#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181040 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212090.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_2212090_Fobs loop_ _publ_author_name 'He, Long' 'Ng, Seik Weng' _publ_section_title ; (S)-3,3'-Dibromo-5,5',6,6',7,7',8,8'-octahydro-2,2'-dimethoxy-1,1'-binaphthalene ; _journal_coeditor_code CI2257 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o455 _journal_page_last o456 _journal_volume 63 _journal_year 2007 _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 10.0040 _cell_length_b 12.0860 _cell_length_c 17.4340 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7959 _cod_data_source_file ci2257Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121: 1858 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.75 _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 6999.36 9284.90 608.11 o 4 0 0 5341.46 5872.27 172.63 o 6 0 0 2034.28 2318.27 73.50 o 8 0 0 191.24 195.16 51.43 o 10 0 0 434.74 495.49 75.75 o 12 0 0 48.95 -46.39 74.99 o 1 1 0 5223.36 5653.05 288.99 o 2 1 0 47646.77 51587.90 1291.07 o 3 1 0 2227.33 2723.83 70.98 o 4 1 0 576.55 481.08 18.30 o 5 1 0 4312.24 4664.24 98.51 o 6 1 0 369.49 429.59 17.37 o 7 1 0 647.89 684.28 30.80 o 8 1 0 353.39 516.76 35.37 o 9 1 0 230.84 185.71 44.16 o 10 1 0 201.29 208.28 46.95 o 11 1 0 1.94 -39.05 44.73 o 12 1 0 278.29 381.81 63.34 o 0 2 0 560.23 495.99 33.36 o 1 2 0 1986.13 2206.04 81.58 o 2 2 0 158.18 138.83 14.46 o 3 2 0 12406.47 13692.04 397.41 o 4 2 0 2993.01 3323.03 128.82 o 5 2 0 4251.18 5137.77 121.19 o 6 2 0 1586.54 1807.26 47.87 o 7 2 0 4479.46 4695.87 127.81 o 8 2 0 116.32 112.49 21.84 o 9 2 0 55.88 57.56 36.25 o 10 2 0 18.77 22.30 39.87 o 11 2 0 1.45 -33.82 47.05 o 12 2 0 12.25 -7.48 51.88 o 1 3 0 3593.06 3932.37 96.59 o 2 3 0 7895.47 7827.92 198.46 o 3 3 0 387.09 338.71 19.21 o 4 3 0 2154.81 2330.38 78.54 o 5 3 0 3653.09 3558.14 110.43 o 6 3 0 962.71 1045.65 38.94 o 7 3 0 95.98 112.80 20.92 o 8 3 0 73.86 69.29 21.81 o 9 3 0 833.98 760.95 48.71 o 10 3 0 142.05 110.66 44.02 o 11 3 0 318.70 344.03 60.47 o 12 3 0 207.23 230.79 62.92 o 0 4 0 33056.06 35559.15 1207.57 o 1 4 0 14170.06 14698.18 353.49 o 2 4 0 188.02 196.33 18.36 o 3 4 0 6125.04 6379.26 189.53 o 4 4 0 3351.41 3272.77 102.31 o 5 4 0 51.32 21.80 17.99 o 6 4 0 74.92 51.30 22.33 o 7 4 0 56.43 26.46 22.09 o 8 4 0 854.95 813.62 43.25 o 9 4 0 252.27 307.43 30.20 o 10 4 0 242.31 240.82 39.66 o 11 4 0 2.67 50.05 52.45 o 12 4 0 41.49 6.23 57.29 o 1 5 0 1804.08 1578.78 43.38 o 2 5 0 2085.65 2392.07 61.90 o 3 5 0 3310.38 2808.53 71.77 o 4 5 0 3135.65 3145.26 100.43 o 5 5 0 726.52 648.44 36.97 o 6 5 0 437.91 354.45 30.16 o 7 5 0 520.87 514.36 35.50 o 8 5 0 873.76 815.20 42.72 o 9 5 0 1.24 -2.22 28.75 o 10 5 0 13.96 65.61 37.87 o 11 5 0 89.92 37.55 110.73 o 0 6 0 492.04 458.52 32.22 o 1 6 0 1402.99 1500.40 43.33 o 2 6 0 3069.65 3092.57 79.55 o 3 6 0 2388.43 2383.60 62.91 o 4 6 0 934.34 713.81 66.28 o 5 6 0 1.57 -26.44 26.44 o 6 6 0 6643.10 6345.07 194.91 o 7 6 0 186.23 126.11 39.44 o 8 6 0 99.16 94.47 33.95 o 9 6 0 44.16 19.44 30.27 o 10 6 0 23.52 -20.82 51.59 o 11 6 0 6.37 3.52 42.44 o 1 7 0 2346.43 2365.74 64.03 o 2 7 0 10.10 -3.02 13.54 o 3 7 0 2450.59 2533.58 68.02 o 4 7 0 1712.57 1618.56 74.23 o 5 7 0 319.74 328.74 37.65 o 6 7 0 1965.63 1956.54 129.79 o 7 7 0 65.18 91.10 32.28 o 8 7 0 114.45 83.50 36.98 o 9 7 0 65.54 -14.48 31.63 o 10 7 0 41.61 68.73 33.98 o 11 7 0 147.64 218.16 47.54 o 0 8 0 496.15 499.84 34.38 o 1 8 0 7081.22 7427.84 229.23 o 2 8 0 34.39 15.80 16.44 o 3 8 0 2532.09 2482.32 101.32 o 4 8 0 13.44 -23.79 32.62 o 5 8 0 315.06 269.03 73.21 o 6 8 0 774.57 741.25 53.21 o 7 8 0 74.95 18.03 50.06 o 8 8 0 1.65 0.91 40.70 o 9 8 0 464.56 488.24 54.93 o 10 8 0 19.81 -38.62 40.89 o 1 9 0 991.98 1015.69 38.75 o 2 9 0 12.59 28.28 18.81 o 3 9 0 2290.43 2507.10 104.75 o 4 9 0 2505.62 2661.36 159.37 o 5 9 0 1281.95 1274.61 68.50 o 6 9 0 193.96 278.70 46.30 o 7 9 0 69.02 64.83 53.32 o 8 9 0 264.05 201.57 68.91 o 9 9 0 33.85 -43.04 46.51 o 10 9 0 114.34 174.50 67.90 o 0 10 0 162.77 196.86 33.65 o 1 10 0 9.96 50.16 22.97 o 2 10 0 4373.76 4805.95 142.93 o 3 10 0 962.85 1011.85 63.74 o 4 10 0 18.96 145.78 42.12 o 5 10 0 161.44 247.39 62.69 o 6 10 0 1209.90 1173.50 73.87 o 7 10 0 269.30 235.83 49.72 o 8 10 0 178.05 259.53 55.35 o 9 10 0 5.20 -8.56 49.57 o 1 11 0 49.32 142.80 30.29 o 2 11 0 112.67 148.32 39.97 o 3 11 0 320.44 274.46 45.01 o 4 11 0 460.36 581.96 55.78 o 5 11 0 20.93 69.65 46.47 o 6 11 0 97.47 131.92 48.14 o 7 11 0 21.24 11.94 51.55 o 8 11 0 319.55 268.17 55.75 o 0 12 0 566.15 581.51 48.74 o 1 12 0 626.28 750.21 104.15 o 2 12 0 52.06 63.53 45.65 o 3 12 0 223.79 237.33 47.46 o 4 12 0 81.74 13.66 49.93 o 5 12 0 0.91 -46.43 46.43 o 6 12 0 58.73 147.13 102.54 o 7 12 0 13.70 41.06 73.43 o 1 13 0 405.66 399.87 76.30 o 2 13 0 106.99 196.13 47.46 o 3 13 0 25.52 50.46 48.97 o 4 13 0 35.98 85.87 51.26 o 5 13 0 391.96 541.85 150.14 o 6 13 0 2.97 76.87 87.67 o 0 14 0 24.87 19.28 60.91 o 1 14 0 8.92 -60.64 60.64 o 2 14 0 31.15 4.19 48.71 o 3 14 0 341.28 394.80 58.89 o 4 14 0 3.16 -51.34 51.34 o 1 15 0 34.88 15.45 76.30 o 1 0 1 32.94 49.04 4.95 o 2 0 1 13145.11 15237.42 401.33 o 3 0 1 838.88 862.25 26.42 o 4 0 1 139.07 149.85 8.49 o 5 0 1 546.23 587.06 22.42 o 6 0 1 45.23 29.85 10.10 o 7 0 1 2087.18 2142.30 49.88 o 8 0 1 575.05 648.20 53.23 o 9 0 1 9.95 -13.56 42.92 o 10 0 1 437.64 431.34 58.83 o 11 0 1 0.14 10.63 44.89 o 12 0 1 278.41 257.71 57.19 o -12 1 1 84.28 102.54 53.39 o -11 1 1 14.76 -47.39 47.39 o -10 1 1 324.70 331.17 49.94 o -9 1 1 21.40 2.31 36.46 o -8 1 1 386.29 470.31 34.28 o -7 1 1 3107.17 3305.19 85.00 o -6 1 1 1057.72 1114.16 28.76 o -5 1 1 4733.83 5203.95 110.51 o -4 1 1 7929.59 9260.50 250.93 o -3 1 1 8829.49 10024.73 259.53 o -2 1 1 7129.32 8056.92 239.03 o -1 1 1 5586.89 5908.68 305.86 o 0 1 1 17545.02 18150.07 924.38 o 1 1 1 6106.19 6063.32 408.37 o 2 1 1 7923.96 8795.79 215.46 o 3 1 1 9377.09 10643.33 425.64 o 4 1 1 8152.31 9753.68 220.79 o 5 1 1 4652.20 5377.20 111.43 o 6 1 1 1012.20 1131.00 29.64 o 7 1 1 3527.97 3822.20 100.45 o 8 1 1 358.24 444.51 40.72 o 9 1 1 9.74 -1.12 35.19 o 10 1 1 317.17 358.34 52.07 o 11 1 1 12.47 -16.80 48.29 o 12 1 1 69.67 69.20 55.19 o -12 2 1 16.78 -26.49 54.64 o -11 2 1 33.80 104.51 49.68 o -10 2 1 177.32 190.34 50.29 o -9 2 1 1497.25 1374.47 88.38 o -8 2 1 362.20 363.17 26.43 o -7 2 1 143.79 166.40 20.00 o -6 2 1 589.34 619.99 25.39 o -5 2 1 5367.69 5804.39 141.90 o -4 2 1 1820.61 1691.68 64.66 o -3 2 1 7951.50 8220.59 272.29 o -2 2 1 42.93 55.37 9.58 o -1 2 1 1357.54 1196.56 36.33 o 0 2 1 10173.17 10519.66 379.03 o 1 2 1 2057.46 1912.07 56.09 o 2 2 1 90.86 130.12 11.16 o 3 2 1 8098.86 8550.49 245.18 o 4 2 1 1530.42 1402.32 58.01 o 5 2 1 6016.40 6377.40 143.46 o 6 2 1 659.21 698.55 24.87 o 7 2 1 225.90 238.25 21.03 o 8 2 1 366.56 372.39 26.15 o 9 2 1 1533.40 1439.18 65.09 o 10 2 1 165.55 193.27 45.76 o 11 2 1 34.19 20.66 43.63 o 12 2 1 11.99 7.36 59.73 o -12 3 1 68.03 48.98 55.32 o -11 3 1 28.76 118.24 51.54 o -10 3 1 52.28 -13.51 42.31 o -9 3 1 126.88 119.42 31.76 o -8 3 1 414.05 429.38 29.02 o -7 3 1 2739.00 2853.77 81.83 o -6 3 1 609.31 624.50 30.35 o -5 3 1 1838.00 1834.94 76.13 o -4 3 1 1946.02 2073.93 66.96 o -3 3 1 7118.44 7349.14 221.66 o -2 3 1 11479.08 12285.12 359.31 o -1 3 1 749.42 707.39 21.08 o 0 3 1 20365.91 19894.73 478.37 o 1 3 1 417.76 364.38 14.65 o 2 3 1 12427.52 13146.76 370.64 o 3 3 1 7843.52 8051.02 200.58 o 4 3 1 1947.55 2021.50 56.37 o 5 3 1 1677.74 1775.05 60.37 o 6 3 1 605.33 602.63 29.96 o 7 3 1 2550.97 2625.74 79.16 o 8 3 1 450.81 476.12 30.92 o 9 3 1 125.17 114.05 31.99 o 10 3 1 34.76 -9.62 42.93 o 11 3 1 23.79 63.46 50.18 o 12 3 1 62.39 140.77 57.00 o -12 4 1 90.24 71.71 63.92 o -11 4 1 150.40 118.80 53.75 o -10 4 1 185.81 180.29 36.58 o -9 4 1 56.72 86.68 26.90 o -8 4 1 1732.39 1699.65 58.61 o -7 4 1 897.40 929.65 39.86 o -6 4 1 407.05 408.44 29.10 o -5 4 1 626.60 600.76 33.93 o -4 4 1 590.85 569.90 63.84 o -3 4 1 4920.44 4959.00 147.80 o -2 4 1 7457.38 7133.92 173.56 o -1 4 1 2932.57 3042.98 76.53 o 0 4 1 3.47 -7.87 7.87 o 1 4 1 2628.74 2768.05 69.91 o 2 4 1 7970.75 7629.29 186.06 o 3 4 1 4861.88 4839.16 126.64 o 4 4 1 627.81 607.05 31.59 o 5 4 1 625.16 545.32 32.10 o 6 4 1 422.36 397.20 28.51 o 7 4 1 645.94 611.05 33.49 o 8 4 1 1606.23 1619.11 58.77 o 9 4 1 52.05 23.71 26.16 o 10 4 1 166.70 188.52 39.36 o 11 4 1 143.66 144.38 54.74 o 12 4 1 113.03 82.02 60.32 o -11 5 1 25.76 -34.02 55.78 o -10 5 1 213.35 208.47 42.08 o -9 5 1 308.77 283.31 32.53 o -8 5 1 165.37 140.88 27.81 o -7 5 1 617.57 588.38 42.81 o -6 5 1 2660.56 2617.54 90.82 o -5 5 1 831.57 855.65 41.70 o -4 5 1 3455.51 3533.90 111.64 o -3 5 1 182.86 155.05 10.74 o -2 5 1 3291.52 3638.56 91.51 o -1 5 1 4409.98 4566.49 113.36 o 0 5 1 5657.99 5661.60 139.30 o 1 5 1 3916.48 4016.16 100.58 o 2 5 1 3522.40 3720.33 93.41 o 3 5 1 111.28 81.08 13.58 o 4 5 1 3557.31 3565.76 130.97 o 5 5 1 736.62 695.33 50.58 o 6 5 1 2871.01 2888.60 95.02 o 7 5 1 739.99 673.62 39.98 o 8 5 1 213.56 165.40 27.94 o 9 5 1 255.40 291.13 32.06 o 10 5 1 216.11 271.19 50.81 o 11 5 1 22.66 10.76 58.30 o -11 6 1 17.86 1.80 37.75 o -10 6 1 187.98 175.90 35.53 o -9 6 1 216.82 184.87 37.64 o -8 6 1 512.51 453.91 35.93 o -7 6 1 285.70 299.54 36.18 o -6 6 1 1298.69 1303.47 59.21 o -5 6 1 479.62 405.42 52.32 o -4 6 1 5715.50 5682.18 203.62 o -3 6 1 55.08 10.01 11.50 o -2 6 1 634.61 660.49 25.06 o -1 6 1 2229.14 2304.63 61.63 o 0 6 1 1643.00 1526.82 43.74 o 1 6 1 2000.41 1953.06 53.57 o 2 6 1 736.28 785.39 28.00 o 3 6 1 99.44 64.81 12.19 o 4 6 1 5640.73 5576.73 199.74 o 5 6 1 481.95 430.53 35.54 o 6 6 1 1466.00 1497.98 73.68 o 7 6 1 264.04 286.76 34.43 o 8 6 1 630.80 648.74 43.42 o 9 6 1 257.93 253.80 32.72 o 10 6 1 168.31 148.73 35.51 o 11 6 1 16.89 6.82 41.85 o -11 7 1 2.10 17.93 44.24 o -10 7 1 80.90 33.70 34.59 o -9 7 1 273.87 324.74 36.56 o -8 7 1 146.61 78.15 37.01 o -7 7 1 3.16 -30.79 30.79 o -6 7 1 1391.14 1254.37 118.45 o -5 7 1 510.66 487.04 41.72 o -4 7 1 1336.90 1254.94 64.16 o -3 7 1 1872.64 1738.98 56.50 o -2 7 1 1021.01 929.96 32.66 o -1 7 1 4436.58 4144.57 105.72 o 0 7 1 154.45 152.45 16.08 o 1 7 1 4203.50 3912.70 100.28 o 2 7 1 1003.80 960.17 33.28 o 3 7 1 1839.11 1617.78 64.03 o 4 7 1 1187.24 1087.91 58.01 o 5 7 1 593.20 650.89 45.32 o 6 7 1 1154.76 1039.42 61.97 o 7 7 1 13.84 -31.80 54.09 o 8 7 1 140.15 67.47 34.76 o 9 7 1 221.40 229.02 34.39 o 10 7 1 86.42 98.32 33.64 o 11 7 1 2.68 44.35 46.94 o -10 8 1 1.00 -34.54 36.70 o -9 8 1 32.70 82.84 38.66 o -8 8 1 74.93 63.33 41.82 o -7 8 1 101.14 130.91 40.17 o -6 8 1 266.66 277.17 41.84 o -5 8 1 12.96 36.97 34.10 o -4 8 1 61.06 74.33 33.40 o -3 8 1 1839.43 1660.75 58.36 o -2 8 1 1372.41 1400.27 47.23 o -1 8 1 3672.68 3513.91 92.51 o 0 8 1 47.49 61.75 16.94 o 1 8 1 3789.65 3624.77 94.79 o 2 8 1 1317.08 1320.92 42.91 o 3 8 1 1987.90 1838.21 80.43 o 4 8 1 41.55 99.19 67.35 o 5 8 1 3.91 -32.18 32.33 o 6 8 1 222.56 234.85 40.43 o 7 8 1 99.68 30.53 41.64 o 8 8 1 93.02 81.42 40.37 o 9 8 1 24.76 -22.22 40.07 o 10 8 1 3.86 3.38 41.49 o -10 9 1 53.64 84.42 44.92 o -9 9 1 199.22 208.72 199.05 o -8 9 1 172.88 282.47 66.93 o -7 9 1 141.63 205.40 47.03 o -6 9 1 983.02 892.58 64.12 o -5 9 1 68.81 108.98 39.15 o -4 9 1 693.09 892.71 88.57 o -3 9 1 1756.36 1716.44 79.40 o -2 9 1 650.75 663.99 45.54 o -1 9 1 2324.39 2356.77 67.45 o 0 9 1 18.40 10.48 18.74 o 1 9 1 2204.12 2218.90 64.89 o 2 9 1 803.16 793.68 34.74 o 3 9 1 1982.99 1987.16 88.89 o 4 9 1 663.93 696.10 51.97 o 5 9 1 65.95 61.40 37.60 o 6 9 1 1070.21 929.24 99.77 o 7 9 1 129.05 174.47 44.63 o 8 9 1 185.14 337.47 105.39 o 9 9 1 169.80 190.22 51.08 o 10 9 1 69.47 51.67 72.32 o -9 10 1 74.63 26.39 51.63 o -8 10 1 250.25 206.95 123.27 o -7 10 1 28.78 16.40 49.15 o -6 10 1 222.51 387.97 52.02 o -5 10 1 323.20 331.27 47.53 o -4 10 1 1047.27 1041.91 66.50 o -3 10 1 294.51 392.76 45.61 o -2 10 1 234.57 364.84 68.36 o -1 10 1 933.48 998.15 59.35 o 0 10 1 15.79 0.47 20.66 o 1 10 1 776.94 816.05 37.30 o 2 10 1 198.52 382.35 105.52 o 3 10 1 313.68 413.56 44.49 o 4 10 1 971.63 1001.64 64.66 o 5 10 1 417.74 348.67 94.90 o 6 10 1 286.98 414.59 68.63 o 7 10 1 40.70 124.29 49.35 o 8 10 1 271.91 251.82 67.29 o 9 10 1 76.45 11.85 56.56 o -8 11 1 2.29 -56.76 71.15 o -7 11 1 89.57 99.57 53.71 o -6 11 1 339.77 340.64 53.45 o -5 11 1 194.56 159.42 47.55 o -4 11 1 657.56 724.05 59.30 o -3 11 1 34.10 0.12 40.18 o -2 11 1 225.02 255.12 70.85 o -1 11 1 1064.14 1300.71 99.69 o 0 11 1 476.29 443.91 30.72 o 1 11 1 997.11 1023.80 43.43 o 2 11 1 189.61 258.67 42.83 o 3 11 1 32.44 124.45 40.85 o 4 11 1 588.32 588.72 63.21 o 5 11 1 183.74 128.33 46.40 o 6 11 1 347.70 380.88 111.25 o 7 11 1 89.76 73.61 50.35 o 8 11 1 0.51 -19.54 52.28 o -7 12 1 51.82 12.88 54.32 o -6 12 1 91.63 179.71 75.18 o -5 12 1 31.58 32.44 55.84 o -4 12 1 38.23 54.75 82.24 o -3 12 1 175.36 191.32 103.83 o -2 12 1 474.64 515.48 158.00 o -1 12 1 618.90 616.33 41.25 o 0 12 1 0.22 33.22 26.99 o 1 12 1 564.49 600.17 41.66 o 2 12 1 510.26 499.11 53.67 o 3 12 1 160.59 231.89 48.38 o 4 12 1 39.14 103.56 47.03 o 5 12 1 25.98 78.86 47.65 o 6 12 1 94.37 16.47 50.06 o 7 12 1 26.90 61.84 144.80 o -6 13 1 22.99 -17.70 55.73 o -5 13 1 39.17 -2.09 52.18 o -4 13 1 57.12 69.85 53.17 o -3 13 1 423.89 451.48 71.23 o -2 13 1 163.74 206.34 103.61 o -1 13 1 110.12 104.59 44.19 o 0 13 1 307.70 200.57 46.36 o 1 13 1 112.38 100.78 57.08 o 2 13 1 160.62 171.71 46.55 o 3 13 1 417.77 474.98 56.83 o 4 13 1 48.74 45.19 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