#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014417.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_2014417_Fobs loop_ _publ_author_name 'Rufanov, Konstantin A.' 'Ziemer, Burkhard' _publ_section_title ; Dichloro(1,2-dimethoxyethane)bis(tosylimido)molybdenum(VI), a versatile nitrene transfer reagent ; _journal_coeditor_code TY1010 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m54 _journal_page_last m55 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.660 _cell_angle_gamma 90.000 _cell_length_a 11.8954 _cell_length_b 13.1240 _cell_length_c 15.5640 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8257 _[local]_cod_data_source_file ty1010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RUF4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.66 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 21996.48 24326.81 353.18 o 4 0 0 68401.10 82003.39 1413.50 o 6 0 0 771.83 615.06 41.45 o 8 0 0 302.66 344.07 45.43 o 10 0 0 714.96 710.59 41.09 o 12 0 0 1114.22 1269.11 70.41 o 2 1 0 861.31 724.81 34.37 o 3 1 0 15770.16 15279.27 787.97 o 4 1 0 5405.79 5498.74 125.39 o 5 1 0 8274.82 8758.76 281.52 o 6 1 0 9510.17 10440.14 519.53 o 7 1 0 26787.84 30532.29 1038.79 o 8 1 0 2450.25 2754.47 58.54 o 9 1 0 18456.59 20064.00 735.90 o 10 1 0 9363.26 10355.01 305.49 o 11 1 0 5680.03 6609.65 303.47 o 12 1 0 688.66 812.47 49.25 o 13 1 0 3823.71 4641.39 122.89 o 0 2 0 263.34 300.75 35.86 o 1 2 0 3401.27 3067.37 79.17 o 2 2 0 55315.21 52915.07 1680.57 o 3 2 0 52545.23 51852.34 856.83 o 4 2 0 3488.95 3432.99 102.40 o 5 2 0 6275.40 6106.64 160.20 o 6 2 0 4868.81 4615.86 46.96 o 7 2 0 9127.71 9608.82 275.37 o 8 2 0 1686.87 1845.60 45.31 o 9 2 0 61.03 26.50 32.29 o 10 2 0 473.96 444.52 33.40 o 11 2 0 1.09 29.55 40.97 o 12 2 0 1901.60 1972.07 78.89 o 13 2 0 664.71 753.04 50.16 o 1 3 0 0.13 15.86 13.72 o 2 3 0 18231.35 17071.49 330.44 o 3 3 0 111.85 104.45 25.62 o 4 3 0 17535.47 17631.17 283.34 o 5 3 0 4736.79 4767.50 71.51 o 6 3 0 20814.81 20149.39 214.85 o 7 3 0 463.85 513.93 34.34 o 8 3 0 15357.95 14586.49 289.76 o 9 3 0 2.44 0.26 35.21 o 10 3 0 3785.37 3690.62 44.68 o 11 3 0 8.65 26.62 36.96 o 12 3 0 10675.75 10327.96 570.44 o 13 3 0 5.72 13.83 52.40 o 0 4 0 1101.35 1178.91 32.02 o 1 4 0 39043.59 39221.82 752.77 o 2 4 0 34931.72 34722.89 769.34 o 3 4 0 22404.07 23206.49 542.80 o 4 4 0 703.95 639.16 28.31 o 5 4 0 19503.11 18965.15 296.08 o 6 4 0 2510.89 2515.79 68.14 o 7 4 0 1026.47 964.01 32.53 o 8 4 0 232.74 262.82 31.14 o 9 4 0 223.39 253.17 36.20 o 10 4 0 459.51 460.27 33.18 o 11 4 0 185.66 222.53 37.16 o 12 4 0 4039.41 3892.09 134.16 o 13 4 0 2475.22 2325.65 50.60 o 1 5 0 2340.98 2240.93 37.11 o 2 5 0 94.47 130.21 16.28 o 3 5 0 1580.64 1480.60 32.13 o 4 5 0 10477.37 10389.02 163.96 o 5 5 0 24048.90 24033.67 477.69 o 6 5 0 3321.07 3377.91 98.29 o 7 5 0 2870.57 2829.43 44.82 o 8 5 0 2001.64 1870.84 32.46 o 9 5 0 14296.25 13909.76 347.64 o 10 5 0 4317.12 4274.46 83.13 o 11 5 0 6300.79 6155.56 217.50 o 12 5 0 257.62 202.57 41.86 o 13 5 0 1759.73 1640.68 56.05 o 0 6 0 36626.99 35920.41 297.83 o 1 6 0 58.67 58.31 12.44 o 2 6 0 6256.17 6215.29 108.51 o 3 6 0 6327.44 6474.44 166.91 o 4 6 0 27441.63 27682.13 654.81 o 5 6 0 974.56 873.44 192.62 o 6 6 0 1415.16 1425.26 36.42 o 7 6 0 245.15 213.62 33.31 o 8 6 0 2752.25 2616.51 38.78 o 9 6 0 109.80 57.75 36.61 o 10 6 0 754.02 770.26 43.40 o 11 6 0 320.78 321.24 46.79 o 12 6 0 822.68 833.70 42.16 o 1 7 0 980.30 982.71 18.09 o 2 7 0 61.04 65.87 17.84 o 3 7 0 3508.49 3389.83 67.44 o 4 7 0 3694.02 3654.80 121.48 o 5 7 0 1206.72 1077.98 61.31 o 6 7 0 2182.48 2083.46 95.21 o 7 7 0 7766.79 7992.68 230.11 o 8 7 0 3725.07 3719.20 166.34 o 9 7 0 2312.93 2203.14 71.63 o 10 7 0 1685.75 1638.51 59.21 o 11 7 0 6843.44 6722.11 119.50 o 12 7 0 272.15 201.26 53.47 o 0 8 0 125.37 129.15 26.55 o 1 8 0 8212.73 8607.03 68.95 o 2 8 0 5164.84 4916.16 54.34 o 3 8 0 12319.76 12062.61 563.51 o 4 8 0 206.06 196.65 18.46 o 5 8 0 355.22 320.27 19.88 o 6 8 0 2567.59 2458.22 110.02 o 7 8 0 1088.65 1174.32 26.26 o 8 8 0 387.32 397.21 25.78 o 9 8 0 123.72 130.40 31.06 o 10 8 0 317.45 282.77 44.02 o 11 8 0 513.47 508.97 48.08 o 12 8 0 244.50 195.49 54.09 o 1 9 0 26.35 12.73 15.79 o 2 9 0 53.40 44.42 16.36 o 3 9 0 619.16 561.17 27.23 o 4 9 0 2108.94 2097.95 46.47 o 5 9 0 588.26 573.06 27.09 o 6 9 0 4503.04 4806.05 112.99 o 7 9 0 989.37 982.32 32.51 o 8 9 0 8531.44 8370.31 256.89 o 9 9 0 1123.45 1156.79 38.32 o 10 9 0 1953.01 1953.17 105.77 o 11 9 0 801.02 898.12 49.15 o 0 10 0 215.54 230.31 31.40 o 1 10 0 10419.48 10549.78 143.36 o 2 10 0 5488.64 5735.49 143.28 o 3 10 0 256.81 298.04 28.06 o 4 10 0 2120.42 2062.63 67.30 o 5 10 0 3511.27 3637.76 71.73 o 6 10 0 2432.37 2391.59 32.30 o 7 10 0 40.84 60.34 29.59 o 8 10 0 46.84 27.21 35.25 o 9 10 0 2.68 11.18 29.62 o 10 10 0 48.36 -0.80 36.47 o 1 11 0 195.20 171.79 21.56 o 2 11 0 39.27 30.29 21.66 o 3 11 0 278.58 295.19 26.99 o 4 11 0 1329.70 1279.80 33.32 o 5 11 0 7817.69 7959.74 200.14 o 6 11 0 108.83 120.06 30.92 o 7 11 0 634.41 628.94 32.99 o 8 11 0 50.28 47.31 30.88 o 9 11 0 5353.31 5600.65 138.46 o 10 11 0 2.10 -16.51 48.47 o 0 12 0 3904.98 3991.08 47.67 o 1 12 0 3594.27 3627.82 35.70 o 2 12 0 1143.99 1254.23 32.51 o 3 12 0 71.16 91.67 28.69 o 4 12 0 5516.04 5618.03 81.69 o 5 12 0 1.37 -19.64 30.32 o 6 12 0 180.69 162.81 30.13 o 7 12 0 137.69 143.63 33.90 o 8 12 0 276.25 275.64 40.96 o 9 12 0 266.50 298.52 54.05 o 1 13 0 39.25 49.63 32.60 o 2 13 0 992.68 1014.12 40.91 o 3 13 0 2185.13 2079.81 26.49 o 4 13 0 279.74 280.77 36.28 o 5 13 0 46.91 29.13 26.25 o 6 13 0 710.95 674.93 40.46 o 7 13 0 1645.02 1626.46 38.31 o 8 13 0 1769.59 1734.81 52.11 o 0 14 0 116.39 144.09 49.79 o 1 14 0 2279.05 2279.10 64.29 o 2 14 0 46.04 40.32 34.89 o 3 14 0 2923.25 2852.13 87.14 o 4 14 0 312.52 319.67 42.57 o 5 14 0 9.56 10.05 37.91 o 6 14 0 216.12 203.16 40.82 o 1 15 0 19.46 1.18 30.52 o 2 15 0 200.05 219.22 49.78 o 3 15 0 1176.15 1096.10 54.20 o 4 15 0 394.99 392.62 46.23 o -13 0 1 4786.47 4406.36 93.04 o -11 0 1 1721.01 1809.63 65.18 o -9 0 1 19025.53 20894.53 2166.24 o -7 0 1 627.78 715.01 34.65 o -5 0 1 392.36 358.80 41.01 o -3 0 1 300.33 311.42 45.23 o 1 0 1 13056.96 12280.43 358.97 o 3 0 1 1834.98 1924.83 64.69 o 7 0 1 5216.36 6584.13 79.76 o 9 0 1 22854.83 27206.38 623.99 o 11 0 1 713.16 893.80 61.09 o 13 0 1 675.47 775.27 77.93 o -14 1 1 140.06 139.25 59.84 o -13 1 1 12.11 -5.85 47.27 o -12 1 1 57.70 111.80 32.87 o -11 1 1 419.16 495.88 38.02 o -10 1 1 1740.70 1765.20 63.07 o -9 1 1 2193.47 2221.85 44.37 o -8 1 1 11801.19 13062.29 305.04 o -7 1 1 91.47 125.32 22.82 o -6 1 1 2726.41 2340.84 36.61 o -5 1 1 22564.90 21704.62 89.78 o -4 1 1 9995.18 9362.70 75.24 o -3 1 1 709.30 589.82 31.33 o -2 1 1 22460.47 20742.63 440.51 o -1 1 1 21803.45 18247.38 410.50 o 1 1 1 4761.54 3651.34 179.41 o 2 1 1 4938.06 4735.44 206.85 o 3 1 1 0.45 10.28 29.11 o 4 1 1 80.82 95.03 29.82 o 5 1 1 44.19 53.56 26.50 o 6 1 1 2006.19 2287.11 38.23 o 7 1 1 787.30 1036.29 36.38 o 8 1 1 4240.40 4807.40 72.51 o 9 1 1 7629.52 8757.06 190.59 o 10 1 1 6419.54 7123.91 144.52 o 11 1 1 4.48 5.43 40.10 o 12 1 1 5461.01 6295.19 64.21 o 13 1 1 1742.42 2059.66 58.74 o -14 2 1 2139.06 2016.70 60.19 o -13 2 1 561.92 661.78 43.50 o -12 2 1 4029.24 4269.27 57.57 o -11 2 1 5365.43 5375.11 88.03 o -10 2 1 2919.22 2941.98 101.86 o -9 2 1 1275.39 1187.60 38.90 o -8 2 1 6074.77 6230.33 195.63 o -7 2 1 4659.62 4477.87 146.93 o -6 2 1 818.86 688.56 26.55 o -5 2 1 48.62 60.32 23.62 o -4 2 1 2728.85 2749.30 62.15 o -3 2 1 2684.76 2268.12 63.01 o -2 2 1 7639.10 7012.73 67.76 o -1 2 1 8411.74 7934.35 136.63 o 0 2 1 11680.70 10916.11 155.27 o 1 2 1 6123.07 5598.70 197.22 o 2 2 1 40912.70 40088.95 1726.40 o 3 2 1 17976.04 17163.18 530.79 o 4 2 1 6580.75 6175.61 135.80 o 5 2 1 1932.51 1920.12 64.12 o 6 2 1 13213.45 13579.68 428.60 o 7 2 1 14525.95 15813.16 345.01 o 8 2 1 9189.24 10110.94 165.04 o 9 2 1 1118.44 1218.85 54.45 o 10 2 1 2521.65 2680.76 46.88 o 11 2 1 640.75 676.86 40.20 o 12 2 1 788.50 828.71 50.43 o 13 2 1 15.36 -20.38 52.72 o -13 3 1 69.99 56.84 52.51 o -12 3 1 707.31 711.51 50.49 o -11 3 1 1360.69 1383.59 41.57 o -10 3 1 177.50 178.64 31.54 o -9 3 1 1953.16 2026.40 39.84 o -8 3 1 9.51 15.74 30.95 o -7 3 1 31776.46 32212.48 626.80 o -6 3 1 84.59 97.92 25.48 o -5 3 1 11701.26 12192.09 202.58 o -4 3 1 1020.35 1048.07 31.16 o -3 3 1 31488.99 29002.04 531.25 o -2 3 1 15036.40 13668.66 190.40 o -1 3 1 2391.66 2193.65 49.13 o 0 3 1 1023.94 814.54 27.15 o 1 3 1 12899.85 12106.38 118.81 o 2 3 1 744.72 669.61 29.28 o 3 3 1 1653.89 1442.07 42.97 o 4 3 1 1.20 12.22 26.62 o 5 3 1 3925.51 4205.89 62.56 o 6 3 1 434.68 399.42 25.35 o 7 3 1 12263.67 12076.41 301.80 o 8 3 1 2356.09 2312.66 56.37 o 9 3 1 52.72 65.17 35.19 o 10 3 1 3.75 16.29 34.34 o 11 3 1 13175.86 12375.39 773.39 o 12 3 1 21.53 37.50 39.28 o 13 3 1 3960.97 3609.18 151.40 o -13 4 1 516.76 567.33 53.40 o -12 4 1 2144.89 2210.93 48.96 o -11 4 1 2633.71 2707.13 75.86 o -10 4 1 3492.53 3616.51 91.70 o -9 4 1 540.32 523.56 37.03 o -8 4 1 3804.62 3775.48 40.95 o -7 4 1 1729.58 1658.44 46.81 o -6 4 1 43.31 62.25 20.41 o -5 4 1 1412.31 1443.10 33.16 o -4 4 1 216.31 241.59 22.72 o -3 4 1 2181.34 1949.59 39.22 o -2 4 1 2.53 19.79 19.92 o -1 4 1 1849.12 2004.39 28.75 o 0 4 1 6381.30 5575.14 65.53 o 1 4 1 17611.49 16560.27 450.06 o 2 4 1 4597.57 4422.55 56.92 o 3 4 1 11972.23 11584.95 357.27 o 4 4 1 48681.28 49007.04 944.32 o 5 4 1 858.53 926.03 39.90 o 6 4 1 19050.77 20772.14 777.10 o 7 4 1 9042.52 8933.55 302.99 o 8 4 1 1698.15 1680.57 36.96 o 9 4 1 1682.46 1560.42 37.93 o 10 4 1 3529.03 3461.35 138.43 o 11 4 1 387.22 421.95 42.69 o 12 4 1 996.44 920.74 50.49 o 13 4 1 4.82 18.51 52.84 o -13 5 1 34.52 66.98 46.56 o -12 5 1 1443.19 1494.46 50.44 o -11 5 1 21.29 -34.19 40.09 o -10 5 1 2802.08 2780.38 49.87 o -9 5 1 7.24 -10.52 29.25 o -8 5 1 1402.09 1361.74 39.76 o -7 5 1 374.23 329.65 28.76 o -6 5 1 10630.06 10668.83 57.94 o -5 5 1 14946.46 14656.14 541.58 o -4 5 1 19999.02 19866.69 416.91 o -3 5 1 10687.92 11382.56 248.87 o -2 5 1 11846.01 12148.09 200.74 o -1 5 1 5617.15 5205.34 76.48 o 0 5 1 7673.17 7193.08 62.95 o 1 5 1 2198.94 2064.99 37.36 o 2 5 1 46.06 42.38 14.79 o 3 5 1 5139.48 5259.36 67.05 o 4 5 1 260.41 236.71 19.21 o 5 5 1 49.74 59.44 21.24 o 6 5 1 484.65 495.47 25.05 o 7 5 1 1312.23 1249.42 25.63 o 8 5 1 1371.83 1331.01 37.11 o 9 5 1 4531.08 4226.21 51.73 o 10 5 1 9408.05 9523.51 195.27 o 11 5 1 21.47 -3.26 41.86 o 12 5 1 853.73 862.96 54.76 o 13 5 1 3579.47 3426.96 96.22 o -13 6 1 4052.58 3717.53 83.66 o -12 6 1 790.05 898.07 47.64 o -11 6 1 479.21 516.73 42.86 o -10 6 1 203.08 207.85 41.97 o -9 6 1 4075.41 4176.33 146.54 o -8 6 1 1.09 -3.13 32.50 o -7 6 1 2490.20 2359.63 67.68 o -6 6 1 692.30 671.92 27.99 o -5 6 1 521.81 535.16 25.24 o -4 6 1 731.01 759.06 147.97 o -3 6 1 5613.75 5660.43 78.57 o -2 6 1 43.79 38.22 32.21 o -1 6 1 3532.86 3156.32 40.22 o 0 6 1 6410.64 5783.34 180.86 o 1 6 1 12219.05 11321.98 460.21 o 2 6 1 2164.16 2009.64 58.00 o 3 6 1 13915.03 14164.83 222.47 o 4 6 1 2233.40 1896.62 104.97 o 5 6 1 14767.12 14301.98 143.64 o 6 6 1 821.76 778.86 25.41 o 7 6 1 2193.77 2282.51 48.82 o 8 6 1 127.05 23.33 41.18 o 9 6 1 7193.72 6896.05 153.40 o 10 6 1 88.02 29.81 46.12 o 11 6 1 121.43 167.65 35.45 o 12 6 1 481.04 489.11 42.67 o -12 7 1 92.18 73.69 48.62 o -11 7 1 51.34 -108.47 157.43 o -10 7 1 2489.16 2419.42 42.93 o -9 7 1 5089.82 5164.66 170.28 o -8 7 1 6949.65 6934.53 239.19 o -7 7 1 63.49 38.49 115.80 o -6 7 1 8838.58 8774.70 124.18 o -5 7 1 6280.25 6198.51 137.98 o -4 7 1 986.90 924.02 28.68 o -3 7 1 1438.63 1403.12 29.20 o -2 7 1 11493.94 10717.96 238.11 o -1 7 1 2556.27 2606.65 55.23 o 0 7 1 1644.90 1569.69 105.83 o 1 7 1 673.76 633.23 17.00 o 2 7 1 183.92 162.65 13.53 o 3 7 1 698.89 663.81 46.55 o 4 7 1 1.13 -24.65 47.87 o 5 7 1 3613.92 3910.82 174.72 o 6 7 1 4375.56 4177.43 102.60 o 7 7 1 562.89 625.12 52.47 o 8 7 1 291.94 299.49 33.52 o 9 7 1 3277.09 3306.70 108.29 o 10 7 1 914.31 874.75 41.53 o 11 7 1 387.14 388.55 40.40 o 12 7 1 3070.59 3031.32 72.63 o -12 8 1 5954.66 5947.90 220.25 o -11 8 1 548.25 599.14 41.97 o -10 8 1 26.76 24.28 38.51 o -9 8 1 0.90 15.01 39.06 o -8 8 1 241.44 272.66 31.98 o -7 8 1 1339.22 1304.57 33.77 o -6 8 1 1534.59 1527.11 28.76 o -5 8 1 31.08 21.89 23.65 o -4 8 1 1897.31 1714.71 30.75 o -3 8 1 177.57 199.71 23.37 o -2 8 1 6162.16 6305.00 113.66 o -1 8 1 1483.16 1535.91 23.67 o 0 8 1 8012.89 8016.47 112.08 o 1 8 1 4963.30 5152.93 141.99 o 2 8 1 17722.17 16281.41 665.29 o 3 8 1 634.01 527.42 34.52 o 4 8 1 5610.28 5897.38 66.63 o 5 8 1 11.98 7.64 18.96 o 6 8 1 7912.91 7860.31 311.68 o 7 8 1 1885.08 1738.76 68.26 o 8 8 1 2188.78 2252.74 73.74 o 9 8 1 207.41 226.33 41.83 o 10 8 1 356.81 341.92 30.96 o 11 8 1 827.28 809.75 56.16 o -11 9 1 1662.87 1620.25 62.10 o -10 9 1 54.40 65.53 32.31 o -9 9 1 882.83 930.41 60.73 o -8 9 1 269.79 289.55 35.50 o -7 9 1 2056.52 2109.52 61.06 o -6 9 1 2248.12 2321.53 49.55 o -5 9 1 711.60 790.38 34.99 o -4 9 1 2.07 18.91 21.62 o -3 9 1 10325.23 10128.77 48.46 o -2 9 1 571.78 541.16 17.59 o -1 9 1 629.02 669.19 20.78 o 0 9 1 5149.40 5180.81 69.69 o 1 9 1 7953.66 8385.00 66.34 o 2 9 1 66.27 50.18 20.34 o 3 9 1 7.40 9.39 19.67 o 4 9 1 106.79 102.82 19.23 o 5 9 1 153.99 161.62 21.62 o 6 9 1 2354.74 2343.40 51.42 o 7 9 1 5792.00 5796.17 178.91 o 8 9 1 378.10 418.19 33.57 o 9 9 1 2173.78 2296.57 63.47 o 10 9 1 2.60 -30.98 41.44 o 11 9 1 6678.27 6350.06 229.06 o -11 10 1 619.90 589.06 48.23 o -10 10 1 669.10 757.28 36.80 o -9 10 1 250.09 243.61 46.68 o -8 10 1 461.65 450.06 32.99 o -7 10 1 134.72 137.48 27.19 o -6 10 1 282.88 307.36 23.88 o -5 10 1 727.22 703.88 26.57 o -4 10 1 16.94 5.25 23.51 o -3 10 1 1591.95 1525.17 45.15 o -2 10 1 4417.50 4313.78 39.50 o 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