#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212960.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_2212960_Fobs loop_ _publ_author_name 'Haghiri, Alireza' 'Lerner, Hans-Wolfram' 'Bats, Jan W.' _publ_section_title ; Tricarbonyl[\h^6^-1-methyl-4-(trimethylsilyl)benzene]chromium(0) ; _journal_coeditor_code LH2336 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1133 _journal_page_last m1134 _journal_volume 63 _journal_year 2007 _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 101.190 _cell_angle_gamma 90.000 _cell_length_a 6.8929 _cell_length_b 17.7474 _cell_length_c 11.8480 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.6841 _cod_data_source_file lh2336Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.21 _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 16741.78 16513.60 258.15 o 4 0 0 3004.09 2865.73 69.49 o 6 0 0 0.14 -22.88 29.25 o 8 0 0 14.83 11.95 43.93 o 1 1 0 273.52 313.09 8.02 o 2 1 0 1063.29 1245.47 19.72 o 3 1 0 6220.65 6241.93 76.87 o 4 1 0 568.23 521.53 14.99 o 5 1 0 416.43 459.15 28.69 o 6 1 0 90.28 78.87 23.02 o 7 1 0 375.66 360.33 34.71 o 8 1 0 114.54 218.09 53.83 o 9 1 0 26.86 -31.05 58.77 o 0 2 0 7877.18 6994.81 109.89 o 1 2 0 4340.67 4367.84 67.95 o 2 2 0 4760.57 4829.62 63.24 o 3 2 0 494.51 422.33 11.12 o 4 2 0 4130.43 4296.62 58.04 o 5 2 0 193.57 153.84 21.45 o 6 2 0 54.55 29.65 23.39 o 7 2 0 486.85 460.31 35.89 o 8 2 0 254.98 230.01 41.32 o 9 2 0 376.79 400.84 75.69 o 1 3 0 14.20 11.09 6.38 o 2 3 0 384.66 423.00 9.47 o 3 3 0 2930.72 3083.39 39.36 o 4 3 0 491.17 515.91 15.25 o 5 3 0 2070.08 2105.94 51.93 o 6 3 0 680.50 667.72 33.68 o 7 3 0 2523.45 2530.87 63.35 o 8 3 0 3.96 -38.03 38.03 o 9 3 0 151.24 112.61 72.48 o 0 4 0 15497.32 14469.23 193.27 o 1 4 0 2682.99 2690.41 31.61 o 2 4 0 4980.92 4820.12 52.95 o 3 4 0 1033.24 1024.97 17.77 o 4 4 0 3659.44 3719.87 52.11 o 5 4 0 7.87 -3.03 21.74 o 6 4 0 166.93 148.38 26.08 o 7 4 0 91.06 52.63 27.48 o 8 4 0 137.17 124.74 44.27 o 9 4 0 167.34 296.26 77.85 o 1 5 0 305.02 330.49 8.39 o 2 5 0 343.59 333.81 9.14 o 3 5 0 141.24 153.39 9.97 o 4 5 0 655.32 635.35 18.39 o 5 5 0 24.23 38.12 24.93 o 6 5 0 796.30 817.96 42.83 o 7 5 0 0.21 30.80 30.01 o 8 5 0 577.35 608.88 54.98 o 9 5 0 2.80 -16.13 85.72 o 0 6 0 20766.09 18887.83 258.56 o 1 6 0 23.03 18.76 5.12 o 2 6 0 7438.71 7048.66 76.42 o 3 6 0 4.32 -7.51 7.51 o 4 6 0 2704.24 2811.89 52.20 o 5 6 0 14.23 47.56 17.64 o 6 6 0 364.27 332.35 33.05 o 7 6 0 63.48 68.30 32.21 o 8 6 0 5.00 25.64 84.87 o 9 6 0 222.30 318.10 81.85 o 1 7 0 0.30 2.67 6.52 o 2 7 0 0.53 -6.68 6.68 o 3 7 0 1133.15 1074.16 16.43 o 4 7 0 405.23 412.20 17.28 o 5 7 0 711.98 749.48 31.20 o 6 7 0 8.39 -14.46 22.45 o 7 7 0 860.42 848.28 53.16 o 8 7 0 0.52 -38.12 44.04 o 9 7 0 298.02 334.58 82.37 o 0 8 0 1938.10 2177.56 41.87 o 1 8 0 3145.68 2994.59 33.57 o 2 8 0 9.75 23.00 7.36 o 3 8 0 1146.62 1203.18 19.09 o 4 8 0 69.02 58.28 13.34 o 5 8 0 1.30 36.30 19.50 o 6 8 0 27.02 13.19 25.62 o 7 8 0 42.42 45.12 35.62 o 8 8 0 207.91 209.77 54.60 o 9 8 0 683.38 604.90 90.48 o 1 9 0 809.17 806.19 14.33 o 2 9 0 316.51 308.52 11.14 o 3 9 0 1.38 -3.96 9.08 o 4 9 0 685.33 673.59 23.09 o 5 9 0 558.14 560.73 29.67 o 6 9 0 723.05 736.80 46.20 o 7 9 0 171.19 155.49 41.45 o 8 9 0 135.37 97.60 64.01 o 9 9 0 91.86 230.43 82.15 o 0 10 0 5707.82 5493.95 82.35 o 1 10 0 1176.55 1204.20 18.86 o 2 10 0 4061.91 3908.71 43.99 o 3 10 0 2076.17 2102.69 31.31 o 4 10 0 2146.40 2131.26 40.74 o 5 10 0 3.35 36.51 26.32 o 6 10 0 39.13 51.06 28.36 o 7 10 0 49.54 22.25 36.46 o 8 10 0 43.73 94.15 51.80 o 9 10 0 3.69 -66.24 66.24 o 1 11 0 139.22 170.20 10.21 o 2 11 0 1295.71 1242.14 23.54 o 3 11 0 2367.24 2375.91 32.12 o 4 11 0 754.85 810.04 26.84 o 5 11 0 477.47 476.46 32.92 o 6 11 0 454.28 543.72 41.45 o 7 11 0 200.41 186.62 45.31 o 8 11 0 170.83 34.48 70.14 o 0 12 0 813.81 806.71 23.14 o 1 12 0 220.94 222.89 13.37 o 2 12 0 625.68 609.76 18.60 o 3 12 0 112.14 102.67 12.51 o 4 12 0 0.90 0.46 17.17 o 5 12 0 7.25 38.38 23.86 o 6 12 0 13.30 73.23 30.79 o 7 12 0 507.55 524.77 76.10 o 8 12 0 164.19 32.88 66.22 o 1 13 0 684.39 689.22 18.25 o 2 13 0 429.36 406.95 17.24 o 3 13 0 2471.88 2343.96 33.67 o 4 13 0 64.45 46.13 19.50 o 5 13 0 555.84 529.74 40.62 o 6 13 0 2.38 131.54 105.67 o 7 13 0 449.13 613.22 82.81 o 8 13 0 0.11 64.85 146.72 o 0 14 0 2255.54 2302.93 50.63 o 1 14 0 1968.95 1969.31 34.26 o 2 14 0 739.95 697.42 20.80 o 3 14 0 854.42 848.81 22.67 o 4 14 0 470.74 459.32 28.03 o 5 14 0 199.86 238.97 40.19 o 6 14 0 8.76 -13.83 48.23 o 7 14 0 1.52 -61.90 61.90 o 8 14 0 48.56 220.83 178.76 o 1 15 0 118.43 98.41 16.61 o 2 15 0 355.56 341.31 19.52 o 3 15 0 108.47 87.41 15.58 o 4 15 0 1109.76 1107.09 37.57 o 5 15 0 365.79 331.27 36.45 o 6 15 0 938.84 902.17 78.27 o 7 15 0 56.54 -16.40 69.67 o 8 15 0 208.11 312.02 129.48 o 0 16 0 305.60 276.89 28.92 o 1 16 0 658.61 663.81 25.03 o 2 16 0 387.69 408.67 22.88 o 3 16 0 64.07 87.97 18.43 o 4 16 0 337.29 324.85 28.37 o 5 16 0 0.15 40.34 32.05 o 6 16 0 0.40 55.84 49.23 o 7 16 0 130.59 86.99 81.90 o 1 17 0 49.56 39.29 16.96 o 2 17 0 656.12 631.33 27.20 o 3 17 0 171.91 129.67 20.13 o 4 17 0 654.35 689.90 40.18 o 5 17 0 449.82 492.92 49.58 o 6 17 0 224.17 335.27 100.91 o 7 17 0 271.72 220.39 116.65 o 0 18 0 0.15 11.98 23.95 o 1 18 0 1446.67 1426.88 35.75 o 2 18 0 115.66 98.50 21.12 o 3 18 0 125.33 116.59 22.04 o 4 18 0 210.42 162.19 32.69 o 5 18 0 0.84 15.31 57.95 o 6 18 0 200.57 257.90 103.75 o 1 19 0 7.70 6.91 18.23 o 2 19 0 149.88 160.53 22.73 o 3 19 0 164.14 143.41 25.65 o 4 19 0 1.55 -18.52 32.11 o 5 19 0 126.22 201.33 96.07 o 6 19 0 68.20 82.91 102.36 o 0 20 0 146.62 177.70 48.05 o 1 20 0 1118.54 1146.27 36.31 o 2 20 0 539.94 633.11 31.71 o 3 20 0 451.38 442.60 43.59 o 4 20 0 102.56 101.40 37.44 o 5 20 0 78.39 21.03 94.30 o 1 21 0 33.88 61.50 24.17 o 2 21 0 188.93 130.49 26.56 o 3 21 0 43.86 142.61 42.05 o 4 21 0 208.73 252.73 57.79 o 5 21 0 40.28 87.20 97.36 o 0 22 0 1.61 -44.47 44.47 o 1 22 0 21.69 -17.20 33.89 o 2 22 0 5.39 18.49 31.42 o 3 22 0 1.90 27.48 40.88 o 4 22 0 23.43 118.65 57.14 o 1 23 0 0.36 -23.13 38.18 o 2 23 0 0.35 -54.96 54.96 o 3 23 0 94.23 118.78 47.48 o 4 23 0 13.02 -84.49 84.49 o 0 24 0 266.05 330.87 75.68 o 1 24 0 364.07 423.13 68.24 o 2 24 0 85.99 124.42 42.29 o 3 24 0 155.59 49.98 72.33 o 1 25 0 34.43 47.25 89.78 o -9 0 1 4.21 75.34 93.17 o -7 0 1 797.00 818.69 70.73 o -5 0 1 2576.64 2624.50 75.77 o -3 0 1 842.10 776.17 23.44 o -1 0 1 5.88 6.20 6.81 o 1 0 1 164.72 191.76 8.42 o 3 0 1 6063.37 5638.07 109.83 o 5 0 1 1035.19 1000.67 56.76 o 7 0 1 690.76 783.87 79.30 o 9 0 1 32.12 176.24 101.33 o -9 1 1 0.20 -23.35 133.76 o -8 1 1 129.93 134.38 60.26 o -7 1 1 30.29 2.21 24.45 o -6 1 1 619.37 652.01 35.23 o -5 1 1 186.06 233.14 34.70 o -4 1 1 326.93 375.85 16.43 o -3 1 1 2356.62 2309.47 34.55 o -2 1 1 2898.85 3048.69 44.48 o -1 1 1 32117.16 31506.13 523.09 o 0 1 1 5665.83 5320.26 89.52 o 1 1 1 18047.84 17709.88 294.39 o 2 1 1 26.69 40.33 5.42 o 3 1 1 7206.28 7146.65 89.44 o 4 1 1 25.57 26.29 12.35 o 5 1 1 127.92 141.56 21.82 o 6 1 1 3.27 32.64 25.17 o 7 1 1 0.27 2.52 26.65 o 8 1 1 75.31 78.38 35.13 o 9 1 1 93.52 29.76 142.37 o -9 2 1 30.35 36.09 60.75 o -8 2 1 834.62 830.85 56.15 o -7 2 1 123.22 53.62 29.67 o -6 2 1 991.95 1051.74 41.01 o -5 2 1 20.41 27.00 17.00 o -4 2 1 1491.95 1550.84 34.65 o -3 2 1 268.03 314.19 12.34 o -2 2 1 366.04 413.34 12.86 o -1 2 1 5.03 8.65 8.60 o 0 2 1 361.15 384.90 9.20 o 1 2 1 35.97 51.67 5.90 o 2 2 1 10373.52 10390.69 108.92 o 3 2 1 573.78 547.00 13.96 o 4 2 1 5021.24 5256.28 75.76 o 5 2 1 191.57 150.38 20.42 o 6 2 1 1597.78 1684.80 47.54 o 7 2 1 572.51 469.36 36.87 o 8 2 1 97.35 134.59 47.79 o 9 2 1 1.50 161.67 103.23 o -9 3 1 10.51 45.35 62.80 o -8 3 1 678.98 644.94 52.91 o -7 3 1 188.52 185.19 32.83 o -6 3 1 548.17 517.50 30.94 o -5 3 1 5.70 26.03 18.57 o -4 3 1 452.05 453.11 14.35 o -3 3 1 689.56 632.84 18.78 o -2 3 1 217.31 288.55 9.46 o -1 3 1 7667.53 7494.44 109.05 o 0 3 1 3802.20 3664.17 53.82 o 1 3 1 822.00 843.50 12.34 o 2 3 1 6106.29 5828.30 58.42 o 3 3 1 41.99 23.48 6.44 o 4 3 1 1554.86 1786.37 33.39 o 5 3 1 39.98 67.94 19.69 o 6 3 1 36.95 20.57 24.66 o 7 3 1 465.05 417.30 36.47 o 8 3 1 297.49 308.49 49.47 o 9 3 1 7.30 -45.52 59.87 o -9 4 1 119.22 196.02 108.36 o -8 4 1 519.84 474.55 69.06 o -7 4 1 1075.27 994.64 47.41 o -6 4 1 131.58 126.08 23.90 o -5 4 1 1169.90 1178.95 35.55 o -4 4 1 389.40 415.95 14.61 o -3 4 1 221.03 261.06 9.98 o -2 4 1 725.96 772.01 13.32 o -1 4 1 215.50 237.25 8.49 o 0 4 1 3328.02 3342.29 38.23 o 1 4 1 1338.79 1413.52 18.55 o 2 4 1 2150.90 2156.33 25.05 o 3 4 1 236.50 220.61 8.65 o 4 4 1 2443.83 2409.85 37.60 o 5 4 1 1738.23 1620.96 45.36 o 6 4 1 699.69 738.22 35.57 o 7 4 1 367.84 457.79 41.33 o 8 4 1 174.47 170.99 40.65 o 9 4 1 1.11 22.09 73.84 o -9 5 1 22.80 111.63 67.57 o -8 5 1 24.28 86.54 51.78 o -7 5 1 473.54 474.11 45.16 o -6 5 1 78.22 74.18 28.75 o -5 5 1 1437.12 1468.75 40.04 o -4 5 1 33.43 22.39 10.78 o -3 5 1 4501.99 4249.56 50.40 o -2 5 1 185.33 231.82 9.74 o -1 5 1 4049.91 3800.64 43.97 o 0 5 1 11641.91 10856.76 117.99 o 1 5 1 8617.30 8074.84 85.38 o 2 5 1 263.47 260.22 8.30 o 3 5 1 10745.57 10761.40 106.80 o 4 5 1 1761.76 1813.66 33.04 o 5 5 1 557.42 558.95 27.92 o 6 5 1 265.62 261.95 34.08 o 7 5 1 264.30 227.40 36.78 o 8 5 1 4.64 1.27 40.68 o 9 5 1 56.52 -30.68 59.39 o -9 6 1 165.43 159.02 117.87 o -8 6 1 286.99 191.71 72.69 o -7 6 1 755.89 681.61 46.57 o -6 6 1 615.38 631.27 33.49 o -5 6 1 1308.25 1303.33 40.36 o -4 6 1 75.03 66.46 10.98 o -3 6 1 1875.81 2074.59 28.46 o -2 6 1 1238.32 1297.05 20.32 o -1 6 1 28.27 27.00 6.14 o 0 6 1 2160.22 2302.28 28.68 o 1 6 1 7043.70 6946.43 74.65 o 2 6 1 9.23 6.13 5.60 o 3 6 1 3141.12 3084.90 34.77 o 4 6 1 39.50 27.83 12.18 o 5 6 1 357.14 382.04 36.22 o 6 6 1 1139.45 1179.81 44.94 o 7 6 1 726.36 711.98 46.15 o 8 6 1 98.98 134.06 61.65 o 9 6 1 117.94 168.37 65.48 o -9 7 1 52.02 150.63 73.22 o -8 7 1 85.24 97.66 48.84 o -7 7 1 24.40 3.80 31.76 o -6 7 1 38.60 53.26 25.68 o -5 7 1 0.26 -19.96 19.96 o -4 7 1 3.66 16.35 10.47 o -3 7 1 58.70 66.39 9.82 o -2 7 1 2295.64 2290.30 29.06 o -1 7 1 158.82 129.61 7.50 o 0 7 1 1081.29 995.23 16.69 o 1 7 1 54.65 95.91 5.71 o 2 7 1 248.86 311.81 9.52 o 3 7 1 476.35 489.00 12.29 o 4 7 1 335.88 354.81 19.39 o 5 7 1 41.41 26.80 21.90 o 6 7 1 22.00 20.75 23.39 o 7 7 1 11.56 26.43 31.43 o 8 7 1 372.78 411.44 60.88 o 9 7 1 24.92 2.64 76.07 o -9 8 1 0.70 -79.17 93.23 o -8 8 1 386.84 336.12 80.12 o -7 8 1 53.92 69.00 35.92 o -6 8 1 1528.17 1453.34 56.47 o -5 8 1 157.48 140.24 26.53 o -4 8 1 888.35 916.09 20.34 o -3 8 1 1.96 -1.99 8.58 o -2 8 1 8.58 6.46 7.14 o -1 8 1 0.09 2.07 7.59 o 0 8 1 133.51 130.90 8.29 o 1 8 1 249.32 278.40 8.32 o 2 8 1 1768.83 1729.12 22.66 o 3 8 1 636.13 682.11 14.75 o 4 8 1 1589.29 1572.42 31.08 o 5 8 1 85.41 129.55 23.54 o 6 8 1 889.14 918.19 40.03 o 7 8 1 0.85 -29.15 31.46 o 8 8 1 154.64 70.93 77.23 o 9 8 1 18.92 120.70 82.10 o -9 9 1 22.09 105.11 103.88 o -8 9 1 133.65 111.46 50.80 o -7 9 1 87.67 111.51 37.91 o -6 9 1 3.02 35.37 45.02 o -5 9 1 1033.55 943.93 38.35 o -4 9 1 1550.99 1585.02 31.35 o -3 9 1 3040.56 3021.59 41.99 o -2 9 1 503.21 479.60 13.03 o -1 9 1 6907.28 6745.41 74.53 o 0 9 1 1625.35 1521.15 19.95 o 1 9 1 7243.93 7145.68 71.14 o 2 9 1 3579.69 3603.82 41.30 o 3 9 1 3704.82 3679.85 44.37 o 4 9 1 610.63 643.87 20.76 o 5 9 1 442.22 423.69 44.62 o 6 9 1 38.56 38.77 25.34 o 7 9 1 11.11 40.79 36.16 o 8 9 1 98.66 24.54 51.21 o 9 9 1 72.10 277.73 127.19 o -9 10 1 16.61 110.36 109.78 o -8 10 1 1.07 47.31 49.12 o -7 10 1 389.47 460.79 71.59 o -6 10 1 32.11 61.32 35.68 o -5 10 1 408.19 419.79 31.37 o -4 10 1 0.14 -12.09 15.06 o -3 10 1 386.95 389.85 16.85 o -2 10 1 85.28 102.50 11.40 o -1 10 1 161.59 171.69 10.28 o 0 10 1 5352.83 5579.68 56.85 o 1 10 1 179.85 181.82 9.03 o 2 10 1 290.04 298.35 12.13 o 3 10 1 1317.63 1277.05 22.57 o 4 10 1 37.37 54.59 15.25 o 5 10 1 417.81 457.09 36.25 o 6 10 1 63.20 144.52 28.29 o 7 10 1 207.86 318.03 50.80 o 8 10 1 5.39 -30.17 60.18 o -8 11 1 75.45 -47.29 47.29 o -7 11 1 15.23 63.63 56.31 o -6 11 1 160.60 212.37 37.97 o -5 11 1 224.45 264.23 30.06 o -4 11 1 11.31 9.91 14.48 o -3 11 1 2259.11 2258.66 34.24 o -2 11 1 170.44 169.01 10.89 o -1 11 1 4206.94 4011.76 43.60 o 0 11 1 402.50 411.73 13.21 o 1 11 1 3857.52 3740.56 46.92 o 2 11 1 664.19 670.32 16.42 o 3 11 1 1436.25 1372.19 23.96 o 4 11 1 185.53 138.29 16.57 o 5 11 1 25.03 47.54 25.61 o 6 11 1 829.79 807.72 45.41 o 7 11 1 9.96 70.75 62.33 o 8 11 1 116.86 14.81 66.95 o -8 12 1 183.40 149.85 56.91 o -7 12 1 138.65 164.38 45.12 o -6 12 1 390.93 326.16 51.85 o -5 12 1 86.19 77.68 36.22 o -4 12 1 2901.64 2862.25 47.98 o -3 12 1 78.19 96.16 14.37 o -2 12 1 3102.30 2981.98 36.43 o -1 12 1 13.35 19.91 9.43 o 0 12 1 21.87 33.87 13.18 o 1 12 1 790.02 804.21 18.96 o 2 12 1 1855.75 1720.82 27.62 o 3 12 1 516.03 506.27 17.83 o 4 12 1 421.84 391.65 22.45 o 5 12 1 135.94 162.40 33.40 o 6 12 1 740.87 724.86 45.45 o 7 12 1 184.39 112.08 71.06 o 8 12 1 399.18 300.15 82.54 o -8 13 1 6.93 148.36 245.92 o -7 13 1 8.02 -12.80 70.30 o -6 13 1 7.97 5.33 33.34 o -5 13 1 234.06 220.48 28.22 o -4 13 1 580.64 603.79 24.99 o -3 13 1 114.25 104.33 17.43 o -2 13 1 184.55 212.23 14.40 o -1 13 1 587.92 592.11 18.75 o 0 13 1 1649.25 1669.10 28.10 o 1 13 1 959.80 932.40 21.50 o 2 13 1 214.92 234.15 14.77 o 3 13 1 169.91 178.84 15.36 o 4 13 1 186.45 178.64 21.18 o 5 13 1 18.14 -26.22 26.22 o 6 13 1 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