#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210737.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_2210737_Fobs loop_ _publ_author_name 'Akitsu, Takashiro' 'Einaga, Yasuaki' _publ_section_title ; A chiral photochromic Schiff base: (R)-4-bromo-2-[(1-phenylethyl)iminomethyl]phenol ; _journal_coeditor_code OB2054 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4315 _journal_page_last o4317 _journal_volume 62 _journal_year 2006 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 129.070 _cell_angle_gamma 90.000 _cell_length_a 20.9548 _cell_length_b 5.7945 _cell_length_c 14.6109 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7680 _[local]_cod_data_source_file ob2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Br-sal-R-phenea' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-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 1270.99 1581.54 4.89 o 4 0 0 19938.95 21016.69 1707.11 o 6 0 0 12493.03 13267.48 872.53 o 8 0 0 2255.64 2441.87 131.72 o 10 0 0 1335.13 1452.75 12.74 o 12 0 0 4930.34 5242.31 24.41 o 14 0 0 4.87 -10.22 10.22 o 16 0 0 313.97 293.30 13.65 o 18 0 0 376.55 344.22 13.69 o 20 0 0 17.44 13.75 9.78 o 1 1 0 10551.35 11148.96 41.87 o 3 1 0 4764.69 5160.52 59.28 o 5 1 0 5259.45 5757.55 117.02 o 7 1 0 2798.56 3141.51 51.14 o 9 1 0 139.07 135.01 7.51 o 11 1 0 1638.34 1654.50 14.81 o 13 1 0 1795.59 1778.48 17.43 o 15 1 0 89.88 73.13 6.90 o 17 1 0 214.53 194.27 14.73 o 19 1 0 136.84 101.29 9.95 o 0 2 0 30340.76 32700.24 89.46 o 2 2 0 2103.24 2242.31 17.51 o 4 2 0 2297.78 2593.69 8.67 o 6 2 0 10582.09 11903.74 84.72 o 8 2 0 1191.55 1216.84 12.24 o 10 2 0 335.42 338.46 10.23 o 12 2 0 2273.87 2323.65 19.36 o 14 2 0 103.69 90.88 8.57 o 16 2 0 158.88 158.07 14.00 o 18 2 0 158.10 158.18 13.82 o 20 2 0 11.99 9.01 14.83 o 1 3 0 6062.08 6464.13 36.02 o 3 3 0 25.87 22.13 3.71 o 5 3 0 2150.55 2322.08 15.95 o 7 3 0 2491.01 2647.11 17.91 o 9 3 0 3.97 1.00 9.33 o 11 3 0 1803.89 1879.38 19.04 o 13 3 0 822.24 875.97 16.54 o 15 3 0 110.91 103.54 8.22 o 17 3 0 193.60 221.70 14.43 o 19 3 0 76.33 84.30 9.08 o 0 4 0 1347.91 1333.80 12.18 o 2 4 0 496.85 597.81 9.84 o 4 4 0 407.27 438.69 10.86 o 6 4 0 2943.09 3050.47 21.62 o 8 4 0 128.03 148.70 11.45 o 10 4 0 174.96 168.94 13.07 o 12 4 0 347.17 361.82 15.24 o 14 4 0 67.92 62.91 7.45 o 16 4 0 60.89 58.39 8.34 o 1 5 0 751.83 797.29 12.93 o 3 5 0 25.27 22.09 5.59 o 5 5 0 335.34 310.53 13.35 o 7 5 0 469.26 479.71 15.33 o 9 5 0 57.90 62.68 8.13 o 11 5 0 249.38 264.84 14.24 o 13 5 0 113.38 103.15 10.26 o 15 5 0 2.29 -12.39 15.24 o 0 6 0 814.75 948.17 15.99 o 2 6 0 51.10 57.81 6.78 o 4 6 0 90.77 96.39 7.44 o 6 6 0 76.48 82.85 7.15 o 8 6 0 111.60 108.80 10.11 o 10 6 0 28.31 21.97 14.92 o 12 6 0 82.21 85.90 9.37 o 1 7 0 26.59 27.29 7.05 o 3 7 0 27.09 -4.34 12.51 o 5 7 0 53.57 35.63 7.88 o 7 7 0 25.48 20.27 14.86 o -20 0 1 173.19 146.12 13.66 o -18 0 1 8.39 7.64 12.79 o -16 0 1 1233.30 1169.46 16.96 o -14 0 1 1431.13 1386.01 15.45 o -12 0 1 51.84 48.11 4.50 o -10 0 1 4351.06 4583.79 18.79 o -8 0 1 3825.83 4166.69 95.66 o -6 0 1 2142.56 2160.70 48.29 o -4 0 1 63.00 72.82 2.50 o 2 0 1 1595.29 1940.87 7.22 o 4 0 1 9413.73 9067.12 1230.61 o 6 0 1 43.36 56.26 3.93 o 8 0 1 1987.04 1977.99 13.30 o 10 0 1 2394.65 2330.57 16.41 o 12 0 1 445.71 396.32 11.60 o 14 0 1 90.46 80.76 6.78 o 16 0 1 388.53 388.31 15.48 o 18 0 1 9.95 -1.55 12.98 o 20 0 1 41.43 7.96 14.94 o -21 1 1 105.01 94.51 8.35 o -19 1 1 89.47 68.68 7.28 o -17 1 1 115.08 109.28 9.24 o -15 1 1 696.52 664.01 14.21 o -13 1 1 368.53 341.95 10.74 o -11 1 1 1116.74 1189.97 12.47 o -9 1 1 8586.86 9563.82 87.77 o -7 1 1 816.20 873.43 8.41 o -5 1 1 9572.77 10446.74 409.08 o -3 1 1 14773.04 14248.04 53.09 o -1 1 1 7523.28 7470.57 35.74 o 1 1 1 3697.12 4131.68 11.00 o 3 1 1 25888.54 27762.97 1589.45 o 5 1 1 4325.28 4849.62 234.47 o 7 1 1 3102.58 3230.84 108.79 o 9 1 1 3111.30 3344.47 18.66 o 11 1 1 590.78 615.18 12.32 o 13 1 1 257.30 228.97 12.21 o 15 1 1 418.58 383.81 14.87 o 17 1 1 29.53 26.74 7.18 o 19 1 1 28.67 22.36 8.20 o -20 2 1 145.33 134.88 10.42 o -18 2 1 20.72 16.77 7.03 o -16 2 1 717.51 690.98 16.15 o -14 2 1 1068.72 1075.23 16.04 o -12 2 1 23.86 11.46 9.27 o -10 2 1 4146.85 4476.30 21.34 o -8 2 1 6554.96 6997.63 23.48 o -6 2 1 1915.03 2253.63 68.74 o -4 2 1 6685.18 7161.65 381.47 o -2 2 1 3403.88 3769.42 65.48 o 0 2 1 919.86 954.28 37.34 o 2 2 1 5181.69 5344.12 80.69 o 4 2 1 3985.74 4222.21 101.22 o 6 2 1 3492.75 4190.29 18.94 o 8 2 1 1408.42 1595.45 14.30 o 10 2 1 936.08 956.58 13.91 o 12 2 1 34.89 13.30 11.19 o 14 2 1 355.14 354.91 14.64 o 16 2 1 282.33 276.18 13.84 o 18 2 1 11.65 7.05 14.04 o -19 3 1 16.31 -4.44 14.33 o -17 3 1 97.53 92.29 9.22 o -15 3 1 294.08 306.57 14.31 o -13 3 1 123.98 126.37 12.03 o -11 3 1 117.44 109.53 7.36 o -9 3 1 1375.82 1524.54 15.22 o -7 3 1 444.62 425.22 9.84 o -5 3 1 836.97 840.23 10.86 o -3 3 1 3530.12 3864.04 102.27 o -1 3 1 1841.20 2136.86 68.86 o 1 3 1 740.77 787.97 6.10 o 3 3 1 5487.55 5744.36 22.02 o 5 3 1 960.94 983.55 12.25 o 7 3 1 72.32 78.20 6.54 o 9 3 1 376.91 391.11 12.18 o 11 3 1 431.17 436.60 13.98 o 13 3 1 50.67 52.50 7.75 o 15 3 1 200.14 204.34 13.86 o 17 3 1 54.04 51.77 8.49 o -18 4 1 3.19 -3.40 14.81 o -16 4 1 169.23 154.65 14.41 o -14 4 1 221.49 233.32 15.41 o -12 4 1 7.53 3.45 12.24 o -10 4 1 988.46 1087.74 16.69 o -8 4 1 1645.31 1681.41 17.97 o -6 4 1 78.28 81.39 7.04 o -4 4 1 1617.09 1663.63 15.09 o -2 4 1 1076.61 1152.34 11.66 o 0 4 1 106.05 101.80 5.31 o 2 4 1 1623.41 1778.68 14.60 o 4 4 1 1451.46 1404.98 15.30 o 6 4 1 1441.30 1530.01 17.30 o 8 4 1 462.36 482.42 14.17 o 10 4 1 305.74 312.33 14.48 o 12 4 1 25.03 18.45 14.30 o 14 4 1 252.69 246.58 14.74 o 16 4 1 90.67 102.50 8.99 o -15 5 1 57.96 66.94 8.54 o -13 5 1 58.34 57.01 7.78 o -11 5 1 23.72 20.00 8.29 o -9 5 1 850.73 850.78 17.87 o -7 5 1 106.23 99.39 9.12 o -5 5 1 220.78 207.11 11.84 o -3 5 1 556.41 574.54 11.93 o -1 5 1 275.37 254.09 10.38 o 1 5 1 265.23 294.50 10.87 o 3 5 1 1193.92 1264.42 16.11 o 5 5 1 511.41 552.50 14.71 o 7 5 1 149.29 128.25 9.80 o 9 5 1 64.50 59.39 8.56 o 11 5 1 65.97 69.36 8.03 o 13 5 1 23.08 30.34 8.53 o -12 6 1 24.60 26.95 8.72 o -10 6 1 89.03 95.30 8.48 o -8 6 1 109.12 103.75 9.72 o -6 6 1 10.69 5.60 11.75 o -4 6 1 90.47 102.37 8.78 o -2 6 1 117.58 133.86 12.29 o 0 6 1 5.97 2.48 6.71 o 2 6 1 93.89 109.41 8.82 o 4 6 1 59.90 48.21 6.70 o 6 6 1 4.13 7.68 12.62 o 8 6 1 105.39 128.24 10.19 o 10 6 1 77.78 63.25 8.98 o -7 7 1 10.19 24.02 8.26 o -5 7 1 55.78 67.28 7.53 o -3 7 1 103.07 121.27 8.97 o -1 7 1 18.01 -1.02 12.14 o 1 7 1 1.88 -12.24 12.24 o 3 7 1 60.64 54.13 7.48 o 5 7 1 39.15 24.99 8.13 o -22 0 2 63.64 54.05 8.08 o -20 0 2 60.77 55.36 7.07 o -18 0 2 640.76 639.14 15.51 o -16 0 2 17.80 11.58 10.13 o -14 0 2 238.55 240.29 9.89 o -12 0 2 2334.06 2372.27 15.28 o -10 0 2 1757.52 1915.12 27.90 o -8 0 2 1252.44 1383.92 25.48 o -6 0 2 10403.97 11174.99 440.02 o -4 0 2 146.71 140.17 2.49 o -2 0 2 9688.22 7817.14 27.93 o 0 0 2 5549.02 5678.64 1233.38 o 2 0 2 1912.03 1959.95 347.61 o 4 0 2 238.42 222.08 24.80 o 6 0 2 5910.31 6239.02 553.72 o 8 0 2 1667.00 1822.89 14.16 o 10 0 2 453.31 468.56 11.17 o 12 0 2 23.90 28.55 6.09 o 14 0 2 247.99 261.42 13.64 o 16 0 2 29.62 23.79 7.14 o 18 0 2 144.59 127.52 10.38 o -21 1 2 3.20 -4.92 13.10 o -19 1 2 295.84 311.49 12.96 o -17 1 2 378.07 384.54 13.57 o -15 1 2 321.57 284.25 11.29 o -13 1 2 1082.63 1106.64 13.07 o -11 1 2 1869.63 1592.11 14.99 o -9 1 2 1966.14 2243.94 112.02 o -7 1 2 5197.79 5708.23 353.67 o -5 1 2 13188.17 14079.00 1242.66 o -3 1 2 11744.20 10803.65 45.38 o -1 1 2 3379.81 3193.04 10.03 o 1 1 2 3576.38 3709.49 369.93 o 3 1 2 2946.92 3259.85 318.05 o 5 1 2 2180.99 2350.71 171.35 o 7 1 2 3633.36 3901.49 19.00 o 9 1 2 66.93 86.18 6.34 o 11 1 2 694.50 664.40 13.50 o 13 1 2 967.10 895.81 16.60 o 15 1 2 146.90 129.65 10.37 o 17 1 2 91.11 84.76 8.13 o 19 1 2 93.88 61.66 9.15 o -22 2 2 8.02 -0.03 14.66 o -20 2 2 13.42 8.71 12.98 o -18 2 2 224.14 257.14 14.31 o -16 2 2 100.92 123.68 11.97 o -14 2 2 486.34 515.67 12.73 o -12 2 2 1061.40 1095.93 13.27 o -10 2 2 514.15 508.88 9.45 o -8 2 2 100.21 106.78 10.07 o -6 2 2 7281.77 7747.24 711.57 o -4 2 2 2573.24 2617.21 323.90 o -2 2 2 2758.60 3097.71 201.38 o 0 2 2 5397.02 5884.05 303.50 o 2 2 2 4585.13 4874.99 205.73 o 4 2 2 365.62 357.86 19.87 o 6 2 2 2763.88 2920.99 17.43 o 8 2 2 904.90 961.53 13.33 o 10 2 2 137.10 125.31 10.90 o 12 2 2 306.15 296.43 13.73 o 14 2 2 197.03 156.98 15.07 o 16 2 2 12.18 2.98 13.47 o 18 2 2 37.50 13.38 15.07 o -21 3 2 8.65 -15.22 15.22 o -19 3 2 134.58 133.50 9.93 o -17 3 2 337.94 308.17 15.64 o -15 3 2 25.28 25.74 7.05 o -13 3 2 1025.57 1037.18 15.64 o -11 3 2 970.14 1008.43 13.98 o -9 3 2 525.68 537.21 10.59 o -7 3 2 1404.93 1422.37 13.11 o -5 3 2 2007.13 1870.21 13.85 o -3 3 2 1470.40 1754.38 12.00 o -1 3 2 1159.62 1253.52 40.78 o 1 3 2 1581.25 1736.68 12.34 o 3 3 2 375.49 422.93 9.33 o 5 3 2 1583.23 1723.16 15.51 o 7 3 2 1707.65 1821.80 17.40 o 9 3 2 96.79 83.97 8.10 o 11 3 2 281.54 299.04 14.27 o 13 3 2 168.19 166.00 10.82 o 15 3 2 19.56 -8.76 13.80 o 17 3 2 41.49 45.61 8.90 o -18 4 2 67.84 79.20 8.23 o -16 4 2 156.24 154.46 13.09 o -14 4 2 128.36 121.80 9.70 o -12 4 2 329.43 349.38 13.57 o -10 4 2 60.81 55.52 6.18 o -8 4 2 144.73 172.42 10.56 o -6 4 2 1759.92 1718.99 16.60 o -4 4 2 587.31 628.86 10.22 o -2 4 2 127.55 125.96 7.85 o 0 4 2 843.44 882.25 12.08 o 2 4 2 1274.00 1342.05 14.02 o 4 4 2 13.27 6.19 9.67 o 6 4 2 591.21 636.77 14.16 o 8 4 2 384.92 402.44 14.45 o 10 4 2 57.21 41.47 8.10 o 12 4 2 211.44 214.01 13.95 o 14 4 2 66.53 72.02 8.55 o -17 5 2 43.09 42.13 8.80 o -15 5 2 15.35 10.34 14.00 o -13 5 2 156.01 192.75 13.22 o -11 5 2 208.00 204.29 14.55 o -9 5 2 234.43 246.96 14.18 o -7 5 2 145.18 128.47 12.76 o -5 5 2 378.89 369.05 12.11 o -3 5 2 38.70 27.93 5.29 o -1 5 2 252.78 219.50 10.64 o 1 5 2 253.41 280.52 11.28 o 3 5 2 61.91 56.03 6.53 o 5 5 2 404.15 414.37 14.63 o 7 5 2 475.76 496.49 16.65 o 9 5 2 16.91 24.59 7.55 o 11 5 2 91.01 102.82 8.57 o 13 5 2 55.43 60.50 9.22 o -14 6 2 9.38 -4.03 15.64 o -12 6 2 53.97 45.14 8.58 o -10 6 2 17.81 19.55 13.55 o -8 6 2 103.78 88.72 7.81 o -6 6 2 282.14 267.78 14.66 o -4 6 2 39.21 27.27 6.87 o -2 6 2 97.37 130.85 12.03 o 0 6 2 211.67 226.64 9.18 o 2 6 2 41.74 46.23 7.23 o 4 6 2 0.39 2.53 11.39 o 6 6 2 136.97 153.41 13.86 o 8 6 2 24.06 28.17 8.27 o 10 6 2 7.48 10.44 11.08 o -9 7 2 3.48 0.91 15.82 o -7 7 2 2.23 -7.13 14.02 o -5 7 2 86.85 94.86 7.34 o -3 7 2 22.84 2.43 12.20 o -1 7 2 13.97 14.99 7.11 o 1 7 2 26.64 28.77 7.22 o 3 7 2 11.47 -8.36 13.16 o 5 7 2 11.06 8.61 14.48 o -22 0 3 66.36 68.55 7.59 o -20 0 3 303.72 280.32 12.78 o -18 0 3 5.65 3.36 7.76 o -16 0 3 239.83 231.10 10.60 o -14 0 3 3812.93 4040.78 20.81 o -12 0 3 576.08 679.10 9.39 o -10 0 3 7940.31 8943.50 324.27 o -8 0 3 8342.15 8764.41 526.47 o -6 0 3 1874.98 2194.08 198.59 o -4 0 3 1840.00 1812.06 6.65 o -2 0 3 27290.03 22142.19 61.20 o 0 0 3 209.21 207.54 68.54 o 2 0 3 4062.24 4009.68 686.91 o 4 0 3 3859.26 3931.97 517.16 o 6 0 3 1060.71 1130.53 11.64 o 8 0 3 1323.96 1280.11 13.78 o 10 0 3 2466.20 2449.83 20.06 o 12 0 3 188.64 182.04 12.70 o 14 0 3 113.08 101.13 9.98 o 16 0 3 213.98 175.52 14.58 o 18 0 3 17.90 13.97 15.22 o -23 1 3 1.89 13.46 8.04 o -21 1 3 181.01 172.56 13.25 o -19 1 3 154.04 131.90 13.08 o -17 1 3 73.07 78.41 6.28 o -15 1 3 2073.01 2127.46 17.79 o -13 1 3 1088.09 1136.48 12.39 o -11 1 3 20.78 19.67 3.51 o -9 1 3 4828.14 5154.28 345.94 o -7 1 3 3486.35 3680.57 366.47 o -5 1 3 578.82 709.59 92.74 o -3 1 3 39859.08 40871.19 6343.81 o -1 1 3 12253.50 12443.07 1675.70 o 1 1 3 75.15 89.38 3.56 o 3 1 3 9616.30 9974.51 1080.34 o 5 1 3 4161.80 4576.17 19.65 o 7 1 3 37.96 30.11 4.77 o 9 1 3 2169.84 2153.29 18.30 o 11 1 3 525.17 478.47 14.25 o 13 1 3 147.87 133.76 9.74 o 15 1 3 193.57 177.16 13.88 o 17 1 3 31.20 21.53 14.53 o -22 2 3 55.29 56.62 8.19 o -20 2 3 206.51 228.34 13.34 o -18 2 3 78.10 108.59 9.03 o -16 2 3 581.07 645.26 14.33 o -14 2 3 1740.60 1810.69 16.93 o -12 2 3 36.11 30.71 4.44 o -10 2 3 556.55 476.74 8.79 o -8 2 3 4899.66 5415.54 656.35 o -6 2 3 1839.34 2128.57 338.58 o -4 2 3 1169.23 1242.36 185.19 o -2 2 3 8571.70 8933.98 782.03 o 0 2 3 72.68 72.61 3.66 o 2 2 3 887.25 804.74 53.44 o 4 2 3 3384.28 3858.06 19.11 o 6 2 3 359.08 383.51 10.46 o 8 2 3 724.55 768.44 13.62 o 10 2 3 1217.03 1157.36 17.25 o 12 2 3 146.49 114.41 9.71 o 14 2 3 126.19 99.92 9.33 o 16 2 3 96.98 89.67 8.66 o -21 3 3 74.32 86.52 8.44 o -19 3 3 79.68 79.95 7.37 o -17 3 3 12.51 13.57 12.85 o -15 3 3 413.12 423.30 13.51 o -13 3 3 408.42 346.43 11.75 o -11 3 3 17.48 15.27 4.90 o -9 3 3 4460.18 4150.15 21.37 o -7 3 3 3125.30 3000.14 17.15 o -5 3 3 220.36 225.28 7.01 o -3 3 3 5630.95 5374.02 21.32 o -1 3 3 3844.41 3928.93 18.28 o 1 3 3 217.16 256.88 7.93 o 3 3 3 4189.21 4724.70 22.31 o 5 3 3 1677.37 1875.89 16.84 o 7 3 3 78.24 75.49 6.39 o 9 3 3 1093.92 1138.66 17.70 o 11 3 3 472.92 458.40 16.31 o 13 3 3 62.57 62.03 7.79 o 15 3 3 87.80 75.34 8.71 o -20 4 3 46.17 41.33 8.61 o -18 4 3 46.07 50.07 7.66 o -16 4 3 170.56 185.56 13.04 o -14 4 3 415.74 420.84 14.64 o -12 4 3 130.50 125.09 11.46 o -10 4 3 1.39 -0.51 9.79 o -8 4 3 1406.26 1237.68 15.24 o -6 4 3 162.85 127.34 9.09 o -4 4 3 1503.14 1544.57 14.87 o -2 4 3 1294.05 1276.87 13.56 o 0 4 3 50.54 51.04 5.73 o 2 4 3 69.72 78.89 6.65 o 4 4 3 730.29 754.44 14.30 o 6 4 3 63.22 59.81 6.86 o 8 4 3 139.79 164.76 14.03 o 10 4 3 280.26 293.44 16.36 o 12 4 3 17.64 2.51 14.00 o 14 4 3 66.68 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