.35 5590.78 193.54 o 6 9 2 2332.63 2345.23 70.08 o 7 9 2 739.50 789.53 42.05 o 8 9 2 1826.29 1800.64 80.75 o 9 9 2 1269.33 1498.31 85.43 o 10 9 2 889.28 894.98 74.75 o 0 10 2 15305.50 14817.54 338.37 o 1 10 2 1658.09 1730.57 71.41 o 2 10 2 19751.11 19539.37 388.42 o 3 10 2 81.24 80.09 30.03 o 4 10 2 7162.79 7119.12 218.24 o 5 10 2 1802.19 1757.92 61.40 o 6 10 2 3157.83 2896.50 112.79 o 7 10 2 111.92 122.80 26.70 o 8 10 2 684.12 750.15 60.73 o 9 10 2 14.63 7.34 42.71 o 10 10 2 88.48 142.82 64.74 o 1 11 2 0.06 -7.38 40.04 o 2 11 2 589.69 693.42 45.38 o 3 11 2 14.08 20.02 32.04 o 4 11 2 293.38 254.28 36.71 o 5 11 2 0.65 -14.02 28.03 o 6 11 2 845.51 757.49 43.38 o 7 11 2 700.18 570.62 58.06 o 8 11 2 816.39 672.74 69.41 o 9 11 2 299.15 343.04 60.73 o 0 12 2 10.81 -41.38 38.04 o 1 12 2 4326.00 4531.79 257.95 o 2 12 2 289.09 294.32 38.71 o 3 12 2 3383.04 3353.67 148.16 o 4 12 2 245.41 202.89 36.04 o 5 12 2 0.22 1.33 26.70 o 6 12 2 137.29 170.19 46.72 o 7 12 2 4.04 22.02 51.39 o 8 12 2 81.78 160.18 52.72 o 9 12 2 26.48 -53.39 82.76 o 1 13 2 73.11 47.59 24.50 o 2 13 2 66.22 66.74 34.04 o 3 13 2 417.15 473.85 45.38 o 4 13 2 419.04 430.47 40.71 o 5 13 2 700.63 618.01 72.75 o 6 13 2 27.04 82.09 44.72 o 7 13 2 888.73 1014.44 84.09 o 8 13 2 72.40 115.46 54.06 o 0 14 2 1098.84 1141.25 52.06 o 1 14 2 136.92 144.68 21.69 o 2 14 2 3076.63 2953.23 110.79 o 3 14 2 1015.34 1015.78 51.39 o 4 14 2 2473.23 2277.16 94.77 o 5 14 2 12.04 1.33 42.05 o 6 14 2 1967.00 1882.06 89.43 o 7 14 2 86.53 66.74 50.72 o 8 14 2 495.74 511.23 69.41 o 1 15 2 5.01 3.13 18.33 o 2 15 2 361.13 405.11 60.07 o 3 15 2 307.44 329.03 84.09 o 4 15 2 663.47 701.43 72.08 o 5 15 2 42.12 42.71 58.06 o 6 15 2 866.21 784.86 98.11 o 7 15 2 17.48 90.10 75.42 o 0 16 2 864.23 830.24 70.08 o 1 16 2 2239.94 2219.93 75.42 o 2 16 2 1474.84 1432.90 86.76 o 3 16 2 1347.30 1573.72 103.45 o 4 16 2 803.26 738.14 73.41 o 5 16 2 768.68 732.13 70.74 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