#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221798.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_2221798_Fobs loop_ _publ_author_name 'Fischer, Paul J.' 'Krohn, Kristina M.' 'Young Jr, Victor G.' _publ_section_title ; Tricarbonyl(chlorodiphenylstannyl){\h^5^-[2-(dimethylamino)ethyl]cyclopentadienyl}molybdenum ; _journal_coeditor_code SI2168 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m558 _journal_page_last m559 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.392 _cell_angle_beta 85.269 _cell_angle_gamma 63.856 _cell_length_a 8.8096 _cell_length_b 9.3458 _cell_length_c 16.1258 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file si2168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04274a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 181.54 _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 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111.26 o -9 2 0 624.65 642.27 135.33 o -8 2 0 583.11 513.26 83.29 o -7 2 0 184.12 157.28 54.61 o -6 2 0 278.35 284.12 41.93 o -5 2 0 6452.14 6674.55 201.81 o -4 2 0 2441.56 2642.38 90.37 o -3 2 0 1756.07 1738.39 62.19 o -2 2 0 6659.77 7068.03 199.32 o -1 2 0 3.41 14.38 8.64 o 0 2 0 1552.08 1565.81 48.35 o 1 2 0 280.07 282.75 14.62 o 2 2 0 1420.78 1514.46 48.31 o 3 2 0 3179.74 3143.28 93.01 o 4 2 0 398.50 419.78 23.63 o 5 2 0 115.09 117.95 18.44 o 6 2 0 8504.02 8362.28 285.21 o 7 2 0 4543.82 4049.99 159.50 o 8 2 0 4.33 -6.80 36.89 o 9 2 0 507.36 517.17 79.97 o 10 2 0 454.68 501.27 88.46 o -8 3 0 2017.97 2029.71 143.89 o -7 3 0 812.13 710.60 88.53 o -6 3 0 178.95 103.90 47.45 o -5 3 0 1068.98 1056.92 54.35 o -4 3 0 783.86 813.29 44.70 o -3 3 0 241.65 221.28 25.70 o -2 3 0 1946.43 2161.57 73.10 o -1 3 0 1235.64 1230.36 45.17 o 0 3 0 2490.01 2572.31 78.81 o 1 3 0 14059.04 14557.50 392.64 o 2 3 0 1259.11 1295.84 45.24 o 3 3 0 12286.23 11971.78 326.59 o 4 3 0 13281.30 13116.58 359.76 o 5 3 0 4194.42 4415.39 134.39 o 6 3 0 84.08 68.23 26.41 o 7 3 0 5160.23 5410.94 200.08 o 8 3 0 496.04 495.74 54.35 o 9 3 0 514.39 460.43 73.57 o 10 3 0 0.83 -8.28 59.58 o 11 3 0 50.72 43.16 77.97 o -8 4 0 251.45 397.27 94.13 o -7 4 0 442.79 447.14 81.81 o -6 4 0 2.06 60.53 52.64 o -5 4 0 105.43 80.48 35.80 o -4 4 0 100.62 165.18 35.47 o -3 4 0 1097.32 1015.29 49.22 o -2 4 0 6664.69 6819.27 199.47 o -1 4 0 65.97 85.70 16.80 o 0 4 0 1592.57 1587.05 57.02 o 1 4 0 13900.24 14108.85 384.62 o 2 4 0 14845.41 14840.91 404.24 o 3 4 0 213.16 236.10 21.67 o 4 4 0 7709.33 7480.33 213.92 o 5 4 0 3099.66 3186.79 103.24 o 6 4 0 812.08 724.98 39.03 o 7 4 0 288.37 346.09 42.48 o 8 4 0 268.32 201.21 53.62 o 9 4 0 919.81 1093.59 96.77 o 10 4 0 567.72 534.87 88.35 o 11 4 0 0.18 -73.25 73.25 o -7 5 0 12.14 58.14 109.16 o -6 5 0 541.64 612.96 86.51 o -5 5 0 990.92 981.10 72.31 o -4 5 0 977.44 970.73 67.46 o -3 5 0 1358.94 1307.66 73.28 o -2 5 0 10154.35 9808.33 347.51 o -1 5 0 9631.57 10384.18 343.07 o 0 5 0 128.64 104.02 18.92 o 1 5 0 160.20 170.21 19.75 o 2 5 0 10419.58 10376.99 289.88 o 3 5 0 218.96 180.89 21.28 o 4 5 0 1262.28 1195.42 50.66 o 5 5 0 922.43 971.06 46.29 o 6 5 0 568.97 616.57 40.54 o 7 5 0 307.21 287.49 40.58 o 8 5 0 147.46 215.90 54.19 o 9 5 0 1353.87 1224.73 104.47 o 10 5 0 1581.36 1545.32 123.26 o 11 5 0 667.51 549.04 98.22 o -6 6 0 76.10 245.44 117.76 o -5 6 0 1900.17 1851.17 131.06 o -4 6 0 2574.08 2615.17 124.52 o -3 6 0 2913.03 2666.45 121.70 o -2 6 0 2.20 -29.54 29.54 o -1 6 0 6007.21 5950.22 214.43 o 0 6 0 2430.58 2604.15 108.08 o 1 6 0 129.72 131.07 21.42 o 2 6 0 26.98 20.85 18.85 o 3 6 0 4.00 -7.12 17.40 o 4 6 0 3428.39 3184.62 106.09 o 5 6 0 1326.12 1386.58 61.65 o 6 6 0 424.01 441.10 36.57 o 7 6 0 363.82 341.63 45.84 o 8 6 0 4233.63 3733.55 193.79 o 9 6 0 474.77 692.89 87.92 o 10 6 0 982.39 1187.91 110.68 o 11 6 0 1045.12 1161.13 120.76 o -5 7 0 26.88 0.94 73.17 o -4 7 0 1075.16 1204.53 106.74 o -3 7 0 666.91 755.91 90.01 o -2 7 0 377.45 414.33 53.41 o -1 7 0 106.36 135.92 38.64 o 0 7 0 7.43 9.88 29.41 o 1 7 0 1686.40 1687.18 82.89 o 2 7 0 1629.02 1597.68 68.26 o 3 7 0 206.03 209.42 28.08 o 4 7 0 3209.44 3085.65 106.92 o 5 7 0 6426.01 6567.34 201.02 o 6 7 0 596.32 634.17 44.01 o 7 7 0 5.79 7.81 28.73 o 8 7 0 1728.56 1697.63 115.81 o 9 7 0 663.99 724.58 88.68 o 10 7 0 72.89 118.40 64.62 o 11 7 0 4.19 44.43 74.62 o -4 8 0 145.20 188.81 80.05 o -3 8 0 34.03 34.06 67.53 o -2 8 0 372.66 415.99 77.55 o -1 8 0 1018.70 1019.59 93.81 o 0 8 0 309.66 463.58 70.86 o 1 8 0 3893.50 3678.63 150.03 o 2 8 0 4908.91 4588.80 175.07 o 3 8 0 3212.62 3155.17 113.97 o 4 8 0 205.91 177.81 34.03 o 5 8 0 1332.81 1451.94 68.98 o 6 8 0 3906.17 3858.22 134.24 o 7 8 0 73.12 51.16 40.39 o 8 8 0 27.19 -48.28 48.28 o 9 8 0 12.48 53.81 57.00 o 10 8 0 554.79 532.67 87.30 o 11 8 0 384.13 398.86 91.21 o -3 9 0 152.47 143.59 84.05 o -2 9 0 93.38 155.90 76.20 o -1 9 0 2118.06 2125.18 147.94 o 0 9 0 5766.37 6014.22 291.32 o 1 9 0 589.10 704.27 86.00 o 2 9 0 750.04 801.66 83.22 o 3 9 0 2317.95 2108.27 129.83 o 4 9 0 1028.44 1025.33 85.17 o 5 9 0 15.44 27.08 39.22 o 6 9 0 66.70 -5.56 34.83 o 7 9 0 973.89 1037.66 72.99 o 8 9 0 329.87 300.19 70.34 o 9 9 0 380.22 316.90 76.48 o 10 9 0 138.94 103.60 75.37 o -1 10 0 113.45 -67.86 67.86 o 0 10 0 1118.24 1017.46 115.74 o 1 10 0 1714.65 1849.18 134.93 o 2 10 0 4.76 38.22 61.79 o 3 10 0 9.12 -1.66 51.15 o 4 10 0 44.14 68.36 75.55 o 5 10 0 40.30 -52.11 52.11 o 6 10 0 789.51 834.97 89.29 o 8 10 0 1558.59 1636.70 125.50 o 9 10 0 1175.55 1062.30 110.83 o 1 11 0 130.82 137.65 76.32 o 2 11 0 222.38 232.30 80.72 o 3 11 0 439.17 327.45 83.36 o 4 11 0 0.33 -1.31 60.40 o 5 11 0 411.24 417.29 85.71 o 6 11 0 2090.24 2281.75 152.56 o 4 12 0 1002.76 1213.53 129.36 o 5 12 0 8.81 -2.35 86.14 o 6 12 0 332.06 220.97 89.37 o -6 -12 1 647.45 786.77 154.15 o -5 -12 1 2615.65 2498.71 169.65 o -4 -12 1 1728.67 1680.14 142.19 o -6 -11 1 26.49 -37.00 90.55 o -5 -11 1 265.05 358.25 79.96 o -4 -11 1 833.95 985.12 113.64 o -3 -11 1 490.03 381.84 83.62 o -2 -11 1 220.00 260.61 81.51 o -1 -11 1 20.46 6.34 71.66 o -9 -10 1 512.17 493.14 91.53 o -8 -10 1 60.15 77.20 64.14 o -7 -10 1 1112.33 1323.59 106.27 o -6 -10 1 120.36 120.24 87.04 o -5 -10 1 17.97 -11.74 55.49 o -4 -10 1 52.12 -43.36 49.94 o -3 -10 1 28.20 -49.97 49.97 o -2 -10 1 457.92 393.58 79.10 o -1 -10 1 365.14 418.08 80.94 o 0 -10 1 151.14 97.65 68.49 o 1 -10 1 1437.70 1545.35 131.13 o -10 -9 1 468.26 393.98 92.65 o -9 -9 1 413.57 290.94 78.85 o -8 -9 1 339.69 325.60 69.97 o -7 -9 1 285.76 312.16 65.03 o -6 -9 1 86.62 70.95 33.08 o -5 -9 1 1962.04 1864.28 96.91 o -4 -9 1 1909.05 1829.52 96.08 o -3 -9 1 21.13 0.62 31.01 o -2 -9 1 2019.82 1915.85 125.42 o -1 -9 1 4262.01 4241.47 218.44 o 0 -9 1 822.99 851.02 93.81 o 1 -9 1 0.55 -56.84 56.84 o 2 -9 1 638.93 726.50 103.64 o 3 -9 1 645.57 733.40 110.61 o -10 -8 1 1.48 6.29 67.64 o -9 -8 1 13.52 -22.57 54.48 o -8 -8 1 522.67 585.93 81.45 o -7 -8 1 1430.02 1394.71 101.47 o -6 -8 1 231.61 216.14 35.98 o -5 -8 1 2234.90 2232.10 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3253.68 110.28 o 4 -3 1 1791.23 1857.49 71.76 o 5 -3 1 127.47 129.53 32.14 o 6 -3 1 3077.80 3141.88 171.71 o 7 -3 1 2352.62 2301.77 145.26 o 8 -3 1 0.17 -14.39 64.96 o -10 -2 1 0.62 -9.73 64.84 o -9 -2 1 545.61 505.46 78.41 o -8 -2 1 6070.57 6070.84 284.64 o -7 -2 1 2858.31 3133.56 152.78 o -6 -2 1 249.74 309.66 27.61 o -5 -2 1 4225.85 4309.80 131.50 o -4 -2 1 5758.96 5629.81 162.72 o -3 -2 1 3377.75 3239.87 96.37 o -2 -2 1 13864.70 14769.47 395.39 o -1 -2 1 59.18 71.29 8.98 o 0 -2 1 105.49 149.47 15.69 o 1 -2 1 310.16 308.87 16.71 o 2 -2 1 2.04 -8.42 10.87 o 3 -2 1 7354.42 7458.94 212.98 o 4 -2 1 10532.36 10235.96 290.49 o 5 -2 1 389.88 357.07 34.17 o 6 -2 1 0.89 8.72 32.68 o 7 -2 1 1403.57 1386.40 104.90 o 8 -2 1 1353.42 1395.03 111.59 o 9 -2 1 8.42 -64.65 64.65 o -10 -1 1 1168.78 1237.45 120.98 o -9 -1 1 351.72 269.23 69.91 o -8 -1 1 293.44 319.96 59.40 o -7 -1 1 2795.02 2836.17 121.38 o -6 -1 1 4.00 12.35 22.97 o -5 -1 1 1044.25 1008.71 44.55 o -4 -1 1 197.04 197.88 19.56 o -3 -1 1 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