#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226423.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_2226423_Fobs loop_ _publ_author_name 'Mitsui, Ryosuke' 'Nagasawa, Atsushi' 'Watanabe, Shoji' 'Okamoto, Akiko' 'Yonezawa, Noriyuki' _publ_section_title ; (4-Chlorophenyl)(3,6-dibromo-2-hydroxy-7-methoxy-1-naphthyl)methanone ; _journal_coeditor_code EZ2214 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1761 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.687 _cell_angle_gamma 90.000 _cell_length_a 32.1178 _cell_length_b 11.1814 _cell_length_c 19.7078 _exptl_crystal_F_000 3680.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file ez2214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Yonezawa_Mitui_Cry1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1209.15 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 2679.21 3562.54 85.40 o 6 0 0 63076.58 63897.63 797.35 o 8 0 0 627046.06 471332.97 8425.98 o 10 0 0 315552.38 279437.78 4231.49 o 12 0 0 39385.71 42371.66 439.62 o 14 0 0 87912.06 92044.86 1074.20 o 16 0 0 6761.50 6370.40 80.47 o 18 0 0 6154.17 7421.58 169.06 o 20 0 0 88948.12 84085.69 1125.60 o 22 0 0 243.63 349.10 48.28 o 24 0 0 1853.19 1885.97 72.38 o 26 0 0 1032.41 1078.38 68.55 o 28 0 0 14539.05 14446.93 279.49 o 30 0 0 5534.19 5289.56 174.02 o 32 0 0 2569.78 2226.08 139.82 o 34 0 0 6629.57 5989.44 336.33 o 36 0 0 619.16 512.17 111.05 o 1 1 0 21763.50 22833.74 177.62 o 3 1 0 2735.05 2921.69 28.11 o 5 1 0 12986.59 13369.95 161.78 o 7 1 0 163406.13 149725.80 1353.92 o 9 1 0 4165.47 4175.94 50.15 o 11 1 0 104887.16 104803.86 855.06 o 13 1 0 12320.33 13204.08 104.58 o 15 1 0 17032.06 16260.42 115.01 o 17 1 0 9848.97 9714.07 86.35 o 19 1 0 5052.74 4789.30 54.84 o 21 1 0 24.56 155.07 21.52 o 23 1 0 23.42 81.28 26.04 o 25 1 0 25135.68 24807.64 341.28 o 27 1 0 35099.84 32773.43 447.00 o 29 1 0 385.21 363.43 36.78 o 31 1 0 3618.60 3398.84 97.47 o 33 1 0 926.52 937.99 46.87 o 35 1 0 7920.10 7824.58 157.64 o 37 1 0 364.49 137.67 41.45 o 0 2 0 73063.51 69858.70 799.54 o 2 2 0 1368.76 1213.19 21.76 o 4 2 0 37876.93 37719.52 422.83 o 6 2 0 57202.75 59101.97 518.10 o 8 2 0 24700.92 24175.24 212.96 o 10 2 0 22590.06 24002.17 195.88 o 12 2 0 353.93 748.64 27.44 o 14 2 0 45347.12 47979.02 389.41 o 16 2 0 42094.85 43738.59 336.75 o 18 2 0 61772.34 61925.88 504.22 o 20 2 0 167.15 157.58 17.26 o 22 2 0 8702.09 8503.72 126.96 o 24 2 0 31131.36 30055.19 411.99 o 26 2 0 224.59 241.98 34.43 o 28 2 0 13534.32 13272.51 207.27 o 30 2 0 2878.89 2707.71 72.96 o 32 2 0 358.86 383.67 31.32 o 34 2 0 207.85 129.89 25.22 o 36 2 0 807.86 900.03 131.85 o 1 3 0 47645.05 49686.36 351.79 o 3 3 0 162825.70 148288.86 1344.46 o 5 3 0 77218.91 76393.31 844.24 o 7 3 0 2744.73 3018.56 34.06 o 9 3 0 34557.29 34546.02 252.83 o 11 3 0 80407.63 79496.93 689.11 o 13 3 0 58440.47 57894.62 475.38 o 15 3 0 32670.39 33671.55 268.58 o 17 3 0 70348.64 68320.65 626.56 o 19 3 0 2602.14 2956.72 54.87 o 21 3 0 216.28 272.76 26.21 o 23 3 0 7531.42 7259.99 124.98 o 25 3 0 147.43 188.76 33.43 o 27 3 0 685.05 596.56 52.54 o 29 3 0 6929.76 6303.92 129.83 o 31 3 0 1719.38 1966.49 65.64 o 33 3 0 102.70 125.94 29.92 o 35 3 0 201.80 86.37 20.30 o 0 4 0 57344.21 58902.68 570.89 o 2 4 0 63284.44 62343.19 450.61 o 4 4 0 72.37 163.96 10.92 o 6 4 0 73539.44 73412.33 658.80 o 8 4 0 15570.32 16880.32 182.53 o 10 4 0 10523.92 11072.09 81.22 o 12 4 0 187.98 244.82 20.81 o 14 4 0 70498.23 71570.36 678.82 o 16 4 0 3738.03 3726.17 64.15 o 18 4 0 24499.39 22815.81 268.30 o 20 4 0 117.57 320.89 54.93 o 22 4 0 13141.12 12281.07 179.07 o 24 4 0 16225.02 15412.13 247.42 o 26 4 0 2561.05 2505.27 83.08 o 28 4 0 1846.04 1764.85 70.58 o 30 4 0 996.46 876.41 47.99 o 32 4 0 1983.52 1992.19 83.78 o 34 4 0 1689.42 1651.32 62.19 o 1 5 0 105637.69 109641.62 852.25 o 3 5 0 29469.47 33826.67 216.30 o 5 5 0 23300.28 24457.79 192.47 o 7 5 0 15751.29 17197.67 149.32 o 9 5 0 50266.32 51613.79 619.30 o 11 5 0 49613.37 49783.10 485.17 o 13 5 0 4028.29 4481.43 67.39 o 15 5 0 5413.60 6049.03 82.36 o 17 5 0 15199.04 15953.38 210.25 o 19 5 0 27487.86 26907.38 354.47 o 21 5 0 12591.94 12970.46 225.66 o 23 5 0 5672.84 5645.95 130.69 o 25 5 0 5039.90 5259.73 137.41 o 27 5 0 1312.29 1297.76 69.43 o 29 5 0 22.05 54.70 35.07 o 31 5 0 201.53 254.27 50.23 o 33 5 0 698.89 649.37 49.42 o 0 6 0 15919.15 13575.96 129.08 o 2 6 0 3905.40 4294.11 38.05 o 4 6 0 65109.89 69386.63 751.92 o 6 6 0 43123.57 42074.43 345.96 o 8 6 0 946.80 1204.14 35.01 o 10 6 0 863.61 1040.65 40.22 o 12 6 0 42.64 150.29 28.20 o 14 6 0 33581.08 33190.88 448.14 o 16 6 0 26897.37 25881.74 364.25 o 18 6 0 45.76 105.13 35.24 o 20 6 0 19392.60 19349.19 327.93 o 22 6 0 2123.02 2200.61 88.45 o 24 6 0 113.54 213.28 41.35 o 26 6 0 7069.98 6994.52 164.45 o 28 6 0 1030.75 929.69 67.48 o 30 6 0 465.68 377.80 43.15 o 32 6 0 1859.68 1816.38 80.59 o 1 7 0 748.19 993.52 37.46 o 3 7 0 2133.34 2465.71 48.93 o 5 7 0 959.77 1043.30 32.84 o 7 7 0 8020.75 8005.69 117.43 o 9 7 0 99.37 79.29 25.21 o 11 7 0 1135.48 1299.80 59.26 o 13 7 0 2126.92 2338.31 82.73 o 15 7 0 1625.46 1782.15 71.79 o 17 7 0 1537.01 1615.79 74.29 o 19 7 0 6622.02 6963.23 161.70 o 21 7 0 4962.77 4712.91 125.72 o 23 7 0 1817.43 1671.31 81.71 o 25 7 0 276.65 337.45 47.35 o 27 7 0 4766.19 4877.08 116.86 o 29 7 0 15.57 53.86 29.86 o 31 7 0 172.67 159.91 31.46 o 0 8 0 1014.17 1386.79 150.48 o 2 8 0 9490.41 9710.51 170.66 o 4 8 0 28684.14 28541.52 479.20 o 6 8 0 6391.42 5988.25 137.71 o 8 8 0 6967.62 6568.14 133.85 o 10 8 0 50.16 159.86 37.23 o 12 8 0 23964.30 23639.98 423.82 o 14 8 0 10610.63 10841.81 375.24 o 16 8 0 29394.81 29391.29 567.38 o 18 8 0 326.67 294.35 46.66 o 20 8 0 1799.95 1842.94 96.41 o 22 8 0 1328.26 1587.99 81.83 o 24 8 0 187.58 261.41 46.26 o 26 8 0 471.03 420.55 46.56 o 28 8 0 2037.81 2194.95 74.63 o 30 8 0 29.71 10.81 24.86 o 1 9 0 10702.99 10550.53 219.51 o 3 9 0 19268.79 18200.96 301.10 o 5 9 0 42.69 62.21 43.56 o 7 9 0 701.85 993.96 68.72 o 9 9 0 4003.57 4040.70 118.24 o 11 9 0 316.18 467.64 75.05 o 13 9 0 83.69 102.41 43.88 o 15 9 0 4903.79 4656.14 134.76 o 17 9 0 11101.32 11716.45 237.48 o 19 9 0 23687.43 23033.38 416.11 o 21 9 0 4894.81 5041.04 163.62 o 23 9 0 6204.61 6298.45 163.77 o 25 9 0 21.22 41.01 37.10 o 27 9 0 5.24 20.56 25.46 o 0 10 0 8000.29 7552.79 262.76 o 2 10 0 4835.47 4734.94 155.11 o 4 10 0 1374.04 1525.21 118.54 o 6 10 0 2066.66 1897.27 113.14 o 8 10 0 3989.63 3757.95 127.72 o 10 10 0 5257.50 5092.17 205.50 o 12 10 0 6716.50 6296.76 190.55 o 14 10 0 5541.67 5374.74 163.99 o 16 10 0 8349.58 7879.26 177.16 o 18 10 0 163.72 228.33 58.17 o 20 10 0 783.01 863.00 68.52 o 22 10 0 686.26 771.53 107.02 o 24 10 0 2633.36 2830.86 111.26 o 1 11 0 29392.04 27967.17 544.34 o 3 11 0 7850.09 8374.22 216.09 o 5 11 0 6534.67 6091.63 188.30 o 7 11 0 33.23 135.40 71.78 o 9 11 0 464.57 713.06 154.61 o 11 11 0 11400.31 10904.55 347.21 o 13 11 0 6494.73 6084.70 340.95 o 15 11 0 5935.43 5534.26 429.38 o 17 11 0 8339.44 9126.76 559.94 o 19 11 0 851.65 969.06 82.47 o 21 11 0 36.52 47.28 44.83 o 0 12 0 14950.67 14507.91 604.61 o 2 12 0 44.04 92.82 37.79 o 4 12 0 550.85 574.17 68.03 o 6 12 0 4096.70 4068.90 156.71 o 8 12 0 12235.61 12884.52 301.44 o 10 12 0 1481.07 1439.43 130.61 o 12 12 0 667.77 473.92 73.38 o 14 12 0 1578.41 1736.85 131.29 o 16 12 0 162.13 175.79 67.64 o 1 13 0 9522.00 9073.12 319.52 o 3 13 0 11084.13 11953.79 508.55 o 5 13 0 146.00 170.85 58.67 o 7 13 0 942.39 993.04 458.93 o 9 13 0 3353.00 3200.71 137.44 o -37 1 1 361.45 189.16 34.68 o -35 1 1 663.23 562.98 46.26 o -33 1 1 3213.36 3134.40 100.51 o -31 1 1 2116.99 2121.61 72.16 o -29 1 1 1417.99 1544.92 66.59 o -27 1 1 7792.21 7736.21 128.16 o -25 1 1 145.47 160.74 27.89 o -23 1 1 9715.82 10344.88 150.73 o -21 1 1 1329.38 1258.34 34.90 o -19 1 1 6885.65 7209.02 70.61 o -17 1 1 335.89 491.53 22.11 o -15 1 1 35513.52 35871.92 277.36 o -13 1 1 27870.37 26993.14 201.60 o -11 1 1 21675.24 20960.26 148.86 o -9 1 1 32217.32 30679.55 279.28 o -7 1 1 2812.64 2520.28 45.12 o -5 1 1 10233.38 11165.96 106.47 o -3 1 1 1008.93 1156.43 21.38 o -1 1 1 957.53 991.75 18.04 o 1 1 1 2657.18 3104.62 22.29 o 3 1 1 2345.11 2634.38 30.39 o 5 1 1 78010.06 76588.85 651.33 o 7 1 1 13128.77 13787.69 130.53 o 9 1 1 104968.26 108818.34 957.99 o 11 1 1 34287.56 35633.47 265.12 o 13 1 1 9275.54 9124.22 83.31 o 15 1 1 8848.25 10029.11 84.78 o 17 1 1 41619.14 42477.02 340.30 o 19 1 1 796.88 894.43 26.42 o 21 1 1 111.77 195.90 21.28 o 23 1 1 127.99 248.23 43.10 o 25 1 1 14.73 47.88 27.10 o 27 1 1 4329.54 4203.72 91.09 o 29 1 1 1739.14 1624.53 52.29 o 31 1 1 1289.51 1231.54 69.01 o 33 1 1 10483.17 8858.71 526.35 o 35 1 1 13.73 43.06 20.99 o -36 2 1 2079.15 1871.00 168.82 o -34 2 1 2541.13 2509.23 81.25 o -32 2 1 101.66 136.88 29.37 o -30 2 1 5828.21 5525.94 112.96 o -28 2 1 39.59 57.86 30.02 o -26 2 1 16.41 110.44 34.65 o -24 2 1 2499.56 2578.37 75.47 o -22 2 1 3113.81 3302.77 71.11 o -20 2 1 25088.64 24658.70 213.62 o -18 2 1 6943.60 6607.73 93.33 o -16 2 1 37539.34 37176.94 293.55 o -14 2 1 42733.29 43340.84 333.51 o -12 2 1 492.55 713.68 19.30 o -10 2 1 2903.98 3216.13 42.84 o -8 2 1 23634.69 25175.33 263.13 o -6 2 1 36794.73 40419.52 367.11 o -4 2 1 136660.00 125420.02 1561.53 o -2 2 1 37021.18 38405.75 328.12 o 0 2 1 61043.12 60234.40 478.94 o 2 2 1 6870.34 6852.56 92.36 o 4 2 1 272711.03 243042.75 2428.68 o 6 2 1 17037.74 16900.50 141.51 o 8 2 1 143.07 282.44 19.78 o 10 2 1 23168.14 26026.75 212.43 o 12 2 1 13137.27 14479.62 113.69 o 14 2 1 6096.33 5568.97 63.55 o 16 2 1 35026.15 34527.08 267.42 o 18 2 1 74282.11 75949.39 653.33 o 20 2 1 468.67 600.41 30.42 o 22 2 1 2709.90 2385.23 65.12 o 24 2 1 10503.32 10174.00 158.51 o 26 2 1 26023.75 25054.09 352.26 o 28 2 1 12433.36 11715.32 198.00 o 30 2 1 128.89 134.66 27.54 o 32 2 1 71.55 58.17 23.92 o 34 2 1 60.98 46.06 20.58 o 36 2 1 2382.98 2302.28 133.92 o -35 3 1 659.49 677.29 34.75 o -33 3 1 101.80 119.76 28.30 o -31 3 1 659.27 731.42 51.94 o -29 3 1 2762.38 2724.28 88.16 o -27 3 1 1057.15 1218.41 107.68 o -25 3 1 38.63 120.06 35.29 o -23 3 1 339.76 486.51 47.08 o -21 3 1 755.04 913.97 37.41 o -19 3 1 1010.48 1014.94 31.90 o -17 3 1 37492.35 37136.32 305.71 o -15 3 1 1426.02 1736.33 34.05 o -13 3 1 16398.52 16977.71 161.86 o -11 3 1 37224.33 40229.03 337.70 o -9 3 1 47326.60 49915.88 420.54 o -7 3 1 2233.92 2396.65 33.01 o -5 3 1 14903.73 16001.16 157.20 o -3 3 1 68912.98 72825.80 602.96 o -1 3 1 6841.92 7420.43 48.18 o 1 3 1 73528.83 75112.74 521.25 o 3 3 1 51545.73 52623.98 525.41 o 5 3 1 0.33 149.35 22.97 o 7 3 1 3338.85 3091.71 46.31 o 9 3 1 1084.83 1307.11 34.56 o 11 3 1 84634.57 92460.69 816.11 o 13 3 1 160.93 213.63 24.33 o 15 3 1 64988.38 65888.55 568.08 o 17 3 1 23887.84 24846.03 213.84 o 19 3 1 25938.47 25357.41 239.38 o 21 3 1 13363.22 13574.75 194.35 o 23 3 1 37589.32 36455.28 464.19 o 25 3 1 17645.73 16972.34 270.77 o 27 3 1 4352.42 4250.07 97.08 o 29 3 1 6850.44 6453.16 149.81 o 31 3 1 285.19 230.05 35.93 o 33 3 1 468.83 288.16 32.29 o 35 3 1 455.65 355.22 58.58 o -36 4 1 227.78 168.60 37.22 o -34 4 1 206.48 144.62 21.66 o -32 4 1 2774.64 2660.32 71.86 o -30 4 1 3930.28 3832.09 98.66 o -28 4 1 2320.72 2330.98 83.12 o -26 4 1 1741.70 1758.40 68.86 o -24 4 1 90.01 252.71 44.40 o -22 4 1 22501.19 22720.25 327.99 o -20 4 1 2460.32 2857.54 77.43 o -18 4 1 396.16 369.68 31.75 o -16 4 1 27368.98 27374.62 268.50 o -14 4 1 35125.31 36081.00 323.53 o -12 4 1 105193.33 103373.61 1034.34 o -10 4 1 130347.56 128729.57 1258.59 o -8 4 1 25924.34 25876.82 239.08 o -6 4 1 49538.29 51128.69 382.89 o -4 4 1 10062.05 11647.26 85.08 o -2 4 1 32360.63 34492.36 275.43 o 0 4 1 45944.79 48094.84 362.62 o 2 4 1 65468.55 66269.61 456.56 o 4 4 1 116485.92 114672.45 1025.69 o 6 4 1 8005.46 7444.68 67.05 o 8 4 1 97599.92 103839.34 1124.58 o 10 4 1 65259.20 65833.98 619.36 o 12 4 1 21279.90 22016.87 191.44 o 14 4 1 8466.91 8865.88 94.02 o 16 4 1 17270.73 17338.37 161.51 o 18 4 1 17742.76 16010.54 211.71 o 20 4 1 451.03 554.35 39.81 o 22 4 1 9223.28 9383.65 159.79 o 24 4 1 910.76 1044.54 52.22 o 26 4 1 6129.42 5366.61 123.24 o 28 4 1 143.27 180.44 53.42 o 30 4 1 136.04 118.11 46.79 o 32 4 1 753.34 807.65 130.26 o 34 4 1 1206.02 1095.96 54.91 o -35 5 1 656.65 718.31 53.98 o -33 5 1 5460.56 5345.28 137.93 o -31 5 1 10712.94 10664.34 210.95 o -29 5 1 1055.99 1098.54 58.74 o -27 5 1 2066.78 2016.84 80.04 o -25 5 1 2404.76 2395.12 80.64 o -23 5 1 48719.09 47498.92 683.66 o -21 5 1 20114.86 20998.29 309.16 o -19 5 1 4345.56 4269.39 104.26 o -17 5 1 26114.28 24792.31 328.95 o -15 5 1 26374.31 26381.97 290.36 o -13 5 1 389.45 589.11 32.19 o -11 5 1 3290.23 2988.92 54.54 o -9 5 1 245.42 306.01 22.12 o -7 5 1 16590.33 19044.84 168.92 o -5 5 1 5250.04 5512.60 42.46 o -3 5 1 15010.81 14610.43 97.10 o -1 5 1 2272.63 2644.40 27.78 o 1 5 1 57596.88 62801.27 436.25 o 3 5 1 350.84 566.80 15.32 o 5 5 1 65680.94 71832.98 548.73 o 7 5 1 1025.93 1075.22 23.24 o 9 5 1 129220.86 135428.38 1526.27 o 11 5 1 47295.88 50056.86 468.87 o 13 5 1 74385.16 76985.25 794.72 o 15 5 1 33300.52 34312.02 416.69 o 17 5 1 1920.49 1889.85 71.09 o 19 5 1 282.59 342.99 46.07 o 21 5 1 18.99 86.28 31.13 o 23 5 1 14025.02 13301.12 201.33 o 25 5 1 6231.60 5704.26 150.80 o 27 5 1 5796.07 5734.90 142.19 o 29 5 1 18630.12 18291.74 313.26 o 31 5 1 4255.24 4366.94 118.42 o 33 5 1 10.90 19.82 26.25 o -32 6 1 3161.41 3223.56 91.03 o -30 6 1 93.34 90.73 31.18 o -28 6 1 1165.76 1262.76 67.55 o -26 6 1 9922.01 9554.71 170.74 o -24 6 1 17065.99 17333.92 279.64 o -22 6 1 11909.27 12223.47 219.82 o -20 6 1 4514.65 4549.36 132.68 o -18 6 1 15304.69 14507.86 239.65 o -16 6 1 23461.99 23929.25 355.40 o -14 6 1 784.49 826.23 55.42 o -12 6 1 1896.50 1776.69 41.28 o -10 6 1 815.00 960.87 44.39 o -8 6 1 26738.11 25817.72 218.51 o -6 6 1 74145.33 73643.98 678.83 o -4 6 1 389.28 599.01 22.92 o -2 6 1 1823.62 1985.15 24.59 o 0 6 1 16183.10 17036.62 114.24 o 2 6 1 89145.70 89936.16 740.76 o 4 6 1 49957.52 49640.84 391.41 o 6 6 1 8596.69 8654.55 82.51 o 8 6 1 9.33 118.54 21.73 o 10 6 1 10409.50 10421.06 117.86 o 12 6 1 69617.20 68068.95 856.94 o 14 6 1 9097.66 8279.18 137.14 o 16 6 1 78.40 128.01 36.93 o 18 6 1 4754.76 4386.90 109.12 o 20 6 1 5529.32 5082.41 112.09 o 22 6 1 896.85 1083.91 73.25 o 24 6 1 74.79 75.32 36.16 o 26 6 1 3575.49 3657.27 115.98 o 28 6 1 6439.51 6838.97 154.11 o 30 6 1 411.60 448.21 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