#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018905.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_2018905_Fobs loop_ _publ_author_name 'Goswami, Shailesh K.' 'Hanton, Lyall R.' 'McAdam, C. John' 'Moratti, Stephen C.' 'Simpson, Jim' _publ_section_title ; Similarities and differences in the structures of 5-bromo-6-hydroxy-7,8-dimethylchroman-2-one and 6-hydroxy-7,8-dimethyl-5-nitrochroman-2-one ; _journal_coeditor_code FA3310 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 407 _journal_page_last 411 _journal_volume 69 _journal_year 2013 _space_group_IT_number 114 _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.2247 _cell_length_b 16.2247 _cell_length_c 7.6586 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8482 _[local]_cod_data_source_file fa3310Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SKG63 in P-42(1)c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.65 _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' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+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 1 2 0 203.01 150.12 12.86 o 2 3 0 3081.27 3160.13 51.53 o 3 3 0 6875.60 5781.65 104.48 o 0 4 0 1942.21 1927.55 57.59 o 1 4 0 32163.95 32168.71 355.48 o 2 4 0 269.34 485.86 22.53 o 3 4 0 4088.98 4004.81 60.61 o 4 4 0 29060.05 30417.64 475.28 o 1 5 0 5853.52 6297.13 91.20 o 2 5 0 140.49 119.02 13.43 o 3 5 0 9383.15 9241.16 116.83 o 4 5 0 1146.50 1360.81 36.60 o 5 5 0 505.60 389.84 36.15 o 0 6 0 2795.96 3206.19 92.63 o 1 6 0 2491.15 2227.45 51.75 o 2 6 0 2716.94 2385.38 54.61 o 3 6 0 6567.69 6674.30 100.59 o 4 6 0 5888.39 5665.69 90.26 o 5 6 0 5197.29 4737.88 82.72 o 6 6 0 3945.13 3941.46 122.00 o 1 7 0 1603.84 2226.97 55.38 o 2 7 0 33.94 41.22 13.22 o 3 7 0 2963.16 2733.15 63.86 o 4 7 0 8616.75 10069.01 137.12 o 5 7 0 131.61 122.41 18.54 o 6 7 0 4478.97 4615.69 101.95 o 7 7 0 16888.57 17054.86 334.55 o 0 8 0 3046.87 3463.72 109.89 o 1 8 0 10.46 39.16 13.78 o 2 8 0 1705.94 2071.84 59.97 o 3 8 0 12385.29 12382.16 188.16 o 4 8 0 210.18 223.91 24.50 o 5 8 0 22312.91 22021.84 285.20 o 6 8 0 2699.65 3002.84 86.97 o 7 8 0 4846.32 4697.29 115.08 o 8 8 0 25.61 13.35 16.21 o 1 9 0 64.41 38.01 16.45 o 2 9 0 572.54 738.91 47.57 o 3 9 0 5701.59 6088.53 120.74 o 4 9 0 318.63 278.54 30.22 o 5 9 0 2196.82 2234.90 72.83 o 6 9 0 1159.87 1177.60 62.12 o 7 9 0 17621.88 16964.58 269.96 o 8 9 0 1916.94 1857.29 76.82 o 9 9 0 10382.24 10764.13 293.05 o 0 10 0 525.55 494.94 73.89 o 1 10 0 206.90 175.85 28.96 o 2 10 0 5175.74 5299.11 134.78 o 3 10 0 6218.75 6059.25 146.41 o 4 10 0 5001.04 4760.19 121.97 o 5 10 0 6529.91 6007.63 152.32 o 6 10 0 4904.47 4981.42 131.29 o 7 10 0 2937.79 3008.66 100.06 o 8 10 0 2392.63 2446.85 92.66 o 9 10 0 612.31 674.07 56.10 o 10 10 0 1258.91 1406.78 128.46 o 1 11 0 1891.30 1784.55 94.28 o 2 11 0 70.31 112.76 27.35 o 3 11 0 4326.51 4548.28 149.54 o 4 11 0 894.30 883.73 65.01 o 5 11 0 255.61 226.91 31.35 o 6 11 0 4358.01 4545.12 135.70 o 7 11 0 448.33 415.87 40.47 o 8 11 0 3152.97 3471.76 120.70 o 9 11 0 906.32 1015.27 70.56 o 10 11 0 1922.37 2152.10 96.84 o 11 11 0 833.62 958.97 139.83 o 0 12 0 1185.24 1262.62 127.45 o 1 12 0 15830.11 15592.78 334.92 o 2 12 0 2936.20 2898.39 118.69 o 3 12 0 844.23 793.84 65.23 o 4 12 0 2305.03 2250.47 95.44 o 5 12 0 2700.78 2638.30 100.46 o 6 12 0 8697.63 8505.13 203.48 o 7 12 0 3213.53 3207.43 124.86 o 8 12 0 1336.84 1217.37 82.98 o 9 12 0 375.89 391.57 38.78 o 10 12 0 1223.39 1297.15 88.51 o 11 12 0 447.67 531.43 82.60 o 12 12 0 4360.74 4508.32 318.02 o 1 13 0 4393.38 4404.17 155.53 o 2 13 0 511.88 506.39 56.41 o 3 13 0 7023.91 7371.31 198.22 o 4 13 0 194.32 170.81 36.95 o 5 13 0 2618.09 2569.74 109.41 o 6 13 0 4719.46 4393.15 149.43 o 7 13 0 1789.56 1732.56 109.44 o 8 13 0 2437.30 2221.49 126.13 o 9 13 0 1923.14 1888.38 145.74 o 10 13 0 2252.95 2224.82 176.65 o 11 13 0 2653.36 2723.48 204.99 o 12 13 0 469.98 338.17 58.57 o 13 13 0 3526.11 3858.21 299.13 o 0 14 0 130.81 168.84 46.71 o 1 14 0 242.67 267.32 63.07 o 2 14 0 145.17 96.02 25.97 o 3 14 0 4810.46 4421.22 161.82 o 4 14 0 32.20 93.84 24.83 o 5 14 0 7.62 -9.45 30.85 o 6 14 0 2394.66 2469.53 120.98 o 7 14 0 353.76 350.81 101.45 o 8 14 0 32.36 56.42 21.61 o 9 14 0 32.38 41.53 42.41 o 10 14 0 1615.41 1855.53 185.99 o 11 14 0 514.07 477.29 100.16 o 12 14 0 686.00 614.94 93.41 o 13 14 0 1577.24 1520.91 148.09 o 1 15 0 1360.05 1184.86 93.63 o 2 15 0 6363.48 6675.07 211.91 o 3 15 0 1855.35 1828.19 122.78 o 4 15 0 2620.00 2827.06 134.18 o 5 15 0 692.96 808.80 86.85 o 6 15 0 77.09 69.61 30.54 o 7 15 0 90.55 -1.40 30.92 o 8 15 0 166.43 61.51 36.51 o 9 15 0 222.71 208.18 57.14 o 10 15 0 192.91 221.44 48.67 o 11 15 0 443.38 419.94 91.62 o 0 16 0 16344.01 15432.53 521.71 o 1 16 0 46.53 12.72 19.84 o 2 16 0 7377.13 7830.29 264.29 o 3 16 0 23.20 -8.49 20.73 o 4 16 0 159.45 206.47 43.08 o 5 16 0 553.40 417.82 68.82 o 6 16 0 191.53 109.81 35.02 o 7 16 0 55.79 116.42 52.40 o 8 16 0 214.32 184.60 54.58 o 9 16 0 191.79 83.06 37.42 o 10 16 0 699.86 842.58 122.71 o 1 17 0 487.86 322.58 59.04 o 2 17 0 3375.29 3404.95 189.79 o 3 17 0 146.09 143.40 39.66 o 4 17 0 4959.94 5064.29 239.68 o 5 17 0 82.68 55.58 33.58 o 6 17 0 1602.55 1725.53 181.82 o 7 17 0 227.48 117.10 44.64 o 8 17 0 109.89 3.96 57.47 o 0 18 0 4252.90 4465.29 318.37 o 1 18 0 2898.95 3006.80 202.21 o 2 18 0 1547.72 1777.58 162.25 o 3 18 0 233.41 269.33 48.56 o 4 18 0 133.58 119.30 44.02 o 5 18 0 182.11 263.36 60.02 o 6 18 0 478.85 586.99 120.90 o 1 19 0 12.35 78.94 32.92 o 2 19 0 929.01 1125.97 140.93 o -1 2 1 1424.94 1309.37 27.38 o 0 2 1 7489.67 7291.75 97.42 o 1 2 1 1423.98 1300.82 33.90 o -2 3 1 13110.35 12677.14 137.06 o -1 3 1 1145.45 1323.00 40.33 o 0 3 1 45.10 26.17 6.09 o 1 3 1 924.39 1125.71 31.53 o 2 3 1 14055.07 13628.50 153.38 o -3 4 1 11057.06 11467.76 124.62 o -2 4 1 9422.10 9311.21 113.51 o -1 4 1 165.30 178.16 14.58 o 0 4 1 6927.45 6441.07 88.88 o 1 4 1 156.80 115.38 11.75 o 2 4 1 9677.17 9307.33 112.25 o 3 4 1 9923.27 10245.35 133.43 o -4 5 1 15505.15 16081.93 170.13 o -3 5 1 13730.66 13849.52 162.37 o -2 5 1 12991.00 13045.61 162.39 o -1 5 1 11139.47 11429.37 148.94 o 0 5 1 1585.11 2107.90 46.76 o 1 5 1 11625.13 11731.59 142.67 o 2 5 1 13556.93 13794.55 146.82 o 3 5 1 13157.66 13378.54 160.06 o 4 5 1 15379.40 15849.61 192.96 o -5 6 1 4556.13 4813.73 85.99 o -4 6 1 990.85 1180.87 41.44 o -3 6 1 2652.99 3059.79 61.38 o -2 6 1 12150.65 11511.84 155.84 o -1 6 1 15031.50 14949.98 181.82 o 0 6 1 38973.03 39934.88 495.35 o 1 6 1 15475.84 15164.39 182.07 o 2 6 1 11716.38 11186.95 142.23 o 3 6 1 2264.68 2640.47 55.10 o 4 6 1 1513.21 1737.04 45.87 o 5 6 1 5315.14 5531.40 95.35 o -6 7 1 5738.52 6088.23 109.05 o -5 7 1 2198.92 2030.71 57.65 o -4 7 1 10731.34 11567.67 168.25 o -3 7 1 11584.11 10871.25 164.83 o -2 7 1 2885.70 2959.15 68.45 o -1 7 1 4164.45 4097.26 78.17 o 0 7 1 40.12 11.83 10.83 o 1 7 1 4516.57 4308.52 79.41 o 2 7 1 2934.36 3100.02 64.17 o 3 7 1 11574.58 10443.51 142.99 o 4 7 1 10298.46 10985.50 163.29 o 5 7 1 1866.60 1680.23 54.64 o 6 7 1 6057.61 6376.52 134.96 o -7 8 1 75.26 102.08 17.46 o -6 8 1 1153.29 1211.49 56.28 o -5 8 1 663.12 712.56 43.78 o -4 8 1 6358.39 7167.21 139.97 o -3 8 1 2360.17 2308.44 66.87 o -2 8 1 1751.12 1911.32 62.75 o -1 8 1 25655.76 25307.34 341.45 o 0 8 1 7858.64 8780.77 160.93 o 1 8 1 26701.26 26408.52 342.65 o 2 8 1 1607.84 1684.10 56.38 o 3 8 1 2199.15 2186.23 65.20 o 4 8 1 6201.31 7012.41 136.35 o 5 8 1 574.09 732.33 49.58 o 6 8 1 1281.10 1266.31 66.69 o 7 8 1 178.95 175.19 26.03 o -8 9 1 892.85 884.65 57.01 o -7 9 1 174.75 179.73 25.23 o -6 9 1 2230.34 2159.61 73.92 o -5 9 1 3606.72 3403.63 91.73 o -4 9 1 1593.87 1669.58 68.48 o -3 9 1 9028.66 8436.58 155.82 o -2 9 1 1561.38 1656.90 68.10 o -1 9 1 148.63 167.38 28.59 o 0 9 1 931.02 898.95 58.87 o 1 9 1 433.41 366.33 38.14 o 2 9 1 1691.91 1747.99 72.10 o 3 9 1 8413.30 7628.18 149.26 o 4 9 1 1615.19 1650.63 71.72 o 5 9 1 3873.15 3791.35 103.58 o 6 9 1 2261.90 2202.20 83.73 o 7 9 1 194.02 216.83 29.54 o 8 9 1 945.24 995.50 67.94 o -9 10 1 848.37 783.01 59.74 o -8 10 1 652.78 715.60 50.73 o -7 10 1 3495.91 3547.39 95.65 o -6 10 1 275.42 262.16 30.83 o -5 10 1 3612.35 3575.60 101.58 o -4 10 1 1669.36 1672.04 72.26 o -3 10 1 660.75 638.99 47.56 o -2 10 1 4909.94 4628.43 118.85 o -1 10 1 11547.51 11494.25 210.56 o 0 10 1 13415.11 13134.18 242.37 o 1 10 1 11707.33 11753.51 223.32 o 2 10 1 4577.50 4447.00 129.84 o 3 10 1 898.64 948.52 59.04 o 4 10 1 1397.25 1465.09 75.30 o 5 10 1 4013.32 3904.08 115.14 o 6 10 1 197.98 180.97 26.10 o 7 10 1 3179.55 3254.45 110.21 o 8 10 1 604.74 667.36 55.04 o 9 10 1 1156.64 1343.98 82.38 o -10 11 1 3244.97 3264.58 131.58 o -9 11 1 3228.23 3175.13 111.09 o -8 11 1 3902.47 3880.02 121.81 o -7 11 1 3467.92 3442.58 109.88 o -6 11 1 2433.28 2425.21 92.40 o -5 11 1 194.73 175.30 27.18 o -4 11 1 3133.63 2989.02 101.84 o -3 11 1 2759.01 2785.02 92.38 o -2 11 1 2151.32 2006.52 85.12 o -1 11 1 1466.41 1483.06 83.23 o 0 11 1 283.90 350.03 40.21 o 1 11 1 1652.18 1712.29 85.45 o 2 11 1 2169.53 2019.08 87.74 o 3 11 1 2676.29 2556.31 87.39 o 4 11 1 2780.17 2648.82 89.98 o 5 11 1 233.38 148.88 42.44 o 6 11 1 2558.20 2929.12 110.15 o 7 11 1 2356.34 2287.01 96.77 o 8 11 1 3678.08 3830.88 126.60 o 9 11 1 3612.46 3330.64 127.80 o 10 11 1 2767.49 2864.29 118.97 o -11 12 1 2083.30 2333.60 142.77 o -10 12 1 1314.02 1066.94 85.06 o -9 12 1 163.30 141.47 26.12 o -8 12 1 200.45 158.92 32.96 o -7 12 1 5571.91 5491.52 171.51 o -6 12 1 1695.17 1805.92 103.42 o -5 12 1 8614.66 8810.63 205.14 o -4 12 1 256.93 228.98 30.36 o -3 12 1 3445.80 3396.82 112.82 o -2 12 1 5781.41 5561.04 151.28 o -1 12 1 1452.43 1603.59 86.30 o 0 12 1 15040.03 14749.80 278.18 o 1 12 1 1392.75 1545.82 100.86 o 2 12 1 6251.29 6030.34 179.98 o 3 12 1 3371.27 3359.43 111.67 o 4 12 1 277.24 239.60 34.65 o 5 12 1 9569.07 9468.35 225.75 o 6 12 1 1548.78 1595.79 99.58 o 7 12 1 5107.92 5210.10 162.65 o 8 12 1 254.00 186.41 33.09 o 9 12 1 172.32 224.53 39.51 o 10 12 1 1305.39 1162.94 96.28 o 11 12 1 2100.03 2286.20 134.68 o -12 13 1 816.83 764.33 100.40 o -11 13 1 1625.85 1367.31 121.84 o -10 13 1 24.87 34.03 29.33 o -9 13 1 7180.01 7420.76 238.99 o -8 13 1 386.99 234.53 37.56 o -7 13 1 7069.75 7239.58 206.47 o -6 13 1 640.33 507.06 52.31 o -5 13 1 1302.20 1282.12 97.52 o -4 13 1 992.27 974.11 81.94 o -3 13 1 159.79 117.81 30.82 o -2 13 1 2844.58 2576.38 118.84 o -1 13 1 525.24 540.27 57.53 o 0 13 1 0.40 24.57 20.34 o 1 13 1 358.79 340.40 60.14 o 2 13 1 2697.02 2705.13 118.42 o 3 13 1 223.85 159.13 29.56 o 4 13 1 822.52 790.74 65.92 o 5 13 1 1586.84 1595.33 97.84 o 6 13 1 747.66 805.31 75.09 o 7 13 1 6587.22 6841.37 235.40 o 8 13 1 372.07 282.92 56.86 o 9 13 1 8811.21 8851.47 307.13 o 10 13 1 44.89 80.76 40.36 o 11 13 1 1279.56 1215.86 99.01 o 12 13 1 895.34 934.75 109.80 o -12 14 1 954.52 949.09 131.56 o -11 14 1 1243.02 1372.95 189.94 o -10 14 1 1764.23 2046.35 172.44 o -9 14 1 177.31 144.37 86.75 o -8 14 1 655.14 577.35 75.26 o -7 14 1 671.25 531.96 66.22 o -6 14 1 3159.75 3146.26 141.39 o -5 14 1 6328.82 6274.45 220.32 o -4 14 1 863.98 791.60 76.67 o -3 14 1 6056.62 5844.18 201.67 o -2 14 1 565.02 542.04 58.68 o -1 14 1 378.16 316.12 46.76 o 0 14 1 2834.84 2790.03 123.78 o 1 14 1 491.03 482.29 53.92 o 2 14 1 557.17 569.51 62.84 o 3 14 1 5656.59 5722.24 187.97 o 4 14 1 776.26 708.68 69.32 o 5 14 1 6658.51 6803.49 232.15 o 6 14 1 3361.75 3535.93 161.09 o 7 14 1 328.21 312.59 47.47 o 8 14 1 836.67 695.30 89.87 o 9 14 1 225.98 191.76 42.36 o 10 14 1 1934.28 2037.56 153.27 o 11 14 1 1133.21 1003.81 131.66 o 12 14 1 936.96 1126.61 184.82 o -11 15 1 297.87 197.91 47.67 o -10 15 1 3387.65 3464.06 227.90 o -9 15 1 1364.32 1332.40 158.37 o -8 15 1 7235.12 7494.81 303.51 o -7 15 1 3408.40 3402.16 190.27 o -6 15 1 1682.83 1768.90 134.86 o -5 15 1 569.73 534.28 68.81 o -4 15 1 340.43 262.89 49.47 o -3 15 1 329.74 352.39 56.13 o -2 15 1 183.93 222.10 47.88 o -1 15 1 3.62 20.74 23.50 o 0 15 1 702.17 752.85 72.83 o 1 15 1 2.32 14.80 23.70 o 2 15 1 300.43 264.38 47.78 o 3 15 1 321.59 222.69 48.40 o 4 15 1 349.50 319.33 53.36 o 5 15 1 807.03 751.39 84.08 o 6 15 1 1680.80 1713.68 149.44 o 7 15 1 3179.93 3268.64 179.22 o 8 15 1 6851.10 7165.79 286.30 o 9 15 1 1448.61 1418.08 140.30 o 10 15 1 3244.31 3230.02 221.36 o 11 15 1 376.16 479.06 120.92 o -10 16 1 2003.16 2188.13 213.76 o -9 16 1 416.37 312.18 61.24 o -8 16 1 219.19 82.88 62.69 o -7 16 1 64.49 -22.18 24.80 o -6 16 1 2683.40 2900.91 200.81 o -5 16 1 220.08 136.01 34.14 o -4 16 1 4330.91 4517.27 192.74 o -3 16 1 77.07 80.54 25.74 o -2 16 1 999.21 981.31 96.37 o -1 16 1 12.08 94.11 26.77 o 0 16 1 8.91 48.14 23.93 o 1 16 1 18.05 59.24 42.16 o 2 16 1 921.69 828.06 87.95 o 3 16 1 129.87 92.61 38.85 o 4 16 1 4102.05 4304.67 209.82 o 5 16 1 219.09 195.37 46.13 o 6 16 1 2787.55 3074.78 183.68 o 7 16 1 16.76 -5.08 32.72 o 8 16 1 217.40 124.35 73.99 o 9 16 1 406.70 335.66 67.01 o 10 16 1 2003.90 2236.34 220.20 o -8 17 1 7508.39 7634.94 367.98 o -7 17 1 844.96 673.00 88.51 o -6 17 1 2336.86 2392.77 192.77 o -5 17 1 247.63 141.37 39.98 o -4 17 1 49.30 98.01 31.64 o -3 17 1 87.55 79.74 44.14 o -2 17 1 874.26 931.05 116.80 o -1 17 1 53.42 144.75 32.32 o 0 17 1 45.82 44.55 23.83 o 1 17 1 55.56 42.09 37.97 o 2 17 1 907.39 1038.85 115.89 o 3 17 1 88.58 73.30 64.97 o 4 17 1 44.44 60.11 25.61 o 5 17 1 375.30 461.62 111.77 o 6 17 1 2174.08 2162.65 208.58 o 7 17 1 713.24 607.42 103.24 o 8 17 1 7149.34 7521.00 367.58 o -6 18 1 1642.58 1562.33 218.91 o -5 18 1 755.52 485.16 94.46 o -4 18 1 2326.86 2690.23 193.88 o -3 18 1 1200.73 854.14 158.28 o -2 18 1 27.73 63.99 30.45 o -1 18 1 2228.90 2590.20 230.33 o 0 18 1 421.75 240.59 61.65 o 1 18 1 2397.14 2338.63 220.16 o 2 18 1 53.67 98.02 77.24 o 3 18 1 1061.13 849.14 122.08 o 4 18 1 2513.82 2671.22 262.02 o 5 18 1 1036.05 920.45 126.71 o 6 18 1 1789.07 1733.03 193.91 o 0 0 2 68462.60 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