#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:57:48 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180931 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201138.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_2201138_Fobs loop_ _publ_author_name 'Fagnou, Keith' 'Lautens, Mark' 'Lough, Alan J.' _publ_section_title ; (1R,2R)-2-(2-Bromophenoxy)-1,2-dihydronaphthalen-1-ol ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o540 _journal_page_last o541 _journal_volume 58 _journal_year 2002 _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 4.6070 _cell_length_b 11.2898 _cell_length_c 24.9751 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file na6146Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k0169 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.31 _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 1815.25 1850.57 141.81 o 4 0 0 3560.83 3694.33 358.09 o 1 1 0 3477.25 3481.78 136.12 o 2 1 0 5821.39 5575.95 289.71 o 3 1 0 1506.38 1564.06 88.47 o 4 1 0 786.55 922.29 77.74 o 5 1 0 2.35 14.12 52.96 o 0 2 0 1716.21 1564.67 199.59 o 1 2 0 45929.55 48644.61 1870.48 o 2 2 0 31.83 38.84 21.18 o 3 2 0 1049.00 1067.86 74.26 o 4 2 0 126.21 148.30 49.43 o 5 2 0 2067.57 2281.69 240.55 o 1 3 0 10173.46 10082.70 483.24 o 2 3 0 706.03 685.85 42.42 o 3 3 0 5693.52 6154.38 274.08 o 4 3 0 32.07 63.55 42.37 o 5 3 0 12.90 10.59 56.49 o 0 4 0 11907.25 10878.98 878.93 o 1 4 0 4615.29 4725.95 185.61 o 2 4 0 589.63 547.79 42.41 o 3 4 0 524.16 554.67 52.99 o 4 4 0 1470.28 1587.74 113.16 o 5 4 0 9.35 63.55 74.14 o 1 5 0 352.22 335.63 21.20 o 2 5 0 4364.80 4430.19 238.22 o 3 5 0 158.28 183.62 31.78 o 4 5 0 511.56 526.32 67.11 o 5 5 0 0.10 31.77 52.96 o 0 6 0 4305.49 4231.79 217.11 o 1 6 0 3216.93 3039.09 198.82 o 2 6 0 748.73 671.52 38.88 o 3 6 0 309.43 310.79 49.44 o 4 6 0 516.41 434.47 60.05 o 1 7 0 1668.01 1649.40 84.95 o 2 7 0 0.94 -10.59 17.65 o 3 7 0 222.52 176.56 38.84 o 4 7 0 101.53 70.61 49.43 o 0 8 0 2693.47 2930.96 425.29 o 1 8 0 854.41 858.89 63.62 o 2 8 0 237.68 226.01 17.66 o 3 8 0 4.33 31.77 28.24 o 4 8 0 671.30 695.93 63.59 o 1 9 0 112.40 95.33 24.72 o 2 9 0 920.96 894.13 81.28 o 3 9 0 0.54 -3.53 31.77 o 4 9 0 28.36 81.20 95.32 o 0 10 0 519.11 582.87 113.04 o 1 10 0 903.31 911.78 63.61 o 2 10 0 240.38 204.81 52.97 o 3 10 0 145.66 123.58 31.78 o 1 11 0 350.00 381.42 28.25 o 2 11 0 77.60 98.86 42.37 o 3 11 0 216.92 144.77 74.15 o 0 12 0 1212.17 1035.66 169.66 o 1 12 0 464.43 529.80 38.85 o 2 12 0 14.77 -7.06 38.83 o 1 13 0 151.27 134.17 151.83 o 1 0 1 652.28 609.00 24.79 o 2 0 1 1217.07 1164.74 53.10 o 3 0 1 2285.30 2295.83 106.29 o 4 0 1 530.50 402.72 60.05 o 5 0 1 495.60 420.32 77.71 o -5 1 1 35.75 14.12 60.02 o -4 1 1 564.53 579.37 70.65 o -3 1 1 2129.79 2121.65 109.80 o -2 1 1 2206.35 2075.52 88.70 o -1 1 1 678.33 605.40 28.32 o 1 1 1 394.67 442.02 31.83 o 2 1 1 1925.16 1808.29 70.91 o 3 1 1 2598.06 2910.07 145.33 o 4 1 1 528.86 568.75 56.52 o 5 1 1 34.39 52.96 67.08 o -5 2 1 42.44 -67.08 67.08 o -4 2 1 1381.16 1354.33 99.01 o -3 2 1 1466.73 1471.88 88.45 o -2 2 1 2478.81 2445.27 110.02 o -1 2 1 4308.26 4031.45 179.18 o 0 2 1 9124.62 8967.12 344.32 o 1 2 1 4454.46 4273.67 204.36 o 2 2 1 2074.37 2095.67 78.01 o 3 2 1 1382.57 1408.02 99.06 o 4 2 1 1563.66 1443.04 84.88 o 5 2 1 66.59 63.55 56.49 o -5 3 1 67.25 28.24 52.96 o -4 3 1 195.24 197.74 38.84 o -3 3 1 501.15 515.81 49.46 o -2 3 1 1852.46 1700.76 74.41 o -1 3 1 544.88 516.24 24.75 o 0 3 1 1203.39 1191.48 53.19 o 1 3 1 409.08 406.47 24.74 o 2 3 1 1681.57 1558.51 81.47 o 3 3 1 528.60 671.28 45.93 o 4 3 1 144.33 123.58 45.90 o 5 3 1 81.72 81.20 67.08 o -5 4 1 639.61 738.29 105.98 o -4 4 1 33.22 49.43 45.90 o -3 4 1 1194.50 1251.81 77.80 o -2 4 1 3755.85 4154.81 181.26 o -1 4 1 5851.75 5924.29 297.11 o 0 4 1 1453.02 1339.90 67.35 o 1 4 1 5692.12 5460.48 239.75 o 2 4 1 3921.99 4042.27 177.76 o 3 4 1 1467.42 1506.99 84.90 o 4 4 1 61.78 24.71 45.90 o 5 4 1 772.32 780.78 88.32 o -5 5 1 62.04 130.63 81.20 o -4 5 1 65.46 24.71 38.84 o -3 5 1 2748.24 2923.01 159.44 o -2 5 1 462.57 409.83 31.80 o -1 5 1 3650.08 3659.63 167.16 o 0 5 1 131.36 155.38 10.59 o 1 5 1 4508.47 4652.76 188.82 o 2 5 1 319.59 317.90 28.26 o 3 5 1 2227.92 2407.64 120.38 o 4 5 1 45.42 14.12 45.90 o 5 5 1 71.11 144.75 67.08 o -4 6 1 544.37 618.16 74.18 o -3 6 1 382.31 370.86 45.92 o -2 6 1 327.90 303.76 42.39 o -1 6 1 831.98 901.56 88.39 o 0 6 1 2188.49 1878.83 116.98 o 1 6 1 1041.08 1043.36 49.52 o 2 6 1 336.26 293.17 24.72 o 3 6 1 300.06 314.32 42.38 o 4 6 1 679.48 830.22 84.79 o -4 7 1 312.88 289.58 49.44 o -3 7 1 18.17 21.18 31.77 o -2 7 1 4591.05 4767.20 202.48 o -1 7 1 25.33 3.53 17.65 o 0 7 1 466.57 540.56 28.26 o 1 7 1 11.56 14.12 17.65 o 2 7 1 4965.62 5437.76 231.02 o 3 7 1 14.95 10.59 31.77 o 4 7 1 237.68 275.43 56.50 o -4 8 1 288.12 254.26 52.97 o -3 8 1 131.59 123.58 28.25 o -2 8 1 390.17 328.48 24.72 o -1 8 1 590.03 558.25 42.40 o 0 8 1 1860.53 1826.55 194.69 o 1 8 1 447.26 459.23 38.86 o 2 8 1 402.22 416.79 28.26 o 3 8 1 75.24 112.98 28.25 o 4 8 1 311.97 349.61 52.97 o -4 9 1 14.98 35.30 60.02 o -3 9 1 1199.73 1223.02 84.83 o -2 9 1 335.17 233.09 42.38 o -1 9 1 1007.11 986.21 77.77 o 0 9 1 4.30 35.30 45.89 o 1 9 1 940.60 911.91 74.23 o 2 9 1 298.81 247.21 42.38 o 3 9 1 1130.60 1272.42 84.83 o 4 9 1 8.35 -24.71 45.90 o -3 10 1 101.63 77.68 21.18 o -2 10 1 28.28 28.24 31.77 o -1 10 1 968.52 1032.01 74.22 o 0 10 1 543.14 572.28 67.12 o 1 10 1 1114.85 1198.32 74.23 o 2 10 1 18.05 7.06 31.77 o 3 10 1 95.66 130.64 31.78 o -3 11 1 8.26 42.36 56.49 o -2 11 1 750.82 731.34 77.73 o -1 11 1 424.71 455.62 42.38 o 0 11 1 149.63 134.18 60.03 o 1 11 1 437.30 462.69 35.32 o 2 11 1 570.71 505.13 52.99 o 3 11 1 10.72 -67.08 67.08 o -2 12 1 220.60 236.58 56.50 o -1 12 1 6.87 28.24 14.12 o 0 12 1 308.15 282.52 77.69 o 1 12 1 18.56 17.65 14.12 o 2 12 1 246.44 176.56 49.44 o -1 13 1 201.61 -14.12 127.12 o 0 13 1 172.42 261.29 151.83 o 1 13 1 156.03 148.30 137.70 o 1 0 2 568.50 601.63 31.85 o 2 0 2 237.70 229.60 24.73 o 3 0 2 947.05 1053.60 67.18 o 4 0 2 666.04 625.37 60.06 o 5 0 2 15.44 -42.37 60.02 o -5 1 2 3.85 -91.79 98.85 o -4 1 2 391.26 377.92 56.51 o -3 1 2 1808.79 1745.31 81.42 o -2 1 2 2757.97 2738.60 120.77 o -1 1 2 2038.80 2035.84 103.22 o 1 1 2 1504.37 1537.86 78.14 o 2 1 2 3078.80 2811.63 113.74 o 3 1 2 1704.93 1840.60 106.19 o 4 1 2 262.45 289.58 49.44 o 5 1 2 0.52 -49.43 63.55 o -5 2 2 586.39 519.26 63.58 o -4 2 2 82.97 70.61 45.90 o -3 2 2 445.80 480.45 35.33 o -2 2 2 260.29 264.92 21.19 o -1 2 2 3888.34 3870.32 236.08 o 0 2 2 7.14 10.59 3.53 o 1 2 2 4893.42 4644.12 236.87 o 2 2 2 268.61 233.14 21.19 o 3 2 2 294.66 293.15 38.85 o 4 2 2 73.81 21.18 42.37 o 5 2 2 547.19 632.27 88.31 o -5 3 2 111.97 105.92 67.08 o -4 3 2 266.41 356.68 56.50 o -3 3 2 1971.69 2049.90 116.83 o -2 3 2 2932.30 2946.97 120.72 o -1 3 2 1114.83 1023.50 42.50 o 0 3 2 364.02 367.64 14.14 o 1 3 2 1166.30 1133.45 49.59 o 2 3 2 2555.62 2515.52 99.34 o 3 3 2 1793.69 1907.80 102.65 o 4 3 2 305.61 310.78 60.04 o 5 3 2 91.78 28.25 70.61 o -5 4 2 79.71 -49.43 49.43 o -4 4 2 826.25 798.60 81.27 o -3 4 2 173.01 151.84 28.25 o -2 4 2 378.62 367.41 24.73 o -1 4 2 48.18 49.43 7.06 o 0 4 2 10049.69 9295.21 456.96 o 1 4 2 48.48 49.43 10.59 o 2 4 2 549.26 576.01 38.87 o 3 4 2 162.88 190.68 35.31 o 4 4 2 722.49 756.11 63.60 o 5 4 2 90.94 74.14 56.49 o -5 5 2 80.80 134.16 67.08 o -4 5 2 327.03 303.72 42.38 o -3 5 2 643.84 558.27 56.53 o -2 5 2 4530.73 4374.22 202.71 o -1 5 2 248.77 211.93 10.60 o 0 5 2 1097.39 1082.93 53.08 o 1 5 2 248.09 215.46 21.19 o 2 5 2 4229.60 4254.81 199.06 o 3 5 2 764.13 798.66 77.75 o 4 5 2 296.63 307.24 49.44 o 5 5 2 77.60 35.31 74.14 o -4 6 2 369.60 328.45 52.98 o -3 6 2 89.20 134.17 31.78 o -2 6 2 1003.20 1043.00 56.57 o -1 6 2 2866.95 2696.49 141.92 o 0 6 2 344.81 339.13 35.33 o 1 6 2 2616.03 2525.09 117.03 o 2 6 2 1024.85 1014.75 67.18 o 3 6 2 59.24 74.14 35.31 o 4 6 2 519.02 596.95 67.11 o -4 7 2 91.43 67.08 45.90 o -3 7 2 2586.49 2606.13 145.18 o -2 7 2 514.43 565.25 35.33 o -1 7 2 3261.11 3242.93 219.98 o 0 7 2 402.69 459.25 21.20 o 1 7 2 3088.43 3018.60 216.37 o 2 7 2 509.59 473.39 52.99 o 3 7 2 2096.62 2222.45 123.86 o 4 7 2 72.38 81.20 42.37 o -4 8 2 331.51 296.65 49.44 o -3 8 2 314.53 282.53 35.32 o -2 8 2 434.10 409.74 24.73 o -1 8 2 1808.50 1769.58 198.19 o 0 8 2 1092.03 1103.20 53.04 o 1 8 2 1985.17 1996.57 116.82 o 2 8 2 490.32 438.03 31.79 o 3 8 2 372.99 346.12 38.85 o 4 8 2 438.77 437.95 60.04 o -4 9 2 554.20 695.84 120.09 o -3 9 2 193.25 130.65 31.78 o -2 9 2 1449.21 1347.31 113.16 o -1 9 2 48.48 52.96 24.71 o 0 9 2 101.51 49.43 49.43 o 1 9 2 25.43 17.65 24.71 o 2 9 2 1456.80 1570.10 123.77 o 3 9 2 208.07 194.21 35.31 o 4 9 2 483.33 395.58 52.98 o -3 10 2 31.43 21.18 17.65 o -2 10 2 51.63 31.78 74.14 o -1 10 2 539.94 487.49 49.46 o 0 10 2 2339.63 2244.39 194.70 o 1 10 2 513.88 519.27 38.86 o 2 10 2 23.49 7.06 35.30 o 3 10 2 18.27 7.06 31.77 o -3 11 2 349.20 339.02 81.22 o -2 11 2 141.82 218.91 52.96 o -1 11 2 392.49 448.54 49.45 o 0 11 2 11.15 77.67 42.36 o 1 11 2 508.63 505.11 42.39 o 2 11 2 151.02 137.71 38.84 o 3 11 2 424.47 381.43 105.95 o -2 12 2 18.11 45.90 31.77 o -1 12 2 639.94 678.26 42.39 o 0 12 2 55.33 -10.59 63.55 o 1 12 2 559.99 628.75 45.92 o 2 12 2 37.52 0.00 35.30 o -1 13 2 69.45 -38.84 130.63 o 0 13 2 135.27 134.17 102.39 o 1 13 2 65.70 31.78 84.73 o 1 0 3 19186.16 18775.95 1118.74 o 2 0 3 292.73 250.82 24.73 o 3 0 3 629.46 629.01 42.41 o 4 0 3 273.48 271.93 56.50 o 5 0 3 1072.12 1127.37 98.95 o -5 1 3 92.45 81.21 63.55 o -4 1 3 354.68 473.27 56.51 o -3 1 3 2913.63 2971.58 117.02 o -2 1 3 2488.86 2420.79 124.23 o -1 1 3 13936.88 14074.69 831.42 o 0 1 3 3324.67 3102.53 133.48 o 1 1 3 14376.44 14545.62 687.69 o 2 1 3 2404.81 2136.44 99.37 o 3 1 3 2905.54 2943.18 113.47 o 4 1 3 448.83 448.59 60.05 o 5 1 3 87.08 31.78 81.21 o -5 2 3 221.88 211.87 52.97 o -4 2 3 1824.93 1744.18 130.90 o -3 2 3 940.24 1046.45 56.56 o -2 2 3 1189.47 1185.59 60.16 o -1 2 3 641.76 693.40 38.92 o 0 2 3 6024.91 5463.49 214.04 o 1 2 3 963.80 1051.82 56.66 o 2 2 3 1229.87 1295.41 56.63 o 3 2 3 843.99 904.91 49.49 o 4 2 3 1942.03 1910.72 113.23 o 5 2 3 200.47 215.39 67.09 o -5 3 3 64.73 165.94 67.08 o -4 3 3 467.48 487.45 74.18 o -3 3 3 483.55 579.38 42.39 o -2 3 3 13049.49 13238.79 564.43 o -1 3 3 3357.80 3373.98 142.51 o 0 3 3 1075.13 1041.73 35.43 o 1 3 3 2996.40 2765.60 142.37 o 2 3 3 13072.37 13659.07 510.18 o 3 3 3 553.76 558.24 42.40 o 4 3 3 477.11 480.39 56.52 o 5 3 3 38.33 7.06 56.49 o -5 4 3 378.71 268.40 67.10 o -4 4 3 306.21 339.03 52.97 o -3 4 3 630.46 593.61 42.40 o -2 4 3 1914.93 2029.73 102.73 o -1 4 3 1157.42 1118.59 53.10 o 0 4 3 1450.16 1353.82 49.62 o 1 4 3 1140.82 1061.91 67.25 o 2 4 3 2025.24 2093.90 88.57 o 3 4 3 679.68 703.20 56.54 o 4 4 3 304.05 331.97 63.57 o 5 4 3 436.33 550.96 130.68 o -5 5 3 91.50 123.57 60.02 o -4 5 3 120.84 144.76 45.90 o -3 5 3 3141.88 3356.86 205.59 o -2 5 3 675.75 632.62 38.88 o -1 5 3 2180.85 2106.10 85.09 o 0 5 3 671.54 593.97 24.75 o 1 5 3 2226.65 2297.77 106.38 o 2 5 3 663.27 728.03 42.41 o 3 5 3 3150.29 3303.72 209.14 o 4 5 3 153.32 162.42 45.90 o 5 5 3 87.43 105.92 63.55 o -4 6 3 254.93 324.88 60.03 o -3 6 3 1011.11 1035.68 81.30 o -2 6 3 476.51 434.54 24.73 o -1 6 3 1981.60 1951.88 63.76 o 0 6 3 3995.07 3816.04 124.47 o 1 6 3 2224.80 2225.58 113.41 o 2 6 3 360.11 399.14 56.52 o 3 6 3 1028.69 1155.88 67.16 o 4 6 3 282.48 342.55 52.97 o -4 7 3 127.45 162.42 45.90 o -3 7 3 62.28 42.37 28.24 o -2 7 3 1686.75 1847.02 92.00 o -1 7 3 712.79 742.18 38.88 o 0 7 3 23.58 42.37 14.12 o 1 7 3 672.51 685.59 45.94 o 2 7 3 1795.52 1949.92 106.17 o 3 7 3 101.39 91.80 52.96 o 4 7 3 155.92 109.46 49.43 o -4 8 3 346.81 300.18 52.97 o -3 8 3 238.45 211.88 52.97 o -2 8 3 1044.04 1021.59 53.02 o -1 8 3 1123.16 1085.49 102.54 o 0 8 3 1010.78 997.00 38.89 o 1 8 3 1023.06 1025.24 67.17 o 2 8 3 1220.96 1191.53 70.71 o 3 8 3 230.37 215.41 35.31 o 4 8 3 369.71 381.41 63.57 o -4 9 3 89.74 165.94 95.33 o -3 9 3 666.78 657.10 49.46 o -2 9 3 249.33 162.44 35.31 o -1 9 3 417.54 409.73 42.39 o 0 9 3 1147.10 1177.34 56.57 o 1 9 3 454.01 469.80 42.39 o 2 9 3 207.76 148.31 21.19 o 3 9 3 604.41 607.60 49.46 o 4 9 3 71.13 81.20 52.96 o -3 10 3 453.35 448.55 67.11 o -2 10 3 330.80 286.06 52.97 o -1 10 3 435.24 469.77 45.92 o 0 10 3 353.83 367.31 60.04 o 1 10 3 434.34 420.32 38.85 o 2 10 3 343.08 402.61 52.97 o 3 10 3 443.46 360.25 52.98 o -2 11 3 660.98 674.74 102.45 o -1 11 3 452.59 427.38 45.92 o 0 11 3 27.15 -24.71 56.49 o 1 11 3 350.83 303.72 38.85 o 2 11 3 694.77 685.37 74.19 o 3 11 3 78.04 24.71 52.96 o -2 12 3 5.90 -7.06 31.77 o -1 12 3 475.98 519.21 35.32 o 0 12 3 856.32 618.34 148.40 o 1 12 3 464.84 533.33 42.38 o 2 12 3 13.05 21.18 42.36 o -1 13 3 180.08 247.17 151.83 o 0 13 3 50.70 -102.39 102.39 o 1 13 3 165.79 105.93 134.17 o 0 0 4 334.44 307.78 28.30 o 1 0 4 38.05 42.37 10.59 o 2 0 4 65.14 74.15 21.19 o 3 0 4 1128.87 1060.93 53.05 o 4 0 4 1710.60 1581.26 106.12 o 5 0 4 39.75 7.06 45.90 o -5 1 4 474.26 512.14 74.17 o -4 1 4 671.83 731.36 70.66 o -3 1 4 1044.00 982.99 56.57 o -2 1 4 4802.13 4821.72 246.08 o -1 1 4 9932.17 9632.24 511.19 o 0 1 4 17902.70 17635.80 810.22 o 1 1 4 10152.54 10348.08 602.91 o 2 1 4 5294.88 5023.04 274.89 o 3 1 4 1008.21 997.08 56.57 o 4 1 4 849.33 844.60 67.14 o 5 1 4 461.82 565.11 67.11 o -5 2 4 674.69 717.13 84.78 o -4 2 4 45.48 49.43 35.31 o -3 2 4 447.00 423.92 42.39 o -2 2 4 2332.51 2298.50 120.60 o -1 2 4 4548.16 4424.47 236.26 o 0 2 4 1115.77 1110.13 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