#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224117.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_2224117_Fobs loop_ _publ_author_name 'Li, De-Ling' 'Wang, Li-Hong' _publ_section_title ; 9,9-Dimethyl-12-(4-nitrophenyl)-9,10-dihydro-12H-benzo[a]xanthen-11(8H)-one ; _journal_coeditor_code BH2257 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3141 _journal_volume 65 _journal_year 2009 _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 119.779 _cell_angle_gamma 90.000 _cell_length_a 24.1778 _cell_length_b 11.0778 _cell_length_c 17.4813 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file bh2257Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r90618f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.18 _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 5591.91 4357.90 106.64 o 8 0 0 1198.47 1031.94 29.75 o 10 0 0 1771.96 1481.20 49.73 o 12 0 0 16489.48 17721.87 352.85 o 14 0 0 1429.77 1429.50 89.08 o 16 0 0 881.21 1080.49 99.02 o 18 0 0 10706.21 12312.14 167.86 o 20 0 0 1776.38 1789.21 99.87 o 22 0 0 14.12 50.74 21.40 o 24 0 0 0.70 16.61 30.88 o 1 1 0 21028.72 19840.37 145.89 o 3 1 0 166.99 161.41 11.68 o 5 1 0 16454.68 14988.12 283.01 o 7 1 0 23563.04 22557.29 228.39 o 9 1 0 182.21 168.99 19.09 o 11 1 0 4209.05 4217.45 116.76 o 13 1 0 155.20 133.69 27.62 o 15 1 0 180.43 177.17 29.01 o 17 1 0 2792.20 2717.73 73.24 o 19 1 0 2292.93 2468.16 69.28 o 21 1 0 410.52 460.69 56.62 o 23 1 0 222.84 201.53 37.41 o 25 1 0 11.53 26.52 17.82 o 0 2 0 35223.99 33115.90 223.96 o 2 2 0 82.44 62.05 9.03 o 4 2 0 3452.19 3273.48 43.29 o 6 2 0 10632.86 9593.77 130.40 o 8 2 0 19.38 20.52 7.69 o 10 2 0 12792.05 13948.66 454.82 o 12 2 0 647.31 712.23 72.75 o 14 2 0 68.18 63.35 16.49 o 16 2 0 484.89 425.45 72.35 o 18 2 0 1603.68 1755.93 58.33 o 20 2 0 104.26 117.47 22.53 o 22 2 0 54.82 66.64 41.54 o 24 2 0 66.53 94.21 34.48 o 1 3 0 2077.58 1785.76 23.14 o 3 3 0 38.24 37.52 8.85 o 5 3 0 959.57 862.66 24.64 o 7 3 0 800.63 737.94 12.84 o 9 3 0 2915.90 3353.85 86.96 o 11 3 0 268.04 239.73 30.40 o 13 3 0 385.66 319.49 58.34 o 15 3 0 822.29 724.77 67.34 o 17 3 0 3419.14 3747.41 106.92 o 19 3 0 740.43 679.83 86.65 o 21 3 0 396.24 256.09 125.52 o 23 3 0 0.42 30.11 25.86 o 25 3 0 140.08 134.74 45.50 o 0 4 0 21.43 21.71 12.01 o 2 4 0 0.07 10.82 4.90 o 4 4 0 1310.37 1231.24 20.34 o 6 4 0 580.66 570.51 19.07 o 8 4 0 73.96 101.85 15.17 o 10 4 0 1590.75 1685.74 56.91 o 12 4 0 225.39 218.91 39.07 o 14 4 0 698.37 657.32 47.83 o 16 4 0 73.38 73.66 13.11 o 18 4 0 56.15 19.66 30.80 o 20 4 0 154.02 167.29 35.62 o 22 4 0 1.38 9.62 21.29 o 24 4 0 51.53 38.74 27.34 o 1 5 0 15692.21 14668.57 149.90 o 3 5 0 219.87 264.39 18.32 o 5 5 0 53.48 62.40 13.90 o 7 5 0 6754.98 6879.53 65.09 o 9 5 0 1398.71 1483.56 28.62 o 11 5 0 398.50 400.37 68.76 o 13 5 0 72.88 56.92 24.82 o 15 5 0 993.11 1188.62 45.25 o 17 5 0 81.57 72.85 19.90 o 19 5 0 271.50 191.91 46.74 o 21 5 0 415.88 449.64 86.03 o 23 5 0 63.70 66.53 19.58 o 0 6 0 2084.34 2413.97 68.58 o 2 6 0 6826.24 7232.49 71.38 o 4 6 0 751.95 739.61 27.64 o 6 6 0 116.05 84.09 14.34 o 8 6 0 62.73 59.15 13.80 o 10 6 0 59.15 42.80 31.76 o 12 6 0 4.34 51.96 22.00 o 14 6 0 657.70 562.07 92.51 o 16 6 0 778.73 783.03 50.81 o 18 6 0 918.50 954.80 115.36 o 20 6 0 303.17 318.78 64.22 o 22 6 0 0.13 -0.66 21.46 o 1 7 0 7129.34 7139.55 95.00 o 3 7 0 20.53 22.30 14.95 o 5 7 0 1272.38 1231.26 53.76 o 7 7 0 310.64 300.21 44.20 o 9 7 0 55.26 53.02 12.92 o 11 7 0 626.27 525.90 26.75 o 13 7 0 631.88 550.66 119.26 o 15 7 0 3.60 24.32 21.67 o 17 7 0 490.03 481.54 76.73 o 19 7 0 110.47 60.22 31.02 o 21 7 0 112.18 80.56 42.60 o 0 8 0 117.32 118.87 36.76 o 2 8 0 435.38 443.80 66.96 o 4 8 0 16.05 24.54 18.32 o 6 8 0 15.09 24.01 13.38 o 8 8 0 1163.00 1162.67 29.04 o 10 8 0 706.02 785.82 41.12 o 12 8 0 116.50 81.82 23.31 o 14 8 0 1634.44 1647.21 84.40 o 16 8 0 483.73 398.43 68.71 o 18 8 0 653.87 599.54 127.86 o 20 8 0 226.96 149.68 78.08 o 1 9 0 1346.52 1322.09 62.14 o 3 9 0 302.82 316.63 61.20 o 5 9 0 1710.37 1883.78 78.16 o 7 9 0 1.95 -23.84 29.61 o 9 9 0 731.50 648.06 48.18 o 11 9 0 3609.14 4105.54 87.67 o 13 9 0 96.87 87.28 27.85 o 15 9 0 68.52 73.96 30.23 o 17 9 0 255.21 297.47 52.19 o 19 9 0 26.43 54.83 31.50 o 0 10 0 3028.56 2933.32 93.59 o 2 10 0 763.86 749.56 40.81 o 4 10 0 3588.00 3839.28 70.98 o 6 10 0 137.30 101.25 23.11 o 8 10 0 88.21 91.52 18.82 o 10 10 0 1331.74 1602.54 79.09 o 12 10 0 384.82 429.21 85.66 o 14 10 0 3.57 38.30 25.73 o 16 10 0 851.13 1040.55 88.94 o 1 11 0 162.70 138.08 28.65 o 3 11 0 221.08 230.47 45.78 o 5 11 0 338.97 353.21 56.19 o 7 11 0 950.71 1117.36 84.45 o 9 11 0 31.31 45.48 19.03 o 11 11 0 99.56 117.15 38.39 o 13 11 0 14.48 3.89 40.19 o 15 11 0 108.55 115.47 31.36 o 0 12 0 319.44 347.46 104.33 o 2 12 0 1537.18 1820.10 126.17 o 4 12 0 1597.28 1797.30 81.23 o 6 12 0 220.00 207.87 50.13 o 8 12 0 20.32 66.65 29.06 o 10 12 0 299.17 267.12 67.02 o 12 12 0 0.74 17.97 17.88 o 1 13 0 34.88 13.64 40.53 o 3 13 0 48.62 67.25 34.59 o 5 13 0 0.02 -1.58 26.56 o 7 13 0 494.38 354.77 116.24 o -25 1 1 92.88 90.01 24.82 o -23 1 1 3.66 -0.23 44.68 o -21 1 1 607.02 571.63 82.44 o -19 1 1 5764.82 6245.06 160.81 o -17 1 1 670.20 673.18 76.50 o -15 1 1 1565.68 1628.45 53.82 o -13 1 1 212.93 215.54 34.69 o -11 1 1 27.80 56.56 20.95 o -9 1 1 27500.31 26619.39 253.39 o -7 1 1 10026.41 9514.50 106.06 o -5 1 1 2931.26 2735.20 22.97 o -3 1 1 7813.06 6621.97 88.32 o -1 1 1 624.96 529.53 11.26 o 1 1 1 9473.02 8066.14 45.44 o 3 1 1 16869.95 15614.51 88.08 o 5 1 1 2363.52 2424.10 43.61 o 7 1 1 4966.48 4749.54 51.36 o 9 1 1 5172.31 5409.00 74.08 o 11 1 1 1170.92 1140.42 39.41 o 13 1 1 2691.04 2598.23 51.50 o 15 1 1 8561.25 8552.91 106.96 o 17 1 1 3020.14 3150.41 86.80 o 19 1 1 418.62 500.93 59.72 o 21 1 1 972.35 1000.73 53.20 o 23 1 1 66.71 117.98 42.78 o 25 1 1 277.04 179.50 96.10 o -26 2 1 239.89 221.46 69.91 o -24 2 1 48.55 59.34 75.70 o -22 2 1 112.19 194.21 63.42 o -20 2 1 1109.35 1123.00 70.12 o -18 2 1 6377.33 6425.15 176.11 o -16 2 1 10.39 36.78 14.27 o -14 2 1 302.62 288.03 43.62 o -12 2 1 366.07 450.24 64.43 o -10 2 1 162.91 166.31 25.25 o -8 2 1 2.55 10.67 8.14 o -6 2 1 1388.85 1203.05 25.45 o -4 2 1 3649.43 3714.22 38.12 o -2 2 1 563.26 475.83 12.10 o 0 2 1 6086.59 5069.16 56.63 o 2 2 1 6580.81 6020.35 45.28 o 4 2 1 6626.94 6523.36 38.78 o 6 2 1 0.62 10.50 7.37 o 8 2 1 1008.62 844.11 44.73 o 10 2 1 1423.68 1486.43 75.27 o 12 2 1 19.76 64.68 20.66 o 14 2 1 201.53 176.57 33.40 o 16 2 1 4343.35 4434.35 90.49 o 18 2 1 392.86 399.86 47.18 o 20 2 1 15.59 19.08 16.81 o 22 2 1 1.83 2.32 17.67 o 24 2 1 373.84 351.96 79.40 o -25 3 1 4.66 10.59 15.36 o -23 3 1 2.00 37.55 26.09 o -21 3 1 0.60 13.75 59.87 o -19 3 1 3110.45 3191.69 151.35 o -17 3 1 270.20 301.00 39.04 o -15 3 1 224.22 272.58 34.76 o -13 3 1 1537.01 1564.37 71.30 o -11 3 1 54.92 36.58 14.42 o -9 3 1 806.29 628.56 29.06 o -7 3 1 3626.01 3550.88 53.12 o -5 3 1 466.31 508.77 15.55 o -3 3 1 15461.39 13831.23 152.59 o -1 3 1 18724.71 16171.50 106.88 o 1 3 1 684.00 605.20 15.35 o 3 3 1 1012.67 899.79 18.86 o 5 3 1 16241.38 15380.61 245.73 o 7 3 1 435.75 463.78 21.11 o 9 3 1 4448.39 4719.14 60.70 o 11 3 1 4174.84 4307.81 144.41 o 13 3 1 5.13 25.78 11.77 o 15 3 1 2996.11 2848.90 69.07 o 17 3 1 345.54 430.41 77.17 o 19 3 1 1700.85 1752.05 49.15 o 21 3 1 64.06 45.62 15.65 o 23 3 1 119.31 126.12 23.67 o -24 4 1 0.95 -32.35 32.18 o -22 4 1 294.60 233.60 64.00 o -20 4 1 678.98 552.18 100.52 o -18 4 1 3554.49 3392.60 100.46 o -16 4 1 23.17 31.73 11.90 o -14 4 1 239.04 333.28 54.25 o -12 4 1 9879.93 10688.44 172.89 o -10 4 1 2683.82 3039.42 68.70 o -8 4 1 5193.60 5411.88 95.31 o -6 4 1 14945.70 14555.58 129.51 o -4 4 1 1880.47 1627.41 25.46 o -2 4 1 149.57 154.44 17.30 o 0 4 1 6112.81 5794.47 38.92 o 2 4 1 514.79 412.34 13.11 o 4 4 1 2494.16 2475.20 71.16 o 6 4 1 6912.82 7295.75 72.13 o 8 4 1 2143.61 1996.90 48.51 o 10 4 1 1892.13 1842.33 92.47 o 12 4 1 39.89 54.16 16.07 o 14 4 1 135.96 162.19 26.28 o 16 4 1 180.36 203.99 35.76 o 18 4 1 28.20 -18.58 39.66 o 20 4 1 18.62 54.57 33.66 o 22 4 1 370.40 294.75 65.12 o 24 4 1 23.41 39.32 17.36 o -23 5 1 600.89 602.86 103.97 o -21 5 1 570.40 486.64 98.90 o -19 5 1 335.37 235.49 38.37 o -17 5 1 805.04 971.97 54.18 o -15 5 1 267.69 346.48 54.39 o -13 5 1 838.40 870.57 52.56 o -11 5 1 4426.61 4640.57 76.16 o -9 5 1 2212.43 2354.57 33.80 o -7 5 1 660.89 625.75 20.09 o -5 5 1 699.34 721.42 25.33 o -3 5 1 259.06 235.22 30.34 o -1 5 1 541.46 623.51 14.27 o 1 5 1 353.08 300.83 18.13 o 3 5 1 1471.92 1587.96 23.79 o 5 5 1 1384.60 1417.32 29.94 o 7 5 1 522.31 519.33 24.00 o 9 5 1 461.33 553.86 44.64 o 11 5 1 126.70 89.92 22.40 o 13 5 1 12.37 24.50 23.89 o 15 5 1 446.52 571.77 99.32 o 17 5 1 722.69 760.15 73.47 o 19 5 1 10.78 7.23 38.86 o 21 5 1 71.79 68.62 25.46 o 23 5 1 258.33 162.94 50.58 o -22 6 1 30.19 54.78 28.24 o -20 6 1 10.51 28.45 29.79 o -18 6 1 157.17 142.80 37.54 o -16 6 1 8.71 26.05 14.22 o -14 6 1 14.28 5.91 24.37 o -12 6 1 163.45 215.71 37.07 o -10 6 1 337.38 324.14 21.74 o -8 6 1 1459.65 1414.83 37.83 o -6 6 1 1633.62 1728.81 32.46 o -4 6 1 111.96 178.36 19.79 o -2 6 1 65.32 118.28 17.98 o 0 6 1 66.99 42.09 9.07 o 2 6 1 36.39 67.25 14.50 o 4 6 1 192.23 186.03 26.35 o 6 6 1 470.16 484.55 30.98 o 8 6 1 1516.27 1559.83 38.61 o 10 6 1 984.27 884.61 33.67 o 12 6 1 0.15 18.82 11.84 o 14 6 1 356.68 415.70 65.12 o 16 6 1 182.51 100.68 26.97 o 18 6 1 57.59 20.64 33.59 o 20 6 1 3.00 24.20 24.00 o 22 6 1 93.63 57.74 27.29 o -21 7 1 17.84 1.34 25.72 o -19 7 1 1079.86 1037.35 73.64 o -17 7 1 179.98 166.98 57.54 o -15 7 1 231.03 293.08 54.75 o -13 7 1 2864.65 2713.63 84.61 o -11 7 1 255.70 203.96 26.28 o -9 7 1 269.84 261.03 20.81 o -7 7 1 859.88 801.24 35.87 o -5 7 1 7.16 12.19 15.49 o -3 7 1 2761.92 2771.78 73.24 o -1 7 1 430.04 380.35 24.07 o 1 7 1 1164.18 1119.92 54.01 o 3 7 1 2.38 15.75 14.58 o 5 7 1 1.11 -5.73 12.44 o 7 7 1 335.76 344.32 29.74 o 9 7 1 38.29 27.21 17.81 o 11 7 1 252.94 229.27 43.62 o 13 7 1 186.74 138.68 33.09 o 15 7 1 13.30 30.66 29.10 o 17 7 1 796.15 893.55 105.14 o 19 7 1 8.70 13.46 34.54 o 21 7 1 44.89 46.20 31.58 o -20 8 1 1.42 23.77 23.25 o -18 8 1 208.32 155.47 46.06 o -16 8 1 58.97 40.21 16.57 o -14 8 1 265.93 286.60 48.25 o -12 8 1 7.11 33.17 18.51 o -10 8 1 2521.39 2652.09 38.24 o -8 8 1 10.36 14.07 19.95 o -6 8 1 82.22 62.37 27.99 o -4 8 1 1355.14 1280.53 58.03 o -2 8 1 57.96 92.19 21.23 o 0 8 1 274.11 275.40 32.99 o 2 8 1 25.42 16.86 18.92 o 4 8 1 1304.99 1316.03 48.71 o 6 8 1 2318.86 2430.82 73.58 o 8 8 1 44.33 59.24 15.71 o 10 8 1 663.80 636.64 57.26 o 12 8 1 734.52 950.98 59.57 o 14 8 1 591.49 593.72 112.70 o 16 8 1 900.50 938.28 55.46 o 18 8 1 4.84 32.92 20.28 o 20 8 1 8.04 27.27 27.19 o -19 9 1 222.78 230.73 57.14 o -17 9 1 12.39 18.37 31.83 o -15 9 1 1083.72 1190.41 103.90 o -13 9 1 37.71 33.33 21.86 o -11 9 1 1759.60 1992.55 87.88 o -9 9 1 5232.08 5741.00 150.46 o -7 9 1 2333.88 2602.45 91.63 o -5 9 1 1573.58 1880.14 72.75 o -3 9 1 2372.55 2441.32 82.21 o -1 9 1 276.33 275.14 50.81 o 1 9 1 77.45 89.03 29.28 o 3 9 1 954.34 956.42 43.80 o 5 9 1 852.68 726.04 110.32 o 7 9 1 22.36 16.48 20.51 o 9 9 1 563.52 487.47 86.77 o 11 9 1 301.20 306.42 70.10 o 13 9 1 27.76 48.31 22.01 o 15 9 1 226.05 204.22 45.40 o 17 9 1 52.45 57.70 17.95 o -18 10 1 41.08 33.05 18.42 o -16 10 1 326.41 346.75 68.23 o -14 10 1 1034.32 1022.38 69.67 o -12 10 1 1949.03 2143.52 63.91 o -10 10 1 972.38 1113.08 47.30 o -8 10 1 88.18 46.33 17.84 o -6 10 1 492.77 458.57 71.15 o -4 10 1 29.64 13.10 20.30 o -2 10 1 3730.97 4098.85 76.76 o 0 10 1 450.26 451.82 78.87 o 2 10 1 192.18 242.29 41.06 o 4 10 1 4751.40 5386.04 91.86 o 6 10 1 988.76 1038.95 60.52 o 8 10 1 1901.77 2093.09 50.88 o 10 10 1 154.48 140.39 54.59 o 12 10 1 1171.49 1233.24 54.86 o 14 10 1 50.19 75.81 25.25 o 16 10 1 15.31 46.20 31.39 o -15 11 1 6.51 34.66 17.19 o -13 11 1 4.41 38.22 23.73 o -11 11 1 309.83 321.00 57.83 o -9 11 1 452.82 420.73 72.55 o -7 11 1 1058.40 1043.84 36.24 o -5 11 1 1.26 36.91 17.44 o -3 11 1 171.92 121.75 33.02 o -1 11 1 686.81 797.87 61.34 o 1 11 1 801.28 971.68 45.01 o 3 11 1 91.29 84.18 24.22 o 5 11 1 344.97 256.66 50.70 o 7 11 1 326.84 376.54 71.08 o 9 11 1 540.61 454.98 91.58 o 11 11 1 168.78 92.89 33.24 o 13 11 1 93.03 72.62 22.53 o -12 12 1 297.15 283.14 79.96 o -10 12 1 32.86 62.47 18.19 o -8 12 1 124.69 91.10 42.58 o -6 12 1 1282.12 1700.82 107.67 o -4 12 1 271.06 242.90 60.99 o -2 12 1 94.34 72.84 28.26 o 0 12 1 646.27 742.79 95.29 o 2 12 1 407.49 281.16 76.99 o 4 12 1 18.49 -29.31 29.88 o 6 12 1 150.58 174.05 37.10 o 8 12 1 65.52 100.69 38.55 o 10 12 1 8.17 43.08 27.99 o -7 13 1 7.24 -7.11 32.74 o -5 13 1 5.45 57.34 35.93 o -3 13 1 123.20 94.35 47.64 o -1 13 1 368.66 281.88 77.85 o 1 13 1 57.13 50.37 27.12 o 3 13 1 247.04 182.92 58.64 o 5 13 1 647.51 807.12 47.86 o 7 13 1 32.62 33.61 23.07 o -26 0 2 427.75 570.89 149.90 o -24 0 2 707.90 735.90 132.68 o -22 0 2 793.29 878.97 201.43 o -20 0 2 1.15 55.95 28.68 o -18 0 2 1206.91 1075.27 234.24 o -16 0 2 1488.94 1582.48 69.91 o -14 0 2 1615.51 1737.43 64.45 o -12 0 2 606.93 809.14 171.21 o -10 0 2 14260.77 13379.60 172.20 o -8 0 2 2938.25 2559.64 32.05 o -6 0 2 7440.78 6316.12 68.97 o -4 0 2 51.18 21.85 9.58 o -2 0 2 322.01 346.86 10.54 o 0 0 2 44635.46 46531.71 510.41 o 2 0 2 15208.80 13759.95 149.69 o 4 0 2 99967.30 107271.57 382.18 o 6 0 2 50140.14 51617.29 466.87 o 8 0 2 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