#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013426.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_2013426_Fobs loop_ _publ_author_name 'Brisdon, Alan K.' 'Crossley, Ian R.' 'Pritchard, Robin G.' 'Warren, John E.' _publ_section_title ; Tricarbonyl(\h^6^-chlorobenzene)chromium ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m322 _journal_page_last m324 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1159 _cell_length_b 10.7627 _cell_length_c 12.1055 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file fg1692Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FG1692 with riding H atoms' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.92 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 1262.95 1100.11 90.90 o 4 0 0 1.50 0.00 37.28 o 6 0 0 788.72 683.65 109.93 o 8 0 0 331.97 498.89 207.17 o 1 1 0 2968.38 3104.91 83.96 o 2 1 0 796.93 799.02 40.89 o 3 1 0 979.39 825.75 36.77 o 4 1 0 93.75 44.84 29.87 o 5 1 0 1860.05 1963.93 116.08 o 6 1 0 413.36 321.54 52.25 o 7 1 0 1450.29 1440.53 141.42 o 8 1 0 181.28 264.57 105.85 o 9 1 0 49.33 0.00 133.18 o 0 2 0 15109.96 15104.23 479.26 o 1 2 0 1399.40 1407.03 39.41 o 2 2 0 10.37 14.86 7.81 o 3 2 0 100.12 109.85 25.01 o 4 2 0 7789.59 7783.66 233.70 o 5 2 0 161.59 186.22 44.14 o 6 2 0 1922.88 2060.07 99.98 o 7 2 0 172.96 62.93 109.93 o 8 2 0 0.10 0.00 112.75 o 9 2 0 128.31 334.71 173.35 o 1 3 0 5263.42 4917.15 149.68 o 2 3 0 29.91 36.42 20.44 o 3 3 0 318.58 313.56 20.95 o 4 3 0 327.67 382.80 39.38 o 5 3 0 215.19 195.79 45.31 o 6 3 0 247.88 130.45 61.64 o 7 3 0 44.74 29.60 111.84 o 8 3 0 149.73 0.00 91.15 o 9 3 0 525.54 669.30 167.31 o 0 4 0 2067.15 2205.61 147.98 o 1 4 0 71.67 33.37 13.65 o 2 4 0 5.22 0.00 14.38 o 3 4 0 1086.32 1159.04 84.83 o 4 4 0 3025.45 3309.30 103.74 o 5 4 0 146.52 163.07 42.90 o 6 4 0 1348.55 1497.48 207.17 o 7 4 0 148.44 101.16 99.36 o 8 4 0 12.22 0.00 150.09 o 1 5 0 1192.77 1248.85 53.74 o 2 5 0 2953.14 2911.24 172.60 o 3 5 0 14.49 0.00 17.59 o 4 5 0 337.16 332.17 31.71 o 5 5 0 310.09 248.58 73.84 o 6 5 0 7.57 73.69 81.17 o 7 5 0 46.92 48.93 100.10 o 8 5 0 142.12 287.49 181.80 o 0 6 0 3993.12 4060.68 196.60 o 1 6 0 2100.44 2159.14 70.05 o 2 6 0 340.86 336.84 36.77 o 3 6 0 311.36 317.51 77.83 o 4 6 0 28.45 23.37 23.83 o 5 6 0 1.13 0.00 36.19 o 6 6 0 80.45 158.74 97.44 o 7 6 0 341.43 465.37 122.58 o 8 6 0 91.83 141.34 126.89 o 1 7 0 114.16 66.50 36.17 o 2 7 0 3892.21 4061.59 109.42 o 3 7 0 1435.06 1487.88 89.70 o 4 7 0 419.72 360.96 56.34 o 5 7 0 721.86 715.52 104.87 o 6 7 0 42.04 62.43 62.76 o 7 7 0 201.90 178.14 125.15 o 0 8 0 1938.47 1870.14 120.39 o 1 8 0 291.98 287.14 46.27 o 2 8 0 303.31 333.05 52.84 o 3 8 0 1613.28 1725.92 89.79 o 4 8 0 72.99 0.00 55.25 o 5 8 0 109.99 112.04 77.73 o 6 8 0 0.43 66.53 84.85 o 7 8 0 47.23 2.32 139.52 o 1 9 0 788.60 701.86 61.79 o 2 9 0 1616.61 1746.06 111.13 o 3 9 0 94.90 44.39 62.78 o 4 9 0 137.79 176.00 156.44 o 5 9 0 137.86 5.80 80.33 o 6 9 0 579.72 626.99 148.31 o 7 9 0 0.03 67.09 171.42 o 0 10 0 123.88 88.79 135.30 o 1 10 0 30.81 26.38 41.05 o 2 10 0 901.88 921.84 128.95 o 3 10 0 660.71 717.56 122.58 o 4 10 0 105.36 0.00 93.47 o 5 10 0 25.89 0.00 131.44 o 6 10 0 249.38 365.64 186.03 o 1 11 0 10.00 0.00 88.79 o 2 11 0 1174.36 1466.41 152.21 o 3 11 0 73.48 97.06 105.34 o 4 11 0 328.23 167.33 138.06 o 5 11 0 0.58 90.69 123.45 o 0 12 0 6.18 0.00 177.58 o 1 12 0 319.01 251.23 112.55 o 2 12 0 3.70 0.00 92.68 o 3 12 0 45.83 0.00 115.72 o 4 12 0 1.02 73.46 136.08 o 1 13 0 170.00 316.77 118.06 o 2 13 0 499.68 174.11 129.92 o 3 13 0 6.61 142.96 141.13 o 1 0 1 845.87 827.17 39.66 o 2 0 1 147.72 140.83 32.35 o 3 0 1 923.25 973.96 44.62 o 4 0 1 2592.52 2623.26 129.38 o 5 0 1 4.44 0.00 31.07 o 6 0 1 2.06 13.30 24.46 o 7 0 1 442.22 524.41 85.17 o 8 0 1 35.80 0.00 100.89 o 9 0 1 16.45 0.00 177.58 o -9 1 1 50.74 108.19 107.84 o -8 1 1 26.00 15.56 58.74 o -7 1 1 1088.12 1071.10 87.93 o -6 1 1 601.45 587.71 44.60 o -5 1 1 106.26 114.16 27.95 o -4 1 1 665.59 681.61 33.26 o -3 1 1 3358.96 3345.36 73.35 o -2 1 1 6460.20 6019.33 181.04 o -1 1 1 5308.67 5039.30 89.84 o 1 1 1 5245.39 5240.71 130.88 o 2 1 1 6758.77 6382.86 161.80 o 3 1 1 3300.50 3342.09 156.96 o 4 1 1 661.80 621.49 41.79 o 5 1 1 110.43 82.62 38.36 o 6 1 1 566.83 549.46 34.33 o 7 1 1 1086.69 1231.37 135.96 o 8 1 1 26.42 80.91 192.37 o 9 1 1 42.53 126.75 138.99 o -9 2 1 107.61 134.15 107.21 o -8 2 1 261.92 122.72 82.21 o -7 2 1 177.91 130.09 50.60 o -6 2 1 490.42 489.36 44.30 o -5 2 1 47.99 45.25 21.22 o -4 2 1 2377.75 2395.62 71.32 o -3 2 1 1046.06 1011.19 39.70 o -2 2 1 3189.26 3134.13 54.50 o -1 2 1 2649.46 2557.59 57.38 o 1 2 1 2631.99 2541.17 58.77 o 2 2 1 2768.35 2575.62 82.75 o 3 2 1 1004.39 994.91 84.61 o 4 2 1 2261.01 2279.09 81.91 o 5 2 1 57.36 65.05 31.30 o 6 2 1 500.76 577.29 68.86 o 7 2 1 189.51 175.14 86.35 o 8 2 1 298.11 222.06 156.44 o 9 2 1 109.23 87.47 169.63 o -8 3 1 263.78 305.89 98.65 o -7 3 1 233.28 52.76 107.63 o -6 3 1 240.54 190.33 53.06 o -5 3 1 300.59 308.90 35.36 o -4 3 1 631.42 664.34 38.83 o -3 3 1 5993.21 6023.01 100.70 o -2 3 1 885.65 885.74 21.39 o -1 3 1 2018.51 1987.55 41.42 o 0 3 1 996.96 955.80 34.64 o 1 3 1 2217.68 2282.36 74.76 o 2 3 1 881.98 922.31 40.89 o 3 3 1 6059.49 6154.12 256.30 o 4 3 1 713.10 713.98 58.29 o 5 3 1 291.25 280.85 60.21 o 6 3 1 234.51 335.79 62.62 o 7 3 1 263.43 179.69 77.73 o 8 3 1 267.32 136.03 247.33 o -8 4 1 312.55 379.88 91.50 o -7 4 1 147.10 265.39 107.63 o -6 4 1 257.29 150.81 103.14 o -5 4 1 1454.10 1553.07 59.98 o -4 4 1 151.36 154.72 30.59 o -3 4 1 320.06 333.06 16.95 o -2 4 1 1595.65 1613.52 45.34 o -1 4 1 3261.56 3363.43 52.10 o 0 4 1 3718.47 3658.23 95.74 o 1 4 1 3376.91 3553.25 109.26 o 2 4 1 1808.97 1781.66 58.57 o 3 4 1 326.54 312.54 49.43 o 4 4 1 139.69 106.07 35.53 o 5 4 1 1417.14 1407.53 76.02 o 6 4 1 225.81 159.82 62.98 o 7 4 1 136.73 303.71 183.92 o 8 4 1 306.78 545.40 173.35 o -8 5 1 45.61 0.00 91.25 o -7 5 1 567.87 503.12 133.04 o -6 5 1 86.25 67.04 103.14 o -5 5 1 894.84 852.74 50.99 o -4 5 1 97.79 117.84 16.88 o -3 5 1 1651.29 1820.03 78.17 o -2 5 1 2841.77 3040.25 68.61 o -1 5 1 961.66 987.25 42.30 o 0 5 1 3221.06 3009.02 93.37 o 1 5 1 886.42 827.41 47.60 o 2 5 1 2862.69 2953.92 116.35 o 3 5 1 1607.54 1718.33 54.52 o 4 5 1 117.09 107.81 35.63 o 5 5 1 885.21 846.84 64.53 o 6 5 1 93.03 89.58 118.38 o 7 5 1 616.86 452.75 130.02 o 8 5 1 50.37 1.44 132.94 o -8 6 1 41.29 149.63 96.75 o -7 6 1 376.46 170.27 104.64 o -6 6 1 132.99 14.14 46.94 o -5 6 1 1465.52 1609.73 69.71 o -4 6 1 279.65 301.43 23.02 o -3 6 1 445.35 495.83 36.64 o -2 6 1 351.59 391.38 43.58 o -1 6 1 1043.73 1051.49 37.11 o 0 6 1 689.45 668.62 46.38 o 1 6 1 1107.63 1106.94 53.50 o 2 6 1 391.13 390.04 40.69 o 3 6 1 473.91 505.82 67.13 o 4 6 1 301.95 378.94 55.98 o 5 6 1 1410.34 1554.97 87.61 o 6 6 1 144.70 7.25 63.42 o 7 6 1 382.29 504.15 127.97 o 8 6 1 30.46 172.54 238.88 o -7 7 1 115.93 137.67 81.83 o -6 7 1 488.89 409.61 61.92 o -5 7 1 245.56 167.10 35.74 o -4 7 1 528.99 542.19 41.63 o -3 7 1 744.81 772.23 40.72 o -2 7 1 533.01 535.65 44.44 o -1 7 1 545.95 556.60 38.26 o 0 7 1 839.09 866.29 57.98 o 1 7 1 599.11 603.59 46.53 o 2 7 1 551.21 521.32 46.38 o 3 7 1 782.49 826.94 59.80 o 4 7 1 487.68 560.91 96.42 o 5 7 1 226.78 225.59 91.33 o 6 7 1 473.71 440.99 109.92 o 7 7 1 99.48 7.03 114.61 o -7 8 1 38.40 0.00 133.04 o -6 8 1 150.28 73.99 113.60 o -5 8 1 406.46 333.36 62.12 o -4 8 1 267.22 355.21 39.60 o -3 8 1 182.55 170.89 34.44 o -2 8 1 94.64 43.91 27.31 o -1 8 1 2689.00 2825.15 90.05 o 0 8 1 0.27 20.65 36.59 o 1 8 1 2630.35 2732.68 104.65 o 2 8 1 76.20 72.20 46.42 o 3 8 1 170.13 160.62 48.63 o 4 8 1 294.75 259.22 71.56 o 5 8 1 375.52 267.49 96.16 o 6 8 1 165.40 115.75 200.83 o 7 8 1 49.90 195.78 147.26 o -7 9 1 16.62 0.00 111.98 o -6 9 1 212.42 84.56 92.68 o -5 9 1 0.44 34.60 68.90 o -4 9 1 996.80 1034.30 134.53 o -3 9 1 60.37 140.09 46.36 o -2 9 1 62.25 61.06 31.98 o -1 9 1 459.37 490.69 38.04 o 0 9 1 57.19 72.26 42.51 o 1 9 1 456.53 454.05 51.33 o 2 9 1 63.88 66.77 65.98 o 3 9 1 55.79 86.53 66.82 o 4 9 1 978.48 1078.46 135.30 o 5 9 1 1.43 0.00 139.52 o 6 9 1 205.96 249.07 125.90 o 7 9 1 14.06 0.00 184.70 o -6 10 1 14.29 0.00 79.08 o -5 10 1 633.17 759.15 119.42 o -4 10 1 122.09 51.02 61.74 o -3 10 1 267.07 240.41 75.42 o -2 10 1 249.30 251.31 89.69 o -1 10 1 479.56 506.60 39.14 o 0 10 1 0.97 50.74 114.16 o 1 10 1 478.94 431.84 56.94 o 2 10 1 262.73 304.53 104.50 o 3 10 1 268.04 109.93 101.47 o 4 10 1 111.55 153.63 102.36 o 5 10 1 634.23 469.52 302.29 o 6 10 1 10.17 38.55 122.61 o -5 11 1 141.98 95.70 87.60 o -4 11 1 83.58 7.29 73.78 o -3 11 1 373.51 287.49 95.67 o -2 11 1 155.56 212.45 72.98 o -1 11 1 40.69 31.05 31.04 o 0 11 1 875.88 1138.28 143.87 o 1 11 1 31.23 132.78 63.99 o 2 11 1 138.53 56.43 96.50 o 3 11 1 370.86 272.92 110.68 o 4 11 1 119.96 0.00 141.18 o 5 11 1 138.34 0.00 156.44 o -4 12 1 75.69 111.84 116.59 o -3 12 1 139.43 215.63 122.57 o -2 12 1 437.37 372.35 72.38 o -1 12 1 270.87 68.29 63.31 o 0 12 1 528.70 575.52 336.11 o 1 12 1 285.17 389.06 78.83 o 2 12 1 444.92 503.42 124.61 o 3 12 1 142.54 0.00 143.75 o 4 12 1 62.25 0.00 178.64 o -3 13 1 37.86 31.27 176.38 o -2 13 1 79.72 0.00 113.60 o -1 13 1 171.36 92.86 87.25 o 0 13 1 347.86 126.84 211.40 o 1 13 1 175.49 102.42 119.13 o 2 13 1 80.70 127.64 194.49 o 3 13 1 36.11 0.00 171.23 o 0 0 2 9716.74 10764.24 520.03 o 2 0 2 106.74 100.10 12.12 o 3 0 2 100.66 72.27 17.72 o 4 0 2 915.51 856.08 54.94 o 5 0 2 2700.87 2808.06 81.92 o 6 0 2 1383.18 1474.94 69.70 o 7 0 2 405.00 411.41 102.33 o 8 0 2 90.28 217.72 141.64 o 9 0 2 40.57 0.00 281.15 o -9 1 2 167.36 140.81 96.62 o -8 1 2 76.92 0.00 140.51 o -7 1 2 101.62 169.12 110.62 o -6 1 2 261.71 293.48 54.01 o -5 1 2 1082.32 1021.89 47.53 o -4 1 2 911.36 892.01 35.01 o -3 1 2 14.43 28.59 18.83 o -2 1 2 8641.51 8806.49 150.73 o -1 1 2 1167.50 1152.82 20.23 o 0 1 2 14335.41 13740.10 253.75 o 1 1 2 1152.47 1155.31 29.12 o 2 1 2 8681.56 8742.69 173.75 o 3 1 2 14.37 54.76 18.87 o 4 1 2 951.28 849.59 49.15 o 5 1 2 1047.46 1147.18 96.22 o 6 1 2 241.41 278.78 46.48 o 7 1 2 98.23 83.42 21.93 o 8 1 2 76.57 15.83 94.13 o 9 1 2 153.14 0.00 274.81 o -9 2 2 95.24 72.45 85.60 o -8 2 2 246.44 292.13 76.96 o -7 2 2 37.22 24.46 48.05 o -6 2 2 806.44 662.48 52.62 o -5 2 2 824.15 826.92 43.80 o -4 2 2 1321.79 1418.29 43.35 o -3 2 2 52.44 51.10 15.93 o -2 2 2 1608.41 1684.19 32.90 o -1 2 2 2837.40 2941.94 41.06 o 0 2 2 8150.37 8107.90 187.41 o 1 2 2 3106.85 3152.17 66.65 o 2 2 2 1713.49 1732.74 44.70 o 3 2 2 66.45 55.00 20.49 o 4 2 2 1270.58 1257.75 47.18 o 5 2 2 781.28 767.10 60.64 o 6 2 2 756.53 742.43 75.88 o 7 2 2 37.62 0.00 100.11 o 8 2 2 247.53 317.31 143.87 o 9 2 2 85.69 209.54 179.38 o -8 3 2 38.76 205.88 209.27 o -7 3 2 113.22 223.54 63.91 o -6 3 2 1400.04 1421.61 68.29 o -5 3 2 591.18 669.48 43.15 o -4 3 2 4666.92 4851.72 90.83 o -3 3 2 1300.04 1336.01 44.80 o -2 3 2 1626.73 1560.94 32.30 o -1 3 2 1780.26 1758.22 35.01 o 0 3 2 2596.62 2513.79 61.71 o 1 3 2 1895.63 1842.74 52.49 o 2 3 2 1653.88 1724.71 83.52 o 3 3 2 1321.45 1422.63 57.23 o 4 3 2 4735.09 4766.33 164.77 o 5 3 2 525.22 525.16 64.49 o 6 3 2 1408.03 1341.39 158.72 o 7 3 2 131.68 263.71 96.16 o 8 3 2 33.23 0.00 129.32 o -8 4 2 116.01 113.59 70.23 o -7 4 2 367.53 348.29 94.01 o -6 4 2 193.97 251.45 100.43 o -5 4 2 24.25 16.79 33.84 o -4 4 2 1585.03 1621.03 61.78 o -3 4 2 1244.61 1269.14 30.20 o -2 4 2 286.37 252.15 19.02 o -1 4 2 2865.35 2666.51 51.90 o 0 4 2 8203.77 8257.21 314.88 o 1 4 2 2785.99 2721.13 67.26 o 2 4 2 250.79 218.55 33.19 o 3 4 2 1159.09 1171.58 59.06 o 4 4 2 1546.88 1585.10 67.26 o 5 4 2 17.43 68.15 45.62 o 6 4 2 222.71 200.83 64.07 o 7 4 2 417.02 381.20 89.68 o 8 4 2 124.51 119.79 155.91 o -8 5 2 217.45 399.08 210.76 o -7 5 2 630.58 697.61 149.48 o -6 5 2 385.69 446.31 89.69 o -5 5 2 287.08 258.11 33.60 o -4 5 2 420.63 467.13 26.14 o -3 5 2 743.92 774.25 26.52 o -2 5 2 1097.62 1123.58 69.23 o -1 5 2 780.78 739.67 26.60 o 0 5 2 487.97 472.23 40.50 o 1 5 2 801.95 755.73 50.65 o 2 5 2 1113.23 1051.16 51.58 o 3 5 2 703.59 764.86 48.50 o 4 5 2 363.14 363.97 45.07 o 5 5 2 244.87 232.62 42.83 o 6 5 2 385.26 262.94 105.70 o 7 5 2 681.35 741.33 205.06 o 8 5 2 238.99 237.73 186.03 o -8 6 2 34.79 54.33 83.85 o -7 6 2 153.55 62.01 125.57 o -6 6 2 171.94 337.38 52.68 o -5 6 2 1078.54 1083.61 55.67 o -4 6 2 1322.70 1526.43 70.26 o -3 6 2 1115.98 1085.33 40.72 o -2 6 2 1330.61 1344.95 56.10 o -1 6 2 567.53 560.49 56.53 o 0 6 2 3325.80 3421.78 105.93 o 1 6 2 641.96 618.78 43.83 o 2 6 2 1335.61 1351.27 77.02 o 3 6 2 1193.41 1096.35 72.45 o 4 6 2 1319.75 1368.14 59.28 o 5 6 2 1051.23 951.60 92.59 o 6 6 2 183.41 216.04 88.35 o 7 6 2 181.98 59.08 118.38 o 8 6 2 31.61 118.48 129.41 o -7 7 2 202.27 0.00 203.29 o -6 7 2 93.25 186.33 43.46 o -5 7 2 307.47 314.75 61.74 o -4 7 2 261.58 276.87 29.41 o -3 7 2 537.62 526.76 41.48 o -2 7 2 1409.27 1492.81 71.20 o -1 7 2 1038.85 1162.86 44.00 o 0 7 2 380.94 333.90 36.53 o 1 7 2 1029.11 1079.70 64.68 o 2 7 2 1335.82 1373.92 87.87 o 3 7 2 603.83 651.22 58.62 o 4 7 2 232.93 233.09 54.75 o 5 7 2 330.49 289.79 75.28 o 6 7 2 102.76 51.88 114.16 o 7 7 2 213.40 23.94 114.83 o -7 8 2 76.89 75.74 111.80 o -6 8 2 395.08 460.61 165.92 o -5 8 2 12.83 158.82 86.70 o -4 8 2 641.15 729.37 52.59 o -3 8 2 544.72 594.68 53.20 o -2 8 2 1104.16 1118.45 53.89 o -1 8 2 60.20 103.96 27.07 o 0 8 2 121.72 128.65 42.89 o 1 8 2 47.89 125.78 37.44 o 2 8 2 1144.88 1151.43 71.59 o 3 8 2 558.77 597.34 55.51 o 5 8 2 18.96 0.00 89.40 o 6 8 2 397.34 341.12 121.59 o 7 8 2 80.77 231.10 251.56 o -6 9 2 98.26 84.27 76.62 o -5 9 2 92.68 0.00 98.65 o -4 9 2 199.79 238.47 101.64 o -3 9 2 648.40 671.77 113.60 o -2 9 2 600.88 538.11 74.18 o -1 9 2 54.39 33.17 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