#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/13/2211336.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_2211336_Fobs loop_ _publ_author_name 'He, Long' 'Ng, Seik Weng' _publ_section_title ; (R)-3,3'-Dibromo-2,2'-dimethoxy-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthalene: a Br\"onsted acid for catalyzing asymmetric Morita--Baylis--Hillman reactions ; _journal_coeditor_code CI2212 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5517 _journal_page_last o5519 _journal_volume 62 _journal_year 2006 _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 9.7780 _cell_length_b 11.7870 _cell_length_c 16.9720 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8039 _[local]_cod_data_source_file ci2212Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121: 1638 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.17 _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 6682.43 10229.23 405.88 o 4 0 0 5134.72 6931.00 282.05 o 6 0 0 1776.26 2658.48 127.79 o 8 0 0 234.97 302.59 62.81 o 10 0 0 426.93 712.73 95.64 o 12 0 0 50.11 -0.49 95.52 o 1 1 0 5112.47 5874.62 428.10 o 2 1 0 47950.73 58283.64 1125.42 o 3 1 0 2548.72 3081.28 224.23 o 4 1 0 430.35 558.77 30.71 o 5 1 0 4085.39 5041.09 202.88 o 6 1 0 283.57 510.44 70.62 o 7 1 0 621.26 789.14 53.23 o 8 1 0 408.46 533.07 49.99 o 9 1 0 224.44 266.75 47.72 o 10 1 0 227.03 232.10 72.42 o 11 1 0 0.56 -54.59 54.59 o 12 1 0 251.43 295.63 72.93 o 0 2 0 544.09 425.20 45.78 o 1 2 0 1799.83 2108.62 87.41 o 2 2 0 141.08 174.73 10.71 o 3 2 0 12223.69 14247.89 296.04 o 4 2 0 3100.20 3323.60 88.87 o 5 2 0 4407.54 5205.67 153.70 o 6 2 0 1784.15 1881.52 63.18 o 7 2 0 4373.08 4691.99 180.58 o 8 2 0 170.46 141.66 39.53 o 9 2 0 39.47 44.46 44.03 o 10 2 0 30.39 18.96 48.77 o 11 2 0 6.19 4.20 76.60 o 1 3 0 3808.28 3743.48 95.79 o 2 3 0 7186.90 7812.45 164.21 o 3 3 0 379.21 366.78 43.85 o 4 3 0 2523.04 2292.36 72.96 o 5 3 0 3456.64 3385.47 77.97 o 6 3 0 868.28 1051.47 43.66 o 7 3 0 94.74 182.17 35.42 o 8 3 0 89.53 136.20 37.54 o 9 3 0 870.42 802.02 55.48 o 10 3 0 117.13 77.97 52.83 o 11 3 0 264.74 224.74 61.66 o 0 4 0 33461.56 33837.20 1811.85 o 1 4 0 14208.81 13776.01 430.81 o 2 4 0 156.42 190.87 61.86 o 3 4 0 6187.76 6494.90 138.66 o 4 4 0 3157.11 3203.34 74.77 o 5 4 0 48.36 55.43 20.94 o 6 4 0 42.34 115.03 25.67 o 7 4 0 68.37 151.45 76.62 o 8 4 0 902.44 1182.47 133.37 o 9 4 0 261.32 250.15 46.88 o 10 4 0 226.34 157.28 83.55 o 11 4 0 2.25 -64.29 76.54 o 1 5 0 1434.30 2586.82 197.11 o 2 5 0 2448.23 3260.59 90.78 o 3 5 0 3088.99 2754.99 66.58 o 4 5 0 2884.41 3863.83 89.62 o 5 5 0 704.80 850.99 37.71 o 6 5 0 406.10 1052.99 47.77 o 7 5 0 563.46 627.12 44.50 o 8 5 0 874.06 845.53 60.81 o 9 5 0 1.12 31.59 57.01 o 10 5 0 23.02 14.96 69.66 o 11 5 0 91.84 3.32 77.80 o 0 6 0 494.46 1038.22 122.91 o 1 6 0 1508.51 2071.49 114.11 o 2 6 0 2841.32 3168.96 119.58 o 3 6 0 2375.53 2331.14 61.11 o 4 6 0 1163.95 2376.37 97.37 o 5 6 0 1.04 122.17 26.35 o 6 6 0 6692.05 6200.05 297.31 o 7 6 0 158.96 234.43 39.31 o 8 6 0 114.20 215.27 43.66 o 9 6 0 39.02 14.38 63.17 o 10 6 0 34.68 -3.47 92.68 o 1 7 0 2581.58 3325.82 230.74 o 2 7 0 15.99 151.12 59.71 o 3 7 0 2440.23 2860.86 88.12 o 4 7 0 1701.57 1814.94 62.87 o 5 7 0 363.96 464.08 34.13 o 6 7 0 2226.07 2236.33 113.11 o 7 7 0 97.13 91.93 38.90 o 8 7 0 168.87 108.08 64.14 o 9 7 0 41.29 68.66 67.88 o 10 7 0 60.45 7.69 72.87 o 0 8 0 450.75 539.22 110.51 o 1 8 0 7746.39 8082.07 334.88 o 2 8 0 92.04 216.83 75.14 o 3 8 0 2631.56 2589.09 117.06 o 4 8 0 43.24 90.39 40.82 o 5 8 0 303.46 250.67 33.87 o 6 8 0 652.01 777.00 46.59 o 7 8 0 62.81 6.39 60.49 o 8 8 0 1.12 26.99 65.34 o 9 8 0 513.41 403.22 143.71 o 10 8 0 41.40 -81.63 81.63 o 1 9 0 1285.78 1689.37 133.73 o 2 9 0 7.49 95.69 82.11 o 3 9 0 2759.70 2936.14 162.39 o 4 9 0 2456.52 2735.50 95.44 o 5 9 0 1437.10 1114.75 58.36 o 6 9 0 211.28 378.99 58.92 o 7 9 0 98.68 102.16 67.66 o 8 9 0 212.87 255.10 74.35 o 9 9 0 6.62 18.15 75.49 o 0 10 0 273.31 242.99 140.93 o 1 10 0 42.02 790.66 177.43 o 2 10 0 4878.56 5714.36 416.37 o 3 10 0 1243.44 1537.71 136.40 o 4 10 0 27.37 249.73 95.32 o 5 10 0 203.59 170.60 55.43 o 6 10 0 1224.04 1183.32 116.19 o 7 10 0 264.41 196.24 72.99 o 8 10 0 169.23 137.47 82.31 o 1 11 0 91.59 372.88 107.73 o 2 11 0 147.72 466.82 184.25 o 3 11 0 245.53 425.50 273.72 o 4 11 0 563.38 585.30 148.81 o 5 11 0 11.78 148.14 57.28 o 6 11 0 118.54 175.83 59.57 o 7 11 0 28.96 156.11 85.09 o 0 12 0 634.40 808.07 188.01 o 1 12 0 587.05 660.30 349.27 o 2 12 0 64.85 55.30 62.31 o 3 12 0 337.65 277.02 208.03 o 4 12 0 168.29 159.04 122.49 o 5 12 0 3.02 67.82 81.90 o 6 12 0 72.92 50.76 125.91 o 1 13 0 537.63 440.29 205.38 o 2 13 0 167.12 216.43 114.63 o 3 13 0 11.49 53.83 62.51 o 4 13 0 35.09 146.88 93.06 o 5 13 0 487.01 319.88 179.73 o 0 14 0 8.42 443.34 220.03 o 1 14 0 2.04 129.39 128.33 o 2 14 0 23.82 168.26 119.06 o 3 14 0 386.60 323.10 75.17 o 1 0 1 36.11 45.79 7.19 o 2 0 1 12574.32 14731.82 530.27 o 3 0 1 843.44 851.32 97.03 o 4 0 1 47.02 167.78 33.41 o 5 0 1 465.83 656.32 38.76 o 6 0 1 33.69 37.34 27.77 o 7 0 1 2140.94 2418.35 111.62 o 8 0 1 510.65 782.02 54.98 o 9 0 1 0.49 10.45 45.08 o 10 0 1 384.61 506.52 88.91 o 11 0 1 2.15 12.47 58.13 o 12 0 1 256.82 289.34 78.42 o -11 1 1 14.45 8.77 55.86 o -10 1 1 333.70 436.69 56.58 o -9 1 1 29.98 31.79 43.40 o -8 1 1 292.59 482.08 78.68 o -7 1 1 3293.73 4113.62 195.17 o -6 1 1 779.57 1159.14 74.32 o -5 1 1 4425.64 5197.80 236.01 o -4 1 1 7823.34 8831.44 375.65 o -3 1 1 9066.25 9897.30 297.87 o -2 1 1 7713.34 8921.31 212.13 o -1 1 1 5992.71 6414.86 247.60 o 0 1 1 17826.44 17475.09 2008.29 o 1 1 1 5478.67 5688.55 828.83 o 2 1 1 6885.13 9176.57 513.45 o 3 1 1 8553.04 11187.78 506.25 o 4 1 1 7589.73 10937.66 388.95 o 5 1 1 4527.04 5727.95 312.87 o 6 1 1 828.90 1224.93 73.30 o 7 1 1 2935.30 3557.55 359.73 o 8 1 1 316.81 550.40 99.65 o 9 1 1 45.00 -13.54 45.74 o 10 1 1 352.43 431.75 57.69 o 11 1 1 17.91 88.64 57.89 o -11 2 1 22.74 62.86 55.36 o -10 2 1 148.27 143.32 51.32 o -9 2 1 1432.51 1474.32 108.29 o -8 2 1 330.01 391.37 43.79 o -7 2 1 201.73 285.02 35.13 o -6 2 1 720.97 649.68 39.01 o -5 2 1 6329.56 6101.00 157.46 o -4 2 1 1194.24 1334.71 39.87 o -3 2 1 7279.69 7964.94 168.31 o -2 2 1 136.54 138.72 17.19 o -1 2 1 1942.75 1838.59 48.16 o 0 2 1 10044.99 10057.51 543.11 o 1 2 1 1264.49 1283.65 68.98 o 2 2 1 71.72 56.14 10.97 o 3 2 1 7130.89 8582.09 232.97 o 4 2 1 1438.03 1758.79 59.64 o 5 2 1 5750.01 6045.79 158.79 o 6 2 1 647.81 688.23 58.51 o 7 2 1 128.16 183.85 33.55 o 8 2 1 328.73 384.68 43.00 o 9 2 1 1377.84 1501.55 71.90 o 10 2 1 160.83 214.90 53.05 o 11 2 1 22.64 61.82 58.77 o -11 3 1 23.52 140.36 78.55 o -10 3 1 27.46 22.75 47.59 o -9 3 1 122.09 97.57 47.26 o -8 3 1 441.02 462.91 44.52 o -7 3 1 2570.81 2458.86 79.82 o -6 3 1 568.05 593.79 30.51 o -5 3 1 1511.25 1791.09 53.88 o -4 3 1 1832.76 1963.22 54.91 o -3 3 1 7609.01 7695.71 159.14 o -2 3 1 12487.64 12716.38 263.34 o -1 3 1 405.19 461.34 96.16 o 0 3 1 19065.15 19358.04 1039.82 o 1 3 1 724.27 631.30 33.32 o 2 3 1 11523.91 12385.91 303.83 o 3 3 1 6981.11 7168.38 242.90 o 4 3 1 1868.67 2201.06 53.06 o 5 3 1 1638.45 2081.84 69.33 o 6 3 1 556.78 643.90 32.76 o 7 3 1 2741.31 2852.71 94.15 o 8 3 1 382.93 470.94 46.62 o 9 3 1 107.05 137.29 46.51 o 10 3 1 46.73 37.21 52.03 o 11 3 1 27.02 -52.04 58.42 o -11 4 1 138.74 287.76 83.51 o -10 4 1 136.86 125.27 71.06 o -9 4 1 62.19 75.60 44.14 o -8 4 1 1454.05 1703.44 71.59 o -7 4 1 570.68 698.92 43.37 o -6 4 1 430.98 431.02 29.59 o -5 4 1 599.48 927.32 188.99 o -4 4 1 771.25 997.03 182.21 o -3 4 1 4951.60 5128.22 117.11 o -2 4 1 7533.46 7166.65 151.82 o -1 4 1 3125.38 2658.21 112.13 o 0 4 1 16.22 -16.50 78.33 o 1 4 1 3452.62 2750.56 124.33 o 2 4 1 7123.74 6803.37 171.00 o 3 4 1 5009.20 5595.84 194.42 o 4 4 1 700.63 956.63 144.79 o 5 4 1 608.98 673.33 33.12 o 6 4 1 416.75 445.57 31.41 o 7 4 1 801.56 877.71 51.91 o 8 4 1 1554.14 1768.71 97.02 o 9 4 1 69.70 120.79 44.86 o 10 4 1 141.44 112.40 62.05 o 11 4 1 146.73 74.39 78.54 o -11 5 1 24.56 -78.45 91.35 o -10 5 1 201.80 303.01 77.46 o -9 5 1 235.65 288.01 92.00 o -8 5 1 225.42 307.42 42.03 o -7 5 1 703.06 723.47 45.56 o -6 5 1 2792.63 2880.10 111.82 o -5 5 1 858.81 835.73 36.99 o -4 5 1 3781.47 3951.60 134.17 o -2 5 1 3769.65 4640.99 122.70 o -1 5 1 4162.90 4363.30 271.59 o 0 5 1 5950.24 5888.17 745.56 o 1 5 1 4580.22 4999.21 618.14 o 2 5 1 3558.24 4231.74 223.21 o 3 5 1 230.56 1058.90 124.34 o 4 5 1 3661.82 4109.73 95.55 o 5 5 1 950.10 954.65 48.86 o 6 5 1 2577.97 2626.57 135.11 o 7 5 1 591.88 698.66 46.20 o 8 5 1 181.13 378.77 45.71 o 9 5 1 287.99 339.29 50.89 o 10 5 1 182.78 160.55 54.07 o 11 5 1 29.43 -77.92 77.92 o -10 6 1 168.39 171.56 74.69 o -9 6 1 222.15 216.39 67.89 o -8 6 1 591.27 621.20 114.95 o -7 6 1 268.22 293.79 40.08 o -6 6 1 1523.49 1792.53 60.85 o -5 6 1 467.98 489.94 31.24 o -4 6 1 5902.42 5425.59 122.32 o -3 6 1 228.27 1140.89 129.45 o -2 6 1 1014.68 1712.23 82.17 o -1 6 1 2098.17 2268.21 170.36 o 0 6 1 1195.88 1704.29 104.03 o 1 6 1 2374.08 2585.30 186.53 o 2 6 1 865.54 1671.27 59.30 o 3 6 1 157.41 808.44 71.66 o 4 6 1 5915.58 5547.28 160.44 o 5 6 1 480.78 448.45 31.06 o 6 6 1 1383.42 3174.07 147.81 o 7 6 1 291.80 358.22 49.02 o 8 6 1 495.94 442.45 48.37 o 9 6 1 195.24 187.81 49.84 o 10 6 1 183.02 275.21 77.62 o -10 7 1 95.81 149.98 75.44 o -9 7 1 219.12 235.37 70.77 o -8 7 1 150.39 144.49 64.93 o -7 7 1 10.07 19.13 63.12 o -6 7 1 1254.27 1140.63 53.32 o -5 7 1 655.69 757.64 45.55 o -4 7 1 1292.93 1553.16 76.20 o -3 7 1 1786.12 1894.80 71.21 o -2 7 1 1046.34 1095.15 89.75 o -1 7 1 4124.03 4879.33 649.95 o 0 7 1 194.54 185.42 58.33 o 1 7 1 4273.48 4877.56 568.47 o 2 7 1 1085.81 1109.80 83.75 o 3 7 1 1846.63 2284.96 133.94 o 4 7 1 1439.82 1717.06 54.65 o 5 7 1 571.07 729.47 39.49 o 6 7 1 1511.76 1812.42 92.35 o 7 7 1 4.22 0.24 38.92 o 8 7 1 150.92 160.17 44.83 o 9 7 1 267.33 243.06 72.78 o 10 7 1 89.31 87.64 74.62 o -10 8 1 10.23 -59.05 81.26 o -9 8 1 29.33 27.14 70.40 o -8 8 1 120.04 107.71 68.96 o -7 8 1 87.44 57.99 60.87 o -6 8 1 225.30 265.36 53.95 o -5 8 1 5.41 8.00 31.65 o -4 8 1 96.06 534.64 381.05 o -3 8 1 1931.60 1878.00 122.38 o -2 8 1 1414.07 1304.01 138.86 o -1 8 1 3548.75 4637.52 825.56 o 0 8 1 32.91 163.08 69.47 o 1 8 1 3405.44 4649.64 699.75 o 2 8 1 1464.47 1467.20 117.05 o 3 8 1 1761.27 2019.78 344.40 o 4 8 1 142.39 154.16 33.99 o 5 8 1 16.42 53.49 31.56 o 6 8 1 279.95 289.66 39.26 o 7 8 1 87.29 19.10 55.46 o 8 8 1 94.36 99.55 66.93 o 9 8 1 38.76 112.93 86.05 o 10 8 1 4.56 -41.09 84.22 o -9 9 1 144.60 165.61 77.33 o -8 9 1 226.78 219.07 74.41 o -7 9 1 162.37 131.66 65.98 o -6 9 1 1073.47 1089.41 76.69 o -5 9 1 72.71 135.46 46.65 o -4 9 1 698.34 959.69 191.20 o -3 9 1 2213.57 2132.68 351.67 o -2 9 1 831.82 946.24 99.24 o -1 9 1 2334.57 2962.28 279.82 o 0 9 1 11.69 29.62 78.15 o 1 9 1 2486.42 3039.91 173.10 o 2 9 1 647.74 893.77 98.19 o 3 9 1 1922.37 2360.60 474.90 o 4 9 1 731.56 1138.90 94.27 o 5 9 1 78.40 190.28 46.39 o 6 9 1 1010.22 948.03 53.96 o 7 9 1 178.35 170.20 66.54 o 8 9 1 208.12 114.52 77.68 o 9 9 1 177.40 135.44 87.93 o -8 10 1 278.98 106.45 92.40 o -7 10 1 52.94 -29.15 69.05 o -6 10 1 332.21 287.20 61.44 o -5 10 1 418.85 473.95 55.71 o -4 10 1 992.79 1044.03 128.23 o -3 10 1 290.42 407.66 67.31 o -2 10 1 237.35 363.93 137.17 o -1 10 1 814.47 1390.20 129.30 o 0 10 1 4.26 136.57 210.84 o 1 10 1 992.82 1512.94 289.60 o 2 10 1 267.59 804.55 154.07 o 3 10 1 273.80 464.43 92.16 o 4 10 1 1066.98 1289.43 88.60 o 5 10 1 320.48 342.69 51.05 o 6 10 1 250.11 349.75 66.88 o 7 10 1 37.33 -14.50 76.82 o 8 10 1 277.64 157.78 82.93 o -7 11 1 114.69 165.24 74.12 o -6 11 1 395.13 195.49 59.99 o -5 11 1 185.04 208.22 58.80 o -4 11 1 595.75 697.70 171.87 o -3 11 1 9.75 104.32 52.49 o -2 11 1 168.67 316.79 97.10 o -1 11 1 1095.46 1387.26 346.19 o 0 11 1 548.68 557.13 111.48 o 1 11 1 1190.77 1439.85 134.58 o 2 11 1 206.86 295.32 129.33 o 3 11 1 9.68 140.62 151.54 o 4 11 1 647.62 779.58 82.65 o 5 11 1 199.84 273.49 118.20 o 6 11 1 383.20 257.95 66.11 o 7 11 1 115.87 97.12 83.98 o -6 12 1 98.85 63.61 60.27 o -5 12 1 44.92 96.40 69.34 o -4 12 1 69.65 183.86 59.77 o -3 12 1 243.11 234.95 59.21 o -2 12 1 578.04 579.44 189.68 o -1 12 1 647.40 682.99 156.39 o 0 12 1 3.91 212.71 158.82 o 1 12 1 708.87 707.33 244.47 o 2 12 1 540.82 386.21 247.58 o 3 12 1 259.05 281.12 158.36 o 4 12 1 62.75 145.85 117.80 o 5 12 1 50.87 105.91 60.79 o 6 12 1 90.66 79.25 64.03 o -5 13 1 55.81 108.88 63.57 o -4 13 1 71.59 123.32 80.94 o -3 13 1 470.66 356.68 123.73 o -2 13 1 191.20 187.65 110.80 o -1 13 1 138.23 213.92 126.59 o 0 13 1 397.18 643.96 138.51 o 1 13 1 134.71 243.26 131.57 o 2 13 1 202.60 269.75 166.32 o 3 13 1 477.56 342.00 159.19 o 4 13 1 78.74 33.78 93.91 o 5 13 1 50.82 105.08 77.69 o -3 14 1 5.55 -34.08 69.27 o -2 14 1 7.54 176.10 116.25 o -1 14 1 185.85 56.25 129.97 o 0 14 1 149.29 262.78 143.61 o 1 14 1 188.15 114.05 112.73 o 2 14 1 7.80 149.65 290.07 o 3 14 1 2.77 174.36 124.27 o 0 0 2 372.09 405.14 34.18 o 1 0 2 4712.84 4669.81 179.54 o 2 0 2 1365.33 1441.08 43.55 o 3 0 2 3674.03 3964.02 172.74 o 4 0 2 5477.51 5949.54 242.21 o 5 0 2 22393.41 26304.52 1503.00 o 6 0 2 814.40 777.06 45.98 o 7 0 2 476.01 678.55 46.72 o 8 0 2 303.14 383.45 46.51 o 9 0 2 242.99 317.64 52.04 o 10 0 2 184.77 244.59 53.20 o 11 0 2 0.01 -27.47 56.15 o -11 1 2 17.07 -11.82 54.69 o -10 1 2 601.26 702.32 78.79 o -9 1 2 515.14 772.99 56.41 o -8 1 2 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