#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201984.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_2201984_Fobs loop_ _publ_author_name 'Burrow, Robert A.' 'Morel, Ademir F.' 'Graebner, Ilmar B.' 'Lough, Alan J.' 'Farrar, David H.' _publ_section_title ; Absolute configuration of diacetylated acrenol as its chloroform solvate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o350 _journal_page_last o352 _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 8.0961 _cell_length_b 11.2954 _cell_length_c 28.6841 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 1.0358 _[local]_cod_data_source_file fl6019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k9976 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.00 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 16300.23 16124.91 623.36 o 4 0 0 492.76 465.50 32.59 o 6 0 0 4.64 32.53 60.41 o 2 1 0 289.97 437.65 27.93 o 3 1 0 1177.86 967.09 37.38 o 4 1 0 1088.04 858.28 32.65 o 5 1 0 2171.41 3436.49 238.45 o 6 1 0 701.25 744.76 51.20 o 7 1 0 25.18 97.59 32.53 o 1 2 0 6516.75 6139.33 253.97 o 2 2 0 977.88 967.28 32.71 o 3 2 0 185.08 195.32 13.95 o 4 2 0 159.24 302.21 37.20 o 5 2 0 205.40 344.07 32.55 o 6 2 0 765.20 1093.99 83.79 o 7 2 0 226.54 288.24 51.14 o 2 3 0 2154.82 2042.23 79.81 o 3 3 0 276.43 320.98 23.26 o 4 3 0 168.60 185.97 13.95 o 5 3 0 885.62 833.74 69.87 o 6 3 0 631.68 632.89 51.19 o 7 3 0 40.16 297.43 55.77 o 0 4 0 17832.40 19412.49 1783.55 o 1 4 0 1906.73 1870.49 75.01 o 2 4 0 668.03 866.66 41.94 o 3 4 0 447.63 423.52 23.27 o 4 4 0 3.79 0.00 18.59 o 5 4 0 35.77 46.47 23.24 o 6 4 0 603.30 553.72 60.49 o 7 4 0 1.45 79.00 79.00 o 1 5 0 2135.97 2318.88 89.01 o 2 5 0 3368.21 3915.82 136.33 o 3 5 0 1097.21 1063.05 46.62 o 4 5 0 229.26 260.39 27.90 o 5 5 0 1943.54 1531.17 98.03 o 6 5 0 9.67 27.88 23.23 o 0 6 0 3598.07 3587.63 282.12 o 1 6 0 332.04 423.32 23.26 o 2 6 0 5.48 37.18 18.59 o 3 6 0 597.57 591.12 32.58 o 4 6 0 1257.16 1472.97 65.26 o 5 6 0 315.09 269.71 32.55 o 6 6 0 240.53 190.61 41.84 o 1 7 0 77.67 125.49 18.59 o 2 7 0 2.65 32.53 23.23 o 3 7 0 205.96 190.62 27.90 o 4 7 0 1052.74 964.21 51.24 o 5 7 0 1.74 0.00 32.53 o 0 8 0 14.44 83.65 74.35 o 1 8 0 67.27 195.20 37.18 o 2 8 0 194.40 213.86 23.25 o 3 8 0 5.49 41.82 27.88 o 4 8 0 13.30 46.47 32.53 o 5 8 0 169.19 185.94 46.48 o 1 9 0 268.43 190.64 37.20 o 2 9 0 1152.10 1304.38 111.80 o 3 9 0 0.07 46.47 51.12 o 4 9 0 18.55 102.24 51.12 o 0 10 0 4253.71 3524.92 389.05 o 1 10 0 80.88 60.42 74.36 o 2 10 0 24.35 130.12 41.82 o 3 10 0 16.15 -51.12 79.00 o 2 0 1 492.59 480.27 18.65 o 3 0 1 218.28 339.57 13.95 o 4 0 1 700.25 722.06 27.95 o 5 0 1 24.66 111.53 18.59 o 6 0 1 127.27 134.80 46.48 o 7 0 1 74.69 51.12 27.89 o -7 1 1 259.65 209.22 74.39 o -6 1 1 358.00 418.58 37.21 o -5 1 1 1733.16 1993.96 79.38 o -4 1 1 708.06 782.61 32.61 o -3 1 1 3719.52 3614.70 103.95 o -2 1 1 4919.80 4545.24 143.84 o 2 1 1 4871.91 4419.27 139.00 o 3 1 1 3706.16 3680.63 103.95 o 4 1 1 705.19 880.43 37.27 o 5 1 1 1732.54 2040.66 74.72 o 6 1 1 353.22 367.42 32.56 o 7 1 1 255.76 223.17 37.20 o -7 2 1 159.71 209.18 51.13 o -6 2 1 137.34 269.61 37.19 o -5 2 1 822.07 801.08 46.57 o -4 2 1 2595.89 2615.40 93.74 o -3 2 1 355.08 321.12 18.62 o -2 2 1 533.72 517.37 23.30 o -1 2 1 8044.92 8452.79 345.41 o 1 2 1 8024.66 8175.29 340.43 o 2 2 1 548.26 522.07 18.65 o 3 2 1 355.11 302.50 13.96 o 4 2 1 2613.90 2713.99 84.37 o 5 2 1 833.76 829.05 41.92 o 6 2 1 132.16 218.47 37.19 o 7 2 1 155.36 218.47 32.54 o -7 3 1 701.86 674.75 51.19 o -6 3 1 355.88 460.42 51.16 o -5 3 1 767.30 768.29 27.94 o -4 3 1 294.48 306.98 23.26 o -3 3 1 286.48 265.16 23.26 o -2 3 1 845.17 914.47 32.66 o -1 3 1 9215.99 9203.41 381.64 o 0 3 1 5405.76 4682.05 221.12 o 1 3 1 9204.97 9809.54 415.87 o 2 3 1 837.52 928.43 37.32 o 3 3 1 271.91 255.85 13.96 o 4 3 1 292.40 320.93 23.26 o 5 3 1 764.80 1010.42 51.22 o 6 3 1 361.25 497.63 46.51 o 7 3 1 700.74 656.14 51.19 o -7 4 1 233.99 223.15 60.44 o -6 4 1 47.54 153.36 41.83 o -5 4 1 250.48 292.94 27.90 o -4 4 1 8.32 0.00 23.24 o -3 4 1 1454.38 1415.00 60.71 o -2 4 1 664.38 717.54 37.27 o -1 4 1 2154.18 1966.39 98.55 o 0 4 1 7792.53 7255.64 347.11 o 1 4 1 2130.63 2440.12 122.01 o 2 4 1 694.91 740.93 41.94 o 3 4 1 1454.32 1471.04 51.37 o 4 4 1 8.82 37.18 18.59 o 5 4 1 259.97 255.75 23.25 o 6 4 1 46.05 60.42 46.47 o 7 4 1 233.05 218.50 55.79 o -6 5 1 90.82 125.49 37.18 o -5 5 1 171.86 399.80 46.49 o -4 5 1 152.43 158.06 23.24 o -3 5 1 408.80 451.31 32.57 o -2 5 1 381.36 414.12 37.22 o -1 5 1 5398.77 5438.33 303.45 o 0 5 1 6375.20 6438.63 290.50 o 1 5 1 5275.04 5440.61 274.87 o 2 5 1 387.99 688.66 41.88 o 3 5 1 397.41 460.60 27.92 o 4 5 1 157.76 199.90 23.24 o 5 5 1 170.02 246.38 41.84 o 6 5 1 88.55 158.02 55.77 o -6 6 1 34.07 13.94 41.82 o -5 6 1 2.86 69.70 32.53 o -4 6 1 330.86 274.39 27.90 o -3 6 1 313.25 306.96 27.91 o -2 6 1 114.37 171.99 23.24 o -1 6 1 2110.05 2100.61 102.93 o 0 6 1 4829.42 4838.57 202.98 o 1 6 1 2107.12 2301.76 121.64 o 2 6 1 113.40 176.64 23.24 o 3 6 1 316.41 311.61 27.91 o 4 6 1 339.89 320.90 32.56 o 5 6 1 2.25 60.41 27.88 o 6 6 1 34.11 65.06 27.88 o -5 7 1 180.39 172.00 37.19 o -4 7 1 74.71 106.90 32.53 o -3 7 1 26.92 13.94 27.88 o -2 7 1 181.92 172.02 23.25 o -1 7 1 589.43 535.28 37.24 o 0 7 1 1056.26 1127.94 83.90 o 1 7 1 583.07 535.27 37.24 o 2 7 1 181.18 237.11 37.19 o 3 7 1 25.39 69.71 27.88 o 4 7 1 75.31 130.14 32.53 o 5 7 1 185.85 185.95 32.54 o -5 8 1 198.87 134.81 51.14 o -4 8 1 213.80 218.50 41.84 o -3 8 1 420.25 437.22 37.21 o -2 8 1 368.62 390.68 32.56 o -1 8 1 586.31 502.60 27.92 o 0 8 1 168.00 153.41 27.89 o 1 8 1 589.24 688.75 51.19 o 2 8 1 367.97 381.38 41.86 o 3 8 1 414.12 488.38 46.51 o 4 8 1 210.38 199.91 41.84 o 5 8 1 197.69 190.60 46.49 o -4 9 1 181.24 199.89 51.13 o -3 9 1 1.57 -4.65 37.18 o -2 9 1 342.31 488.29 41.85 o -1 9 1 164.28 190.59 46.49 o 0 9 1 80.63 65.07 83.66 o 1 9 1 165.33 153.40 37.19 o 2 9 1 335.65 478.98 55.80 o 3 9 1 2.04 -37.18 41.82 o 4 9 1 179.78 241.72 55.78 o -2 10 1 393.87 441.80 74.41 o -1 10 1 148.39 125.50 106.91 o 0 10 1 7.14 446.11 106.88 o 1 10 1 146.44 199.88 37.19 o 2 10 1 387.40 306.93 46.50 o 2 0 2 10730.52 10283.72 293.39 o 3 0 2 4771.99 4297.31 109.21 o 4 0 2 2592.98 2780.66 70.34 o 5 0 2 1012.85 1081.19 46.60 o 6 0 2 62.59 27.89 46.48 o 7 0 2 35.20 218.42 125.48 o -7 1 2 20.42 46.47 74.35 o -6 1 2 432.84 632.63 60.47 o -5 1 2 1864.80 1747.08 74.74 o -4 1 2 665.06 777.82 46.58 o -3 1 2 1288.56 1318.02 65.43 o -2 1 2 1051.41 860.76 42.10 o 2 1 2 1038.80 823.27 37.42 o 3 1 2 1303.21 1364.84 56.09 o 4 1 2 673.74 861.68 32.60 o 5 1 2 1867.40 1807.82 56.06 o 6 1 2 444.15 311.67 32.56 o 7 1 2 20.41 55.77 60.41 o -7 2 2 157.91 357.93 60.43 o -6 2 2 33.16 144.07 41.83 o -5 2 2 0.20 32.53 18.59 o -4 2 2 1592.53 1597.63 84.09 o -3 2 2 834.73 746.10 27.98 o -2 2 2 580.51 629.36 27.97 o -1 2 2 1287.53 1285.73 46.92 o 1 2 2 1240.82 1074.19 56.29 o 2 2 2 555.32 591.98 18.65 o 3 2 2 845.90 704.17 23.32 o 4 2 2 1592.06 1578.95 51.39 o 5 2 2 0.68 55.76 18.59 o 6 2 2 33.60 51.12 41.83 o 7 2 2 160.27 120.86 37.19 o -7 3 2 72.40 88.30 51.12 o -6 3 2 180.80 185.95 41.84 o -5 3 2 622.28 656.29 46.55 o -4 3 2 171.03 111.59 27.90 o -3 3 2 2170.22 2061.43 70.28 o -2 3 2 2372.56 2095.61 65.78 o -1 3 2 3740.59 3740.04 151.88 o 0 3 2 2128.71 2175.59 136.56 o 1 3 2 3748.97 3531.37 189.86 o 2 3 2 2345.73 1987.29 61.08 o 3 3 2 2154.46 2070.68 56.22 o 4 3 2 171.32 199.92 27.90 o 5 3 2 621.97 581.81 41.89 o 6 3 2 185.56 130.17 32.54 o 7 3 2 76.64 209.14 46.48 o -7 4 2 145.85 190.58 55.78 o -6 4 2 238.10 227.82 18.60 o -5 4 2 255.36 232.49 37.20 o -4 4 2 546.20 558.51 32.58 o -3 4 2 687.93 656.74 32.60 o -2 4 2 1838.08 1708.55 93.62 o -1 4 2 5182.76 4342.05 233.03 o 0 4 2 778.86 820.93 60.64 o 1 4 2 5129.84 4854.56 285.28 o 2 4 2 1827.33 1755.29 51.49 o 3 4 2 669.67 717.25 27.94 o 4 4 2 538.58 619.00 27.92 o 5 4 2 249.61 227.84 37.20 o 6 4 2 235.27 246.41 51.14 o 7 4 2 145.47 204.52 46.48 o -6 5 2 108.02 130.14 32.54 o -5 5 2 139.95 148.75 27.89 o -4 5 2 119.31 125.51 27.89 o -3 5 2 988.45 1076.65 51.27 o -2 5 2 441.23 544.51 32.58 o -1 5 2 527.05 1164.03 139.68 o 0 5 2 2906.75 2659.86 328.96 o 1 5 2 542.17 1224.63 125.72 o 2 5 2 430.77 525.88 32.58 o 3 5 2 993.00 1216.50 55.93 o 4 5 2 122.35 102.27 23.24 o 5 5 2 144.79 213.83 32.54 o 6 5 2 108.52 120.85 65.07 o -6 6 2 187.43 158.05 32.54 o -5 6 2 326.45 385.97 37.20 o -4 6 2 68.99 74.36 27.89 o -3 6 2 736.91 749.65 41.91 o -2 6 2 537.97 642.31 37.24 o -1 6 2 1119.36 1175.22 69.95 o 0 6 2 44.48 292.80 51.12 o 1 6 2 1114.34 1259.14 83.94 o 2 6 2 532.30 623.68 46.54 o 3 6 2 721.61 791.53 37.25 o 4 6 2 70.22 92.95 27.89 o 5 6 2 326.53 362.72 37.20 o 6 6 2 186.53 172.00 37.19 o -5 7 2 206.50 251.04 41.84 o -4 7 2 46.52 51.12 32.53 o -3 7 2 183.08 195.26 27.89 o -2 7 2 190.00 176.67 27.90 o -1 7 2 150.32 139.47 27.89 o 0 7 2 2.67 79.00 41.82 o 1 7 2 142.75 176.65 46.49 o 2 7 2 187.95 269.65 37.19 o 3 7 2 183.52 227.80 32.54 o 4 7 2 47.55 92.95 32.53 o 5 7 2 206.45 185.96 37.19 o -5 8 2 307.06 195.29 51.15 o -4 8 2 366.48 320.88 37.20 o -3 8 2 230.08 265.01 32.55 o -2 8 2 23.30 37.18 27.88 o -1 8 2 427.33 483.79 51.17 o 0 8 2 0.08 55.76 41.82 o 1 8 2 420.12 409.35 37.21 o 2 8 2 27.10 83.65 37.18 o 3 8 2 224.55 302.20 37.19 o 4 8 2 372.45 325.54 41.85 o 5 8 2 303.06 330.12 55.80 o -4 9 2 225.55 302.18 60.44 o -3 9 2 58.31 65.06 37.18 o -2 9 2 115.84 167.33 37.18 o -1 9 2 30.95 74.36 65.06 o 0 9 2 295.76 320.85 51.15 o 1 9 2 28.26 74.36 32.53 o 2 9 2 119.09 158.04 41.83 o 3 9 2 61.63 51.12 41.83 o 4 9 2 225.43 190.61 51.14 o -2 10 2 391.82 339.49 79.06 o -1 10 2 100.22 111.55 65.07 o 0 10 2 239.94 195.27 69.74 o 1 10 2 100.06 111.55 46.48 o 2 10 2 389.44 441.80 55.81 o 3 10 2 23.84 171.94 116.18 o 2 0 3 5090.73 4677.70 139.13 o 3 0 3 4109.79 4444.00 137.25 o 4 0 3 1328.54 1255.78 37.35 o 5 0 3 275.93 362.74 18.60 o 6 0 3 13.17 9.29 23.24 o 7 0 3 11.44 37.18 106.88 o -7 1 3 39.34 65.06 41.83 o -6 1 3 212.87 176.67 23.25 o -5 1 3 1239.15 1282.33 51.29 o -4 1 3 3161.72 3118.82 140.91 o -3 1 3 3176.51 2756.35 89.52 o -2 1 3 7789.58 6873.54 209.17 o 2 1 3 7850.75 7659.35 311.43 o 3 1 3 3176.08 3312.32 94.23 o 4 1 3 3138.21 3052.83 75.15 o 5 1 3 1224.62 1272.95 51.29 o 6 1 3 212.45 251.06 18.60 o 7 1 3 38.47 9.29 23.24 o -7 2 3 614.03 688.61 55.83 o -6 2 3 674.72 674.86 46.54 o -5 2 3 1.84 37.18 27.88 o -4 2 3 687.51 773.13 37.26 o -3 2 3 55.61 51.13 18.59 o -2 2 3 1086.20 1210.61 42.07 o -1 2 3 4563.31 4505.19 220.70 o 0 2 3 1467.58 1335.95 65.86 o 1 2 3 4569.31 4466.99 172.73 o 2 2 3 1084.44 1061.02 42.07 o 3 2 3 49.82 92.96 18.59 o 4 2 3 695.01 689.31 32.60 o 5 2 3 1.13 37.18 18.59 o 6 2 3 671.41 781.90 32.58 o 7 2 3 613.52 777.01 74.44 o -7 3 3 205.84 172.01 55.79 o -6 3 3 113.21 97.61 23.24 o -5 3 3 1197.71 1202.66 65.26 o -4 3 3 1093.78 979.15 46.63 o -3 3 3 826.83 759.79 32.63 o -2 3 3 558.63 535.77 27.95 o -1 3 3 1459.52 1246.13 46.85 o 0 3 3 1587.49 1538.85 60.99 o 1 3 3 1479.80 1316.54 60.91 o 2 3 3 561.30 507.82 32.61 o 3 3 3 827.40 773.77 32.63 o 4 3 3 1095.81 960.50 37.30 o 5 3 3 1194.74 1132.73 51.28 o 6 3 3 112.81 167.33 32.54 o 7 3 3 205.45 223.14 46.49 o -7 4 3 40.40 37.18 60.41 o -6 4 3 344.21 437.14 65.11 o -5 4 3 333.68 339.51 41.86 o -4 4 3 358.53 344.22 32.56 o -3 4 3 1414.54 1358.67 60.70 o -2 4 3 1611.19 1459.01 56.12 o -1 4 3 529.78 708.01 41.92 o 0 4 3 3359.39 3110.52 193.52 o 1 4 3 530.97 773.22 37.26 o 2 4 3 1613.50 1608.67 79.50 o 3 4 3 1411.71 1288.62 56.03 o 4 4 3 356.01 362.83 27.91 o 5 4 3 333.00 451.12 37.21 o 6 4 3 340.38 311.57 51.15 o 7 4 3 39.32 116.18 46.47 o -6 5 3 53.70 9.29 32.53 o -5 5 3 1008.66 987.47 65.21 o -4 5 3 73.59 83.66 27.89 o -3 5 3 1419.97 1502.69 51.33 o -2 5 3 3856.58 4086.04 169.47 o -1 5 3 5129.60 5520.75 350.37 o 0 5 3 1813.89 1885.74 93.59 o 1 5 3 5103.20 5245.63 454.50 o 2 5 3 3877.32 4105.15 183.60 o 3 5 3 1406.36 1525.96 56.00 o 4 5 3 67.94 79.01 18.59 o 5 5 3 997.34 992.10 55.89 o 6 5 3 54.26 74.36 46.47 o -6 6 3 333.72 320.85 37.20 o -5 6 3 410.58 381.39 37.21 o -4 6 3 286.56 334.81 37.20 o -3 6 3 371.77 390.73 37.21 o -2 6 3 654.02 651.83 41.90 o -1 6 3 2877.35 3226.16 182.88 o 0 6 3 783.04 810.62 65.22 o 1 6 3 2894.92 3629.62 248.54 o 2 6 3 649.85 684.41 41.90 o 3 6 3 378.07 544.24 51.17 o 4 6 3 288.23 372.01 32.55 o 5 6 3 419.62 479.07 37.21 o 6 6 3 333.92 311.55 60.45 o -5 7 3 2.22 9.29 37.18 o -4 7 3 103.25 176.62 32.54 o -3 7 3 134.79 199.88 32.54 o -2 7 3 509.95 525.81 32.57 o -1 7 3 66.93 74.36 51.13 o 0 7 3 1396.02 1245.60 83.97 o 1 7 3 71.00 69.72 37.18 o 2 7 3 503.43 586.29 41.88 o 3 7 3 138.44 218.48 41.84 o 4 7 3 105.22 162.68 32.54 o 5 7 3 2.71 83.64 32.53 o -5 8 3 247.86 251.05 51.14 o -4 8 3 448.54 386.05 37.21 o -3 8 3 504.65 548.95 41.87 o -2 8 3 507.27 465.25 37.22 o -1 8 3 10.87 111.53 46.47 o 0 8 3 1053.25 978.41 69.89 o 1 8 3 11.22 88.29 41.82 o 2 8 3 502.53 567.60 55.83 o 3 8 3 500.45 623.38 51.17 o 4 8 3 448.65 381.40 41.86 o 5 8 3 249.91 288.25 46.49 o -4 9 3 47.35 60.42 41.83 o -3 9 3 350.65 353.42 41.85 o -2 9 3 488.46 404.71 46.52 o -1 9 3 356.26 316.24 51.16 o 0 9 3 1844.56 2090.42 177.31 o 1 9 3 370.44 418.57 51.16 o 2 9 3 482.82 455.87 41.87 o 3 9 3 342.42 362.71 46.50 o 4 9 3 48.10 55.77 46.47 o -3 10 3 40.82 171.95 97.59 o -2 10 3 343.62 255.75 74.40 o -1 10 3 235.77 144.12 69.74 o 0 10 3 23.45 158.00 46.47 o 1 10 3 234.70 283.60 46.49 o 2 10 3 345.99 292.96 60.45 o 3 10 3 41.77 246.31 120.83 o 2 0 4 3361.21 3831.24 128.02 o 3 0 4 976.50 1059.38 42.00 o 4 0 4 957.09 1067.62 32.63 o 5 0 4 1320.24 1221.99 60.63 o 6 0 4 20.74 9.29 27.88 o 7 0 4 104.97 97.61 32.54 o -7 1 4 143.75 167.34 32.54 o -6 1 4 139.27 106.91 23.24 o -5 1 4 59.39 111.54 23.24 o -4 1 4 2003.01 1773.05 70.17 o -3 1 4 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