#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:56:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181205 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228464.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228464_Fobs loop_ _publ_author_name 'Gowda, Ramakrishna' 'Gowda, K.V. Arjuna' 'Basanagouda, Mahantesha' 'Kulkarni, Manohar V.' _publ_section_title ; 4-Bromomethyl-7,8-dimethylcoumarin ; _journal_coeditor_code LH5165 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3352 _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' _audit_update_record ; 2010-10-24 # Formatted by publCIF ; _cell_angle_alpha 90.000 _cell_angle_beta 118.908 _cell_angle_gamma 90.000 _cell_length_a 18.5025 _cell_length_b 9.8785 _cell_length_c 13.1639 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.6735 _cod_data_source_file lh5165Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RAM1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 444.11 _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 2 0 0 6702.37 5729.70 167.28 o 4 0 0 8524.02 11174.96 131.68 o 6 0 0 49103.75 51711.64 1009.53 o 8 0 0 5771.39 6408.97 103.28 o 10 0 0 1268.41 1121.72 27.68 o 12 0 0 2.18 21.70 13.08 o 14 0 0 413.38 414.33 21.42 o 16 0 0 2473.00 2458.47 69.26 o 18 0 0 2457.87 2359.26 101.42 o 20 0 0 173.30 234.46 57.25 o 22 0 0 191.87 249.83 64.14 o 24 0 0 697.20 616.45 78.62 o 1 1 0 17052.35 15143.00 299.10 o 3 1 0 1689.43 1548.49 16.76 o 5 1 0 15976.95 17429.07 164.12 o 7 1 0 3651.03 3888.76 42.37 o 9 1 0 720.20 528.66 13.46 o 11 1 0 0.60 23.12 8.70 o 13 1 0 206.51 183.10 12.17 o 15 1 0 29.10 9.03 12.77 o 17 1 0 292.02 270.35 26.29 o 19 1 0 296.78 342.59 56.19 o 21 1 0 49.20 98.41 58.31 o 23 1 0 127.36 155.73 46.96 o 0 2 0 27442.46 27908.46 615.87 o 2 2 0 5163.55 4902.09 37.17 o 4 2 0 20738.19 20840.38 184.96 o 6 2 0 3186.31 3170.54 35.12 o 8 2 0 553.72 421.72 16.67 o 10 2 0 1106.92 1134.29 29.21 o 12 2 0 382.86 334.88 12.36 o 14 2 0 386.34 437.10 14.86 o 16 2 0 354.88 364.86 23.62 o 18 2 0 423.16 407.15 37.71 o 20 2 0 279.24 379.34 62.19 o 22 2 0 86.29 107.78 64.67 o 1 3 0 69280.06 64159.52 507.27 o 3 3 0 28928.33 27660.26 232.28 o 5 3 0 16774.26 16887.78 159.40 o 7 3 0 3675.99 3733.00 41.84 o 9 3 0 4629.27 4390.71 49.47 o 11 3 0 19.23 14.13 9.12 o 13 3 0 59.15 49.33 10.08 o 15 3 0 433.97 464.00 19.88 o 17 3 0 2161.74 2184.33 87.02 o 19 3 0 996.48 906.39 68.73 o 21 3 0 374.88 446.83 71.73 o 23 3 0 167.87 215.91 73.32 o 0 4 0 335.73 347.49 10.06 o 2 4 0 15056.00 15920.24 129.22 o 4 4 0 798.93 627.53 9.41 o 6 4 0 213.75 179.50 8.21 o 8 4 0 9183.63 9734.17 102.02 o 10 4 0 319.86 388.08 17.40 o 12 4 0 1424.84 1465.90 29.07 o 14 4 0 1.45 -13.02 13.02 o 16 4 0 214.77 180.84 51.59 o 18 4 0 237.41 263.44 58.48 o 20 4 0 158.61 81.63 62.90 o 22 4 0 3.17 27.21 70.67 o 1 5 0 6860.36 7066.20 66.06 o 3 5 0 11213.97 10600.62 87.81 o 5 5 0 8302.27 8584.68 79.78 o 7 5 0 18.76 44.45 6.64 o 9 5 0 797.69 621.04 20.36 o 11 5 0 53.95 52.18 12.10 o 13 5 0 120.42 137.25 18.22 o 15 5 0 296.19 328.71 28.22 o 17 5 0 826.59 806.50 47.01 o 19 5 0 245.58 229.16 58.48 o 21 5 0 151.36 89.58 63.96 o 0 6 0 26623.56 26492.00 543.07 o 2 6 0 15196.89 14430.73 124.55 o 4 6 0 9125.75 8753.72 82.05 o 6 6 0 7863.63 8061.96 76.52 o 8 6 0 2386.93 2110.62 28.35 o 10 6 0 281.59 244.02 17.69 o 12 6 0 34.82 48.59 17.47 o 14 6 0 205.11 278.78 27.63 o 16 6 0 577.59 555.41 42.01 o 18 6 0 587.84 523.52 72.09 o 20 6 0 239.47 349.66 69.44 o 1 7 0 932.40 958.32 17.03 o 3 7 0 647.91 641.28 12.96 o 5 7 0 1919.91 1867.20 49.37 o 7 7 0 2300.96 2132.91 33.77 o 9 7 0 130.38 138.50 15.67 o 11 7 0 58.69 82.18 19.19 o 13 7 0 101.98 41.54 44.11 o 15 7 0 63.61 39.97 34.64 o 17 7 0 6.03 16.79 56.72 o 19 7 0 60.62 40.28 71.20 o 21 7 0 7.70 34.28 70.14 o 0 8 0 433.12 589.92 22.44 o 2 8 0 4072.68 3979.87 43.14 o 4 8 0 11727.83 11346.74 130.15 o 6 8 0 105.07 164.00 18.71 o 8 8 0 495.88 545.42 19.36 o 10 8 0 1494.42 1375.34 44.94 o 12 8 0 36.78 30.74 27.53 o 14 8 0 1325.86 1399.22 63.25 o 16 8 0 51.10 9.89 59.72 o 18 8 0 104.03 -12.54 71.91 o 20 8 0 355.36 290.47 77.74 o 1 9 0 4230.50 4193.04 56.09 o 3 9 0 3318.93 3081.89 41.87 o 5 9 0 8193.62 7945.17 105.35 o 7 9 0 1569.94 1528.63 40.16 o 9 9 0 58.91 41.49 25.59 o 11 9 0 235.60 248.93 42.17 o 13 9 0 103.79 81.02 41.18 o 15 9 0 55.47 102.48 61.66 o 17 9 0 75.63 110.25 75.09 o 0 10 0 89.16 79.91 24.93 o 2 10 0 384.91 379.48 19.56 o 4 10 0 120.36 81.01 19.62 o 6 10 0 162.92 112.45 23.58 o 8 10 0 185.65 146.26 30.84 o 10 10 0 93.04 46.64 39.57 o 12 10 0 21.16 -35.71 41.81 o 14 10 0 22.84 0.88 68.73 o 16 10 0 42.56 8.30 70.32 o 1 11 0 1597.77 1696.64 40.43 o 3 11 0 900.94 870.44 33.76 o 5 11 0 588.03 680.41 49.19 o 7 11 0 143.07 148.42 28.15 o 9 11 0 23.17 15.34 29.34 o 11 11 0 3.65 -11.20 37.45 o 13 11 0 144.42 173.73 52.12 o 15 11 0 140.64 193.47 82.86 o 0 12 0 283.59 232.82 46.20 o 2 12 0 1533.04 1418.88 44.83 o 4 12 0 1522.49 1476.66 47.87 o 6 12 0 511.83 500.37 50.24 o 8 12 0 140.84 125.80 32.80 o 10 12 0 16.37 1.46 48.82 o 12 12 0 23.69 23.17 44.65 o 1 13 0 42.27 53.62 54.95 o 3 13 0 453.97 440.44 77.65 o 5 13 0 8.92 -31.57 31.57 o 7 13 0 1.59 -32.17 32.17 o 9 13 0 47.00 34.42 39.40 o 11 13 0 14.95 32.20 79.42 o 0 14 0 203.86 229.16 72.26 o 2 14 0 329.89 332.01 58.44 o 4 14 0 252.96 204.16 53.01 o 6 14 0 51.90 76.45 85.69 o -23 1 1 163.84 184.64 67.32 o -21 1 1 129.22 132.51 59.54 o -19 1 1 3.23 -0.88 44.17 o -17 1 1 188.27 230.47 30.25 o -15 1 1 2413.64 2431.18 37.67 o -13 1 1 3137.46 3257.47 44.01 o -11 1 1 8534.50 8627.11 98.93 o -9 1 1 10708.51 9871.12 110.97 o -7 1 1 8928.48 8968.91 86.93 o -5 1 1 197231.88 170638.45 1555.37 o -3 1 1 11790.59 11424.87 101.43 o -1 1 1 1417.14 1425.20 19.76 o 1 1 1 15585.37 15541.47 137.52 o 3 1 1 10.03 16.96 4.67 o 5 1 1 3095.38 3647.56 36.15 o 7 1 1 5244.53 5627.04 64.09 o 9 1 1 9349.42 9737.72 101.22 o 11 1 1 7632.35 7266.13 84.17 o 13 1 1 5182.30 5360.44 60.92 o 15 1 1 2411.82 2409.08 41.77 o 17 1 1 1081.68 1053.18 44.53 o 19 1 1 1342.46 1235.91 85.69 o 21 1 1 245.77 296.54 43.41 o 23 1 1 6.78 6.47 44.60 o -24 2 1 49.55 41.87 70.32 o -22 2 1 56.71 119.79 63.96 o -20 2 1 5.62 -43.82 49.47 o -18 2 1 16.38 30.64 29.84 o -16 2 1 892.38 860.28 25.41 o -14 2 1 2700.36 2730.90 36.91 o -12 2 1 2453.00 2509.90 33.02 o -10 2 1 14722.13 14271.32 137.57 o -8 2 1 21632.65 21916.82 221.40 o -6 2 1 20853.26 21357.08 201.34 o -4 2 1 25643.23 25162.06 201.86 o -2 2 1 13443.50 13853.05 102.86 o 0 2 1 25684.97 26765.44 196.73 o 2 2 1 60.31 139.56 5.07 o 4 2 1 590.77 668.37 11.99 o 6 2 1 394.00 333.64 8.01 o 8 2 1 7405.54 7930.16 82.95 o 10 2 1 4916.15 4575.57 51.20 o 12 2 1 4460.17 4349.69 50.73 o 14 2 1 3127.35 3343.89 51.22 o 16 2 1 2026.93 2127.65 46.65 o 18 2 1 1211.41 1205.34 53.96 o 20 2 1 254.36 311.85 61.49 o 22 2 1 115.69 139.23 59.37 o -23 3 1 5.52 -30.21 67.85 o -21 3 1 70.86 92.58 56.19 o -19 3 1 0.87 -49.47 51.24 o -17 3 1 9.21 74.10 28.93 o -15 3 1 45.72 52.70 15.20 o -13 3 1 189.92 185.47 11.17 o -11 3 1 254.02 249.92 10.98 o -9 3 1 1862.46 1938.32 25.77 o -7 3 1 1070.79 981.49 15.58 o -5 3 1 1918.22 1976.79 28.43 o -3 3 1 568.45 700.80 11.86 o -1 3 1 920.27 1018.31 10.98 o 1 3 1 4067.84 4097.05 38.41 o 3 3 1 2708.42 3179.52 34.81 o 5 3 1 335.61 307.05 7.53 o 7 3 1 23.18 25.22 6.33 o 9 3 1 37.93 41.30 7.97 o 11 3 1 1064.02 1013.28 19.62 o 13 3 1 45.07 48.84 11.67 o 15 3 1 0.67 8.06 21.99 o 17 3 1 15.77 15.33 30.56 o 19 3 1 0.79 -52.12 52.12 o 21 3 1 4.78 -59.72 59.72 o -22 4 1 232.14 196.30 65.02 o -20 4 1 2.73 12.54 53.89 o -18 4 1 95.42 86.05 53.18 o -16 4 1 152.98 172.07 27.06 o -14 4 1 2806.01 2770.89 38.36 o -12 4 1 1827.87 1929.10 32.12 o -10 4 1 7565.43 7073.20 82.96 o -8 4 1 25540.10 26120.96 247.48 o -6 4 1 17127.32 17329.79 147.67 o -4 4 1 17709.28 16079.29 136.85 o -2 4 1 26386.19 28409.70 228.01 o 0 4 1 9904.03 10446.25 85.78 o 2 4 1 3281.03 4798.83 43.10 o 4 4 1 2436.16 2778.14 37.28 o 6 4 1 1669.32 1678.95 20.96 o 8 4 1 3385.07 3707.26 42.84 o 10 4 1 3029.41 2878.03 36.39 o 12 4 1 9113.75 8988.41 105.44 o 14 4 1 3264.01 3338.21 47.73 o 16 4 1 1403.75 1308.29 54.95 o 18 4 1 674.65 765.07 69.35 o 20 4 1 161.14 175.80 66.08 o 22 4 1 236.26 317.15 75.97 o -23 5 1 7.98 11.66 69.61 o -21 5 1 4.88 129.86 69.26 o -19 5 1 9.88 49.47 55.30 o -17 5 1 6.17 19.61 52.48 o -15 5 1 1019.72 940.14 37.00 o -13 5 1 4339.61 4450.83 64.10 o -11 5 1 3081.00 2850.92 59.20 o -9 5 1 6971.12 6516.43 71.85 o -7 5 1 13790.16 14128.30 128.69 o -5 5 1 4414.93 4289.83 40.45 o -3 5 1 14529.18 14580.06 131.66 o -1 5 1 7340.89 7634.49 71.06 o 1 5 1 291.75 239.90 7.54 o 3 5 1 4038.16 4497.71 44.07 o 5 5 1 9.62 9.30 7.60 o 7 5 1 6085.21 6644.93 67.27 o 9 5 1 2408.38 2518.06 30.38 o 11 5 1 833.76 766.57 27.36 o 13 5 1 2006.88 2019.18 44.94 o 15 5 1 1609.37 1560.51 40.14 o 17 5 1 1233.98 1078.11 51.57 o 19 5 1 332.38 318.21 68.73 o 21 5 1 199.17 181.81 72.97 o -22 6 1 77.81 -41.17 75.27 o -20 6 1 9.57 -4.77 61.31 o -18 6 1 6.85 57.60 60.96 o -16 6 1 160.68 199.67 67.85 o -14 6 1 2.44 -22.27 22.27 o -12 6 1 68.33 78.47 15.20 o -10 6 1 288.02 286.57 16.19 o -8 6 1 5.49 12.30 9.23 o -6 6 1 897.51 968.04 16.95 o -4 6 1 2069.73 2040.22 24.51 o -2 6 1 383.45 446.75 16.50 o 0 6 1 833.21 944.07 14.80 o 2 6 1 0.18 11.50 5.66 o 4 6 1 97.98 107.80 10.24 o 6 6 1 1179.86 1122.43 19.36 o 8 6 1 131.71 169.31 11.75 o 10 6 1 24.60 39.45 14.01 o 12 6 1 808.02 774.86 27.67 o 14 6 1 51.15 52.27 30.55 o 16 6 1 3.78 -1.57 34.38 o 18 6 1 48.46 79.15 64.49 o 20 6 1 5.39 27.74 72.26 o -21 7 1 8.86 12.54 75.44 o -19 7 1 29.65 -48.23 60.07 o -17 7 1 32.52 49.65 54.60 o -15 7 1 1035.56 987.53 50.03 o -13 7 1 564.03 635.90 32.77 o -11 7 1 2574.95 2554.12 70.51 o -9 7 1 8122.77 7788.33 102.00 o -7 7 1 7260.44 7457.11 88.58 o -5 7 1 9377.36 9260.92 92.96 o -3 7 1 6643.98 6329.29 65.72 o -1 7 1 7893.57 8625.18 77.62 o 1 7 1 1725.33 1561.90 19.63 o 3 7 1 775.09 859.50 21.51 o 5 7 1 66.96 135.00 15.13 o 7 7 1 504.05 627.54 18.32 o 9 7 1 3940.81 4016.87 66.58 o 11 7 1 2262.23 2206.95 47.38 o 13 7 1 2456.92 2473.83 60.86 o 15 7 1 1382.11 1617.82 84.54 o 17 7 1 579.61 636.95 71.73 o 19 7 1 270.80 194.00 75.27 o -20 8 1 32.29 27.39 78.45 o -18 8 1 66.36 51.24 71.03 o -16 8 1 256.30 213.36 44.02 o -14 8 1 13.85 19.79 41.34 o -12 8 1 1992.56 1928.43 68.74 o -10 8 1 7009.00 6713.82 102.72 o -8 8 1 1228.53 1207.34 31.96 o -6 8 1 1838.16 1858.26 36.33 o -4 8 1 2777.30 2662.74 37.39 o -2 8 1 1220.05 1251.42 22.24 o 0 8 1 5530.29 5640.58 57.10 o 2 8 1 2188.26 2124.91 29.13 o 4 8 1 3144.83 3213.23 58.32 o 6 8 1 30.83 18.95 15.55 o 8 8 1 155.06 196.32 17.98 o 10 8 1 575.30 604.51 32.26 o 12 8 1 450.62 541.92 32.84 o 14 8 1 1218.21 1199.16 81.45 o 16 8 1 418.76 380.93 74.74 o 18 8 1 293.37 122.80 67.85 o -19 9 1 88.16 -21.56 80.04 o -17 9 1 48.95 -4.59 65.90 o -15 9 1 35.40 15.29 42.73 o -13 9 1 26.46 5.76 39.89 o -11 9 1 3.80 -27.72 33.98 o -9 9 1 1137.88 1083.12 41.08 o -7 9 1 257.98 311.82 24.34 o -5 9 1 13.00 20.52 19.63 o -3 9 1 219.07 234.37 16.07 o -1 9 1 1262.12 1418.29 29.61 o 1 9 1 18.24 17.47 12.38 o 3 9 1 274.56 266.37 17.37 o 5 9 1 5.33 33.48 17.82 o 7 9 1 269.83 314.41 24.00 o 9 9 1 341.72 355.18 26.01 o 11 9 1 102.96 43.01 43.55 o 13 9 1 66.73 67.85 62.55 o 15 9 1 117.34 159.37 65.02 o 17 9 1 30.82 -25.09 68.55 o -18 10 1 7.22 -77.92 77.92 o -16 10 1 48.91 6.54 74.56 o -14 10 1 244.65 217.88 47.75 o -12 10 1 746.25 732.88 54.72 o -10 10 1 2115.90 1804.76 69.21 o -8 10 1 1772.25 1808.36 67.96 o -6 10 1 2625.90 2797.18 65.74 o -4 10 1 3029.99 2903.57 72.55 o -2 10 1 1605.14 1749.15 34.73 o 0 10 1 1484.25 1568.27 32.93 o 2 10 1 344.89 270.97 21.17 o 4 10 1 160.46 128.42 22.79 o 6 10 1 122.94 182.25 25.46 o 8 10 1 946.89 1026.23 36.56 o 10 10 1 492.19 578.95 40.01 o 12 10 1 684.20 746.39 54.53 o 14 10 1 1196.57 1309.58 94.70 o 16 10 1 238.64 242.23 77.56 o -15 11 1 93.25 163.08 80.57 o -13 11 1 265.17 249.13 68.64 o -11 11 1 581.19 569.75 52.50 o -9 11 1 767.76 733.84 42.96 o -7 11 1 815.07 819.31 35.71 o -5 11 1 187.60 167.43 26.37 o -3 11 1 853.80 855.28 30.17 o -1 11 1 734.46 754.45 24.62 o 1 11 1 173.94 128.37 25.15 o 3 11 1 52.51 67.43 31.67 o 5 11 1 60.65 77.19 26.67 o 7 11 1 54.23 76.54 29.46 o 9 11 1 52.65 37.41 30.40 o 11 11 1 159.53 136.29 40.62 o 13 11 1 186.69 141.54 56.24 o 15 11 1 73.13 -42.86 55.32 o -14 12 1 2.78 23.16 58.88 o -12 12 1 98.59 130.59 43.79 o -10 12 1 55.82 114.21 41.88 o -8 12 1 59.65 36.83 31.30 o -6 12 1 577.11 704.94 37.05 o -4 12 1 850.56 973.73 39.12 o -2 12 1 158.70 180.23 35.81 o 0 12 1 22.16 29.29 34.40 o 2 12 1 354.84 405.36 32.74 o 4 12 1 80.65 51.21 28.46 o 6 12 1 108.13 131.25 46.03 o 8 12 1 82.18 76.77 32.90 o 10 12 1 115.92 150.76 42.25 o 12 12 1 76.77 134.05 59.22 o -11 13 1 264.06 323.39 45.72 o -9 13 1 346.87 417.19 52.15 o -7 13 1 840.48 950.50 52.96 o -5 13 1 492.17 519.45 54.10 o -3 13 1 488.86 425.31 55.03 o -1 13 1 383.52 496.15 54.74 o 1 13 1 155.73 124.42 38.32 o 3 13 1 16.82 32.94 31.71 o 5 13 1 67.93 47.09 32.87 o 7 13 1 78.40 131.28 35.62 o 9 13 1 114.88 220.30 60.75 o -6 14 1 164.68 105.25 56.20 o -4 14 1 135.52 -1.46 69.97 o -2 14 1 38.28 75.46 53.53 o 0 14 1 21.26 -35.12 48.75 o 2 14 1 129.35 83.46 51.75 o 4 14 1 1.67 -12.14 48.99 o 6 14 1 69.93 -41.69 41.69 o -24 0 2 125.52 22.62 68.55 o -22 0 2 253.91 292.24 65.02 o -16 0 2 5707.79 5955.74 129.38 o -14 0 2 2636.39 2433.57 51.85 o -12 0 2 2788.40 2624.21 51.51 o -10 0 2 111842.67 112448.76 1716.06 o -8 0 2 2875.63 2780.12 38.69 o -6 0 2 84660.64 87539.77 1166.75 o -4 0 2 38706.66 39667.42 526.94 o -2 0 2 835.79 1243.57 15.51 o 0 0 2 14903.85 15632.66 300.78 o 2 0 2 22207.28 24303.67 457.12 o 4 0 2 24918.42 23910.62 368.29 o 6 0 2 46921.30 48900.74 748.11 o 8 0 2 27549.54 27120.40 416.82 o 10 0 2 5155.77 4388.79 74.58 o 12 0 2 2568.41 2531.33 80.74 o 14 0 2 6534.46 6884.26 145.11 o 16 0 2 673.75 620.44 37.10 o 18 0 2 169.44 119.89 33.52 o 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