#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203463.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_2203463_Fobs loop_ _publ_author_name 'Mohamed, E. Mothi' 'Panchanatheswaran, Krishnaswamy' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Octabenzyldichlorodi-\m~2~-hydroxo-di-\m~3~-oxo-tetratin toluene disolvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m489 _journal_page_last m491 _journal_volume 60 _journal_year 2004 _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 96.673 _cell_angle_gamma 90.000 _cell_length_a 10.0738 _cell_length_b 15.5680 _cell_length_c 20.3943 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file lh6189Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100' _shelx_refln_list_code 4 _shelx_f_calc_maximum 420.65 _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 37386.66 36920.58 845.54 o 4 0 0 174.30 243.97 36.78 o 6 0 0 1364.83 1322.69 63.83 o 8 0 0 77.02 145.37 64.97 o 10 0 0 2103.46 2130.89 173.23 o 12 0 0 2600.59 2829.37 249.87 o 2 1 0 8646.92 8029.66 107.04 o 3 1 0 2327.60 2385.80 52.01 o 4 1 0 2515.48 2832.84 46.93 o 5 1 0 5151.52 5361.15 78.40 o 6 1 0 21898.23 21193.23 336.06 o 7 1 0 784.97 818.07 54.39 o 8 1 0 3649.22 3640.05 148.87 o 9 1 0 1833.40 1805.76 111.88 o 10 1 0 127.26 53.81 71.79 o 11 1 0 165.83 71.26 106.80 o 12 1 0 144.19 35.71 121.37 o 1 2 0 3414.00 3070.56 98.21 o 2 2 0 45.20 0.00 77.23 o 3 2 0 14954.47 14690.55 217.15 o 4 2 0 1.07 0.00 26.47 o 5 2 0 13122.14 12278.88 187.72 o 6 2 0 851.23 844.14 37.18 o 7 2 0 36881.15 36628.33 473.79 o 8 2 0 352.63 418.45 53.31 o 9 2 0 4391.02 4510.84 141.51 o 10 2 0 107.30 176.50 99.79 o 11 2 0 211.54 70.99 92.63 o 12 2 0 136.30 30.93 101.25 o 1 3 0 31916.96 31951.09 391.58 o 2 3 0 3564.03 3333.40 77.54 o 3 3 0 8680.46 8413.45 148.87 o 4 3 0 8347.22 8333.83 110.99 o 5 3 0 955.61 871.65 36.55 o 6 3 0 44471.72 44733.99 670.60 o 7 3 0 555.81 691.13 49.85 o 8 3 0 13936.53 13879.93 384.20 o 9 3 0 1718.92 1473.92 114.56 o 10 3 0 875.75 775.71 68.52 o 11 3 0 321.30 247.71 106.05 o 12 3 0 0.76 78.00 113.88 o 0 4 0 176944.28 167237.59 2639.24 o 1 4 0 1.62 95.54 41.12 o 2 4 0 7078.91 6535.12 82.55 o 3 4 0 243.43 237.10 25.61 o 4 4 0 260.93 230.28 24.47 o 5 4 0 6059.48 5864.08 95.17 o 6 4 0 23.82 47.10 24.41 o 7 4 0 7096.12 7167.29 170.85 o 8 4 0 13169.78 13337.26 302.70 o 9 4 0 896.63 924.08 49.59 o 10 4 0 3265.48 3015.84 110.49 o 11 4 0 623.61 709.72 81.43 o 12 4 0 1177.19 955.81 117.10 o 1 5 0 39713.74 38467.42 671.74 o 2 5 0 3297.72 3122.43 62.97 o 3 5 0 3347.38 3118.54 63.53 o 4 5 0 2497.17 2394.98 48.78 o 5 5 0 2060.35 2149.66 62.73 o 6 5 0 2217.98 2215.56 52.46 o 7 5 0 4104.97 3944.59 107.69 o 8 5 0 328.03 347.97 49.98 o 9 5 0 3816.82 3400.29 120.69 o 10 5 0 111.99 0.01 64.74 o 11 5 0 599.44 596.77 94.70 o 12 5 0 717.87 544.64 106.49 o 0 6 0 36586.56 35266.67 738.12 o 1 6 0 24189.65 23629.75 347.77 o 2 6 0 17036.34 17716.20 292.69 o 3 6 0 340.45 348.55 26.57 o 4 6 0 1645.23 1670.71 39.36 o 5 6 0 18256.09 18129.89 249.83 o 6 6 0 61.54 129.04 41.08 o 7 6 0 15145.84 14923.34 249.34 o 8 6 0 1251.40 1140.12 88.02 o 9 6 0 3195.24 2875.64 143.19 o 10 6 0 32.20 90.18 55.36 o 11 6 0 83.14 183.50 133.03 o 12 6 0 1029.61 814.82 145.42 o 1 7 0 1048.11 1061.26 56.96 o 2 7 0 10356.66 10030.65 375.38 o 3 7 0 2470.72 2515.86 59.29 o 4 7 0 6482.72 6460.10 154.96 o 5 7 0 1321.38 1391.53 63.71 o 6 7 0 25219.17 25549.79 343.89 o 7 7 0 14.31 148.90 42.04 o 8 7 0 13645.95 13901.00 309.26 o 9 7 0 351.65 275.95 61.44 o 10 7 0 943.13 992.78 132.79 o 11 7 0 185.54 325.46 83.63 o 12 7 0 30.47 140.66 203.60 o 0 8 0 65759.50 72998.78 1652.47 o 1 8 0 534.22 591.89 29.57 o 2 8 0 1289.55 1345.23 44.37 o 3 8 0 41.68 69.69 26.09 o 4 8 0 4492.31 4690.36 122.51 o 5 8 0 9153.40 9601.72 221.63 o 6 8 0 573.30 510.44 36.98 o 7 8 0 10703.15 11085.27 222.03 o 8 8 0 1293.05 1276.07 89.69 o 9 8 0 2112.73 2029.57 158.79 o 10 8 0 609.64 457.17 82.28 o 11 8 0 735.17 430.17 104.00 o 1 9 0 27090.53 28303.40 590.16 o 2 9 0 1395.24 1375.45 59.00 o 3 9 0 13.74 24.03 24.90 o 4 9 0 3403.29 3485.83 96.63 o 5 9 0 156.30 127.54 32.20 o 6 9 0 675.80 692.08 65.97 o 7 9 0 767.26 803.34 58.50 o 8 9 0 654.98 763.88 68.51 o 9 9 0 1135.06 1291.67 107.09 o 10 9 0 1218.14 1354.66 153.81 o 11 9 0 2.37 149.31 112.77 o 0 10 0 55515.10 59435.89 1532.74 o 1 10 0 1490.02 1854.93 78.82 o 2 10 0 7036.68 7517.11 178.68 o 3 10 0 4835.69 4906.03 122.90 o 4 10 0 80.91 166.45 28.37 o 5 10 0 56.58 -7.78 39.35 o 6 10 0 1748.45 1427.52 72.18 o 7 10 0 2832.41 2747.86 116.92 o 8 10 0 1754.73 1572.47 103.10 o 9 10 0 33.94 45.50 85.84 o 10 10 0 423.48 217.25 87.14 o 11 10 0 675.99 485.79 128.17 o 1 11 0 4017.12 4317.74 167.52 o 2 11 0 5773.91 6179.79 114.91 o 3 11 0 3129.45 3108.34 79.95 o 4 11 0 109.55 78.70 53.32 o 5 11 0 2515.94 2487.72 79.29 o 6 11 0 9466.72 9892.77 311.05 o 7 11 0 750.03 689.81 99.27 o 8 11 0 2588.50 2437.65 128.79 o 9 11 0 3.74 49.28 76.24 o 10 11 0 145.61 18.45 80.35 o 0 12 0 1542.08 1552.11 163.57 o 1 12 0 427.85 491.42 68.23 o 2 12 0 479.86 528.96 57.38 o 3 12 0 740.79 787.84 81.51 o 4 12 0 4403.48 4542.08 162.72 o 5 12 0 2274.09 2427.24 95.44 o 6 12 0 1639.16 1601.17 112.00 o 7 12 0 9532.79 9804.70 654.38 o 8 12 0 895.23 821.56 90.85 o 9 12 0 1069.05 1235.57 111.41 o 10 12 0 118.13 122.01 105.04 o 1 13 0 6506.28 6793.90 351.41 o 2 13 0 1981.20 1899.26 89.50 o 3 13 0 198.65 154.08 58.15 o 4 13 0 949.90 981.63 84.93 o 5 13 0 1239.01 1272.93 70.15 o 6 13 0 5004.54 4937.39 235.76 o 7 13 0 310.87 376.01 78.40 o 8 13 0 2267.18 2303.79 129.05 o 9 13 0 664.90 692.29 111.03 o 0 14 0 26288.16 29965.35 2144.73 o 1 14 0 2493.56 2938.59 214.20 o 2 14 0 5738.95 5447.43 166.59 o 3 14 0 1926.74 1851.99 98.24 o 4 14 0 0.88 13.01 55.34 o 5 14 0 443.13 302.50 55.98 o 6 14 0 31.31 115.90 54.51 o 7 14 0 503.09 368.05 85.28 o 8 14 0 544.60 673.26 122.21 o 9 14 0 511.01 112.10 158.53 o 1 15 0 5184.04 5524.86 265.77 o 2 15 0 3303.74 3236.80 187.26 o 3 15 0 1998.65 1975.73 166.25 o 4 15 0 127.01 95.39 78.53 o 5 15 0 478.75 443.30 74.72 o 6 15 0 986.50 998.45 116.74 o 7 15 0 841.05 832.77 105.09 o 8 15 0 96.06 61.08 84.46 o 0 16 0 597.73 670.23 149.01 o 1 16 0 2921.24 2636.21 179.33 o 2 16 0 2183.13 1931.67 214.44 o 3 16 0 363.70 334.99 76.36 o 4 16 0 2409.67 2397.62 141.08 o 5 16 0 2398.63 2683.87 148.48 o 6 16 0 1049.98 1123.13 142.14 o 7 16 0 2241.14 2129.28 161.79 o 1 17 0 41.64 -82.50 93.73 o 2 17 0 17.21 63.04 106.54 o 3 17 0 1432.94 1516.02 153.91 o 4 17 0 1527.23 1704.79 192.22 o 5 17 0 976.10 1110.66 123.26 o 6 17 0 2004.34 1769.23 221.48 o 7 17 0 86.07 0.00 234.12 o 0 18 0 3170.39 3097.00 295.18 o 1 18 0 34.59 72.74 105.48 o 2 18 0 197.47 185.56 132.09 o 3 18 0 865.97 811.66 169.08 o 4 18 0 881.38 776.92 131.52 o 5 18 0 1149.33 1589.62 715.62 o 1 19 0 1474.48 1423.96 167.70 o 2 19 0 801.62 727.83 231.89 o 3 19 0 348.94 371.68 178.07 o 4 19 0 795.45 706.24 319.65 o 0 20 0 1253.17 657.69 219.16 o 1 20 0 587.94 564.22 135.02 o -13 0 1 2249.84 2972.05 337.84 o -11 0 1 5918.71 6447.80 327.91 o -9 0 1 3292.76 3310.49 205.94 o -7 0 1 3509.05 3192.51 89.37 o -5 0 1 3390.45 3468.33 99.59 o -3 0 1 17005.22 16728.32 321.35 o 3 0 1 53953.98 49020.34 875.61 o 5 0 1 6860.02 7109.05 169.76 o 7 0 1 2842.56 2855.03 140.03 o 9 0 1 1513.83 1450.12 233.72 o 11 0 1 72.97 35.51 100.25 o -13 1 1 453.66 664.66 161.73 o -12 1 1 3654.17 4117.94 225.15 o -11 1 1 14.31 127.90 101.67 o -10 1 1 423.02 465.64 82.41 o -9 1 1 94.06 116.93 61.00 o -8 1 1 2984.83 3023.08 104.04 o -7 1 1 4182.94 4322.81 113.45 o -6 1 1 482.21 519.79 28.77 o -5 1 1 27924.56 26457.57 456.20 o -4 1 1 35.60 76.52 31.20 o -3 1 1 9345.59 9980.97 207.69 o -2 1 1 211.36 405.70 55.97 o 2 1 1 136668.63 123399.42 1902.56 o 3 1 1 7670.78 8389.21 111.88 o 4 1 1 705.94 836.68 23.99 o 5 1 1 937.41 901.25 24.14 o 6 1 1 10.73 90.76 25.66 o 7 1 1 9271.40 9053.33 155.66 o 8 1 1 205.10 288.85 54.57 o 9 1 1 5367.50 5683.55 187.31 o 10 1 1 395.25 642.39 123.88 o 11 1 1 160.76 125.60 92.07 o 12 1 1 143.13 197.28 106.83 o -12 2 1 202.54 274.16 112.85 o -11 2 1 17.51 92.34 104.05 o -10 2 1 19.08 54.05 72.00 o -9 2 1 11.44 -9.33 43.57 o -8 2 1 4439.43 4355.04 190.65 o -7 2 1 7.14 167.57 35.08 o -6 2 1 23777.66 22803.61 303.48 o -5 2 1 6516.44 7029.16 142.07 o -4 2 1 22350.17 20370.34 376.76 o -3 2 1 4562.06 4426.17 90.07 o -2 2 1 82200.63 73388.23 1111.49 o -1 2 1 1685.78 1692.77 40.33 o 1 2 1 3053.58 2819.10 46.74 o 2 2 1 181.94 212.61 34.18 o 3 2 1 2211.80 2333.96 52.70 o 4 2 1 1752.29 1828.22 41.67 o 5 2 1 0.27 0.00 25.81 o 6 2 1 14750.60 14889.62 201.69 o 7 2 1 36.96 119.93 32.73 o 8 2 1 35201.05 35060.54 896.62 o 9 2 1 25.62 14.27 53.65 o 10 2 1 3470.63 3562.57 199.61 o 11 2 1 223.69 274.81 82.62 o 12 2 1 36.89 -29.74 86.66 o -12 3 1 673.66 538.80 119.95 o -11 3 1 274.01 284.40 106.55 o -10 3 1 339.95 305.10 64.92 o -9 3 1 511.62 528.54 65.74 o -8 3 1 3026.92 3039.76 100.02 o -7 3 1 20523.46 20504.18 257.05 o -6 3 1 1109.93 1316.78 47.62 o -5 3 1 30484.86 29162.71 378.44 o -4 3 1 84.24 76.73 23.46 o -3 3 1 49.60 449.49 137.64 o -2 3 1 2327.21 2143.98 44.89 o -1 3 1 390.90 514.36 47.44 o 1 3 1 4646.43 4865.75 79.05 o 2 3 1 3108.32 2876.13 45.67 o 3 3 1 3554.34 3437.98 73.88 o 4 3 1 50.56 65.65 26.37 o 5 3 1 299.45 255.98 24.63 o 6 3 1 4522.46 4718.43 88.04 o 7 3 1 27153.85 26462.19 393.18 o 8 3 1 792.10 764.62 55.64 o 9 3 1 8108.01 8071.36 204.98 o 10 3 1 1611.26 1586.06 113.40 o 11 3 1 279.20 77.89 83.62 o 12 3 1 56.91 116.72 119.30 o -12 4 1 701.71 768.99 157.15 o -11 4 1 2307.42 2587.96 133.85 o -10 4 1 195.64 137.15 53.29 o -9 4 1 1643.95 1555.07 69.66 o -8 4 1 1441.79 1388.83 57.42 o -7 4 1 11175.41 10657.01 200.66 o -6 4 1 9780.74 9611.02 158.08 o -5 4 1 2283.27 2358.31 45.87 o -4 4 1 7773.85 7890.21 134.35 o -3 4 1 2.18 0.00 32.43 o -2 4 1 930.90 929.86 24.28 o -1 4 1 80315.07 76761.75 1013.65 o 0 4 1 1688.01 1662.14 33.78 o 1 4 1 32802.11 31492.83 434.10 o 2 4 1 137.75 229.73 28.00 o 3 4 1 14390.08 13735.19 268.38 o 4 4 1 15.66 17.04 25.32 o 5 4 1 9524.51 9453.47 158.41 o 6 4 1 2014.80 2064.46 46.38 o 7 4 1 1030.85 896.40 42.24 o 8 4 1 5357.05 5340.96 141.85 o 9 4 1 5728.49 5592.60 169.06 o 10 4 1 770.60 773.93 81.26 o 11 4 1 46.82 72.16 152.80 o 12 4 1 328.71 356.28 105.69 o -12 5 1 3575.38 3390.48 196.84 o -11 5 1 400.54 349.55 84.66 o -10 5 1 668.80 533.47 61.52 o -9 5 1 268.01 315.01 55.46 o -8 5 1 10118.33 10242.73 277.32 o -7 5 1 385.87 310.29 49.11 o -6 5 1 5536.51 5355.81 90.19 o -5 5 1 888.13 817.76 37.01 o -4 5 1 3493.37 3227.68 58.56 o -3 5 1 2326.43 2551.19 53.06 o -2 5 1 1839.53 1558.73 52.53 o -1 5 1 1132.76 1033.43 24.79 o 0 5 1 14026.41 13361.00 178.22 o 1 5 1 2428.38 2506.42 52.44 o 2 5 1 38300.09 35623.40 591.87 o 3 5 1 2893.65 2413.88 44.97 o 4 5 1 3837.75 3796.46 64.45 o 5 5 1 1597.33 1620.49 42.76 o 6 5 1 2121.37 2123.36 58.07 o 7 5 1 1453.70 1389.40 77.98 o 8 5 1 519.88 578.06 59.28 o 9 5 1 258.80 315.23 46.98 o 10 5 1 2740.22 2959.56 168.47 o 11 5 1 230.34 209.24 87.50 o 12 5 1 232.39 255.31 97.00 o -12 6 1 26.57 -99.88 99.88 o -11 6 1 1015.77 1168.31 121.40 o -10 6 1 377.74 409.09 53.49 o -9 6 1 43.25 74.75 36.74 o -8 6 1 2564.65 2411.22 89.05 o -7 6 1 2939.20 2881.35 86.98 o -6 6 1 16317.25 15963.00 210.36 o -5 6 1 400.84 507.25 27.19 o -4 6 1 11862.39 11255.87 218.75 o -3 6 1 715.96 651.62 24.19 o -2 6 1 6467.58 6798.80 185.92 o -1 6 1 21707.39 22299.18 412.42 o 0 6 1 8393.20 8072.29 112.73 o 1 6 1 23515.14 23387.82 403.63 o 2 6 1 3019.26 2941.45 63.15 o 3 6 1 19120.94 18859.36 399.23 o 4 6 1 1637.34 1368.64 46.56 o 5 6 1 683.62 683.47 33.43 o 6 6 1 13245.63 12671.80 193.53 o 7 6 1 1025.92 987.80 46.72 o 8 6 1 11397.63 11250.45 426.10 o 9 6 1 1526.34 1465.45 80.73 o 10 6 1 2412.87 2386.06 158.89 o 11 6 1 16.99 84.89 63.14 o 12 6 1 201.46 62.85 98.69 o -12 7 1 0.03 149.69 374.06 o -11 7 1 1.90 -22.92 74.89 o -10 7 1 224.72 297.20 66.56 o -9 7 1 350.74 273.39 72.89 o -8 7 1 61.20 96.25 48.50 o -7 7 1 20776.32 20793.24 341.38 o -6 7 1 67.12 109.91 31.73 o -5 7 1 37489.70 38587.86 704.55 o -4 7 1 3282.66 3399.19 84.57 o -3 7 1 6384.77 6118.97 140.20 o -2 7 1 9408.17 9659.49 192.79 o -1 7 1 1613.21 1405.10 54.18 o 0 7 1 1855.09 1967.39 65.26 o 1 7 1 2985.72 3127.30 61.47 o 2 7 1 3454.72 3655.03 105.57 o 3 7 1 6417.52 6322.61 128.22 o 4 7 1 3053.40 3195.33 90.62 o 5 7 1 4461.05 4487.68 104.60 o 6 7 1 1247.49 1341.29 53.69 o 7 7 1 19105.29 18584.05 379.13 o 8 7 1 410.13 462.26 75.29 o 9 7 1 7055.68 7159.27 309.20 o 10 7 1 22.39 29.35 76.39 o 11 7 1 299.87 117.02 84.58 o 12 7 1 15.98 -102.30 109.93 o -11 8 1 424.80 511.15 118.02 o -10 8 1 510.27 572.60 122.19 o -9 8 1 1360.66 1329.87 96.78 o -8 8 1 3658.62 3524.01 124.01 o -7 8 1 286.89 237.10 46.40 o -6 8 1 7634.47 7733.06 170.26 o -5 8 1 357.72 379.31 36.56 o -4 8 1 17589.55 18192.76 401.15 o -3 8 1 5005.83 4989.25 88.82 o -2 8 1 59.69 42.34 27.95 o -1 8 1 4634.23 4508.05 121.26 o 0 8 1 73.87 183.06 32.28 o 1 8 1 12391.73 12342.59 258.82 o 2 8 1 2821.97 3023.54 57.89 o 3 8 1 564.21 546.76 24.91 o 4 8 1 824.98 735.94 31.48 o 5 8 1 3667.01 3850.70 136.47 o 6 8 1 5877.76 6091.13 132.57 o 7 8 1 459.37 549.94 68.28 o 8 8 1 12957.17 13453.08 418.11 o 9 8 1 1859.81 1760.44 114.73 o 10 8 1 2863.04 2934.37 130.35 o 11 8 1 178.21 117.31 93.52 o -11 9 1 468.87 515.57 102.04 o -10 9 1 208.00 141.98 85.18 o -9 9 1 1410.47 1539.23 202.82 o -8 9 1 3900.72 4063.87 234.23 o -7 9 1 731.95 619.48 56.84 o -6 9 1 707.57 763.58 66.14 o -5 9 1 1381.09 1392.86 52.07 o -4 9 1 738.32 751.11 39.96 o -3 9 1 8650.61 9198.53 192.70 o -2 9 1 425.29 438.13 29.64 o -1 9 1 7.11 -9.58 27.08 o 0 9 1 17735.14 19235.73 438.82 o 1 9 1 715.66 838.37 34.46 o 2 9 1 41382.25 43786.36 1268.64 o 3 9 1 1101.82 1176.14 53.26 o 4 9 1 16.79 32.99 27.79 o 5 9 1 2162.61 1941.60 73.13 o 6 9 1 1320.23 1201.67 71.99 o 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