#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206152.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_2206152_Fobs loop_ _publ_author_name 'Mu, Hong-Tao' 'Liu, Lin' 'Song, Hai-Bin' 'Li, He-Yang' 'Chen, Wen-Bin' _publ_section_title ; 5,6,6a,7,8,8a-Hexahydro-6a,7-dihydroxy-13bH-indeno[2,1-c]phenanthren-9(13cH)-one hemihydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2216 _journal_page_last o2218 _journal_volume 61 _journal_year 2005 _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 90.291 _cell_angle_gamma 90.000 _cell_length_a 27.9425 _cell_length_b 14.2025 _cell_length_c 8.3530 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7988 _[local]_cod_data_source_file ci6592IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030617C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.99 _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 4121.07 3840.59 69.10 o 6 0 0 20239.36 19783.77 230.45 o 8 0 0 19935.87 20564.58 238.99 o 10 0 0 10811.13 10975.35 132.66 o 12 0 0 5337.64 5124.90 68.99 o 14 0 0 141.15 185.23 10.79 o 16 0 0 164.21 135.48 10.41 o 18 0 0 1506.09 1529.64 27.52 o 20 0 0 209.59 190.74 17.98 o 22 0 0 255.76 210.74 19.09 o 24 0 0 3.60 12.26 36.28 o 26 0 0 13.05 5.58 14.90 o 28 0 0 2.19 17.27 31.09 o 30 0 0 1010.10 1128.57 70.25 o 32 0 0 203.16 215.35 42.61 o 34 0 0 59.49 100.19 42.61 o 3 1 0 12.81 7.29 2.90 o 5 1 0 2334.55 2305.90 23.50 o 7 1 0 13327.55 12714.24 108.43 o 9 1 0 10.20 11.94 4.84 o 11 1 0 322.41 310.83 11.76 o 13 1 0 1120.22 1137.69 17.28 o 15 1 0 29.79 15.10 5.40 o 17 1 0 104.98 128.76 9.04 o 19 1 0 1305.01 1346.00 24.37 o 21 1 0 122.53 112.27 13.17 o 23 1 0 214.80 238.47 15.19 o 25 1 0 82.91 84.52 15.57 o 27 1 0 397.25 396.96 23.55 o 29 1 0 32.22 11.50 22.38 o 31 1 0 0.45 0.54 24.39 o 33 1 0 1.19 -25.20 25.20 o 0 2 0 52162.80 47584.38 641.44 o 2 2 0 50.93 51.41 3.73 o 4 2 0 8211.24 8003.52 81.51 o 6 2 0 1143.58 1093.59 15.13 o 8 2 0 1842.53 1907.34 30.92 o 10 2 0 259.47 287.12 8.60 o 12 2 0 3.47 3.03 6.03 o 14 2 0 1476.91 1527.48 23.04 o 16 2 0 38.66 42.38 7.79 o 18 2 0 100.28 94.17 9.39 o 20 2 0 101.31 103.92 11.30 o 22 2 0 350.96 310.16 25.88 o 24 2 0 565.72 519.39 28.69 o 26 2 0 37.90 37.24 17.04 o 28 2 0 33.05 47.34 16.95 o 30 2 0 117.90 135.09 26.06 o 32 2 0 28.03 8.45 48.37 o 34 2 0 0.80 4.81 27.20 o 1 3 0 40.60 36.53 5.49 o 3 3 0 164.58 149.08 6.80 o 5 3 0 748.43 700.50 11.83 o 7 3 0 468.59 463.99 7.84 o 9 3 0 96.05 82.62 5.98 o 11 3 0 2153.90 2233.77 31.15 o 13 3 0 3.79 -4.04 6.21 o 15 3 0 1378.71 1559.64 24.12 o 17 3 0 7572.36 7903.69 101.73 o 19 3 0 1931.87 1910.92 29.69 o 21 3 0 525.55 536.57 20.79 o 23 3 0 226.27 234.30 26.49 o 25 3 0 17.99 20.07 17.04 o 27 3 0 354.38 401.39 28.36 o 29 3 0 70.24 75.66 21.81 o 31 3 0 15.67 17.38 19.29 o 33 3 0 90.91 101.88 29.18 o 0 4 0 50373.25 47906.33 543.55 o 2 4 0 1394.46 1356.23 17.88 o 4 4 0 6670.63 6389.99 58.17 o 6 4 0 202.81 195.70 7.50 o 8 4 0 8692.87 8688.55 70.34 o 10 4 0 867.36 998.36 13.07 o 12 4 0 21.00 12.81 5.82 o 14 4 0 163.32 145.33 8.65 o 16 4 0 1725.47 1746.16 26.35 o 18 4 0 9.69 -5.11 10.85 o 20 4 0 84.26 92.61 13.16 o 22 4 0 51.02 33.77 13.93 o 24 4 0 12.02 28.68 19.00 o 26 4 0 65.07 61.15 19.84 o 28 4 0 30.71 -8.50 19.02 o 30 4 0 36.59 53.76 21.81 o 32 4 0 0.43 -14.79 29.37 o 34 4 0 0.34 47.03 29.65 o 1 5 0 1721.65 1726.42 29.42 o 3 5 0 108.12 98.73 6.64 o 5 5 0 3145.57 3234.03 30.28 o 7 5 0 585.75 612.74 11.50 o 9 5 0 562.61 588.03 13.17 o 11 5 0 1791.73 1921.37 21.48 o 13 5 0 903.56 961.24 13.49 o 15 5 0 162.12 158.78 8.64 o 17 5 0 918.98 955.71 32.54 o 19 5 0 89.14 76.58 13.19 o 21 5 0 201.12 196.23 21.12 o 23 5 0 893.60 874.13 28.62 o 25 5 0 183.28 195.06 74.85 o 27 5 0 432.88 487.70 32.57 o 29 5 0 213.10 216.00 32.24 o 31 5 0 4.67 38.00 35.12 o 33 5 0 181.11 212.32 32.54 o 0 6 0 1457.71 1537.58 41.46 o 2 6 0 5139.02 5270.25 52.91 o 4 6 0 126.05 133.75 7.52 o 6 6 0 455.58 438.43 11.20 o 8 6 0 369.34 352.17 8.96 o 10 6 0 1699.03 1823.89 23.32 o 12 6 0 388.45 388.80 13.78 o 14 6 0 780.09 791.92 23.86 o 16 6 0 127.47 114.21 13.26 o 18 6 0 1111.39 1064.59 35.71 o 20 6 0 304.37 299.81 19.00 o 22 6 0 311.05 278.13 18.63 o 24 6 0 249.84 238.87 19.63 o 26 6 0 1419.20 1289.55 48.40 o 28 6 0 4.26 9.21 31.09 o 30 6 0 37.01 57.75 24.83 o 32 6 0 6.38 -0.22 27.65 o 1 7 0 771.71 763.16 16.20 o 3 7 0 7.38 3.96 9.16 o 5 7 0 11.00 -3.20 6.73 o 7 7 0 3846.23 3651.06 44.55 o 9 7 0 868.15 858.46 18.60 o 11 7 0 80.05 103.81 18.50 o 13 7 0 0.79 5.45 13.50 o 15 7 0 656.53 683.88 55.85 o 17 7 0 1547.20 1567.59 36.48 o 19 7 0 10.48 16.86 16.73 o 21 7 0 132.75 125.33 21.67 o 23 7 0 92.60 118.62 16.73 o 25 7 0 288.17 333.28 22.59 o 27 7 0 412.43 498.67 40.31 o 29 7 0 0.83 13.22 32.82 o 31 7 0 78.24 113.13 48.94 o 0 8 0 201.80 182.10 13.77 o 2 8 0 877.54 965.74 19.04 o 4 8 0 186.63 203.04 10.24 o 6 8 0 449.25 470.50 13.43 o 8 8 0 2107.90 2162.31 29.83 o 10 8 0 660.00 681.66 20.33 o 12 8 0 734.83 683.43 24.30 o 14 8 0 1665.18 1648.55 45.58 o 16 8 0 174.70 139.28 23.61 o 18 8 0 747.74 675.47 32.10 o 20 8 0 297.65 236.52 24.01 o 22 8 0 833.54 782.23 29.87 o 24 8 0 25.52 2.21 17.89 o 26 8 0 294.51 285.74 29.37 o 28 8 0 8.62 10.11 23.93 o 30 8 0 108.42 176.01 30.46 o 1 9 0 168.30 185.55 14.29 o 3 9 0 4.09 14.90 8.09 o 5 9 0 101.67 94.35 9.71 o 7 9 0 2184.89 2127.23 38.59 o 9 9 0 534.58 562.19 20.33 o 11 9 0 895.78 856.04 24.38 o 13 9 0 4.92 24.62 16.23 o 15 9 0 131.16 115.37 19.94 o 17 9 0 99.78 103.77 19.49 o 19 9 0 230.77 229.23 24.01 o 21 9 0 87.74 97.50 21.17 o 23 9 0 251.67 241.41 25.64 o 25 9 0 3.06 29.10 28.21 o 27 9 0 0.58 13.82 29.94 o 29 9 0 24.95 -9.21 34.55 o 0 10 0 198.48 178.36 16.04 o 2 10 0 359.44 326.90 14.12 o 4 10 0 5.92 4.62 8.42 o 6 10 0 1840.98 1860.78 37.40 o 8 10 0 368.15 336.96 25.14 o 10 10 0 2118.01 1992.66 39.45 o 12 10 0 986.05 980.51 46.64 o 14 10 0 418.18 430.90 27.65 o 16 10 0 66.38 84.78 19.54 o 18 10 0 2223.64 2249.43 98.46 o 20 10 0 3.86 -19.49 19.49 o 22 10 0 9.97 -7.37 40.31 o 24 10 0 347.73 378.22 40.88 o 26 10 0 89.38 58.54 24.39 o 28 10 0 1.62 25.34 36.85 o 1 11 0 64.66 55.09 9.93 o 3 11 0 763.30 735.43 20.03 o 5 11 0 5.75 -12.14 12.14 o 7 11 0 50.83 38.96 13.45 o 9 11 0 2264.66 2094.52 41.95 o 11 11 0 311.01 316.78 24.83 o 13 11 0 219.22 199.29 22.80 o 15 11 0 111.56 154.57 55.85 o 17 11 0 372.14 357.84 27.69 o 19 11 0 219.15 297.24 29.71 o 21 11 0 40.32 33.31 32.24 o 23 11 0 12.22 7.89 21.94 o 25 11 0 112.02 156.29 26.87 o 27 11 0 86.71 97.51 27.65 o 0 12 0 976.46 1067.69 35.25 o 2 12 0 163.42 131.29 18.46 o 4 12 0 21.54 9.79 12.53 o 6 12 0 0.07 -11.95 13.06 o 8 12 0 1.56 -8.27 13.51 o 10 12 0 72.42 62.76 18.73 o 12 12 0 157.69 134.28 21.17 o 14 12 0 40.83 45.97 29.94 o 16 12 0 217.35 235.10 25.24 o 18 12 0 4.07 -19.94 19.94 o 20 12 0 46.82 55.40 23.57 o 22 12 0 233.60 202.30 28.08 o 24 12 0 53.54 19.83 25.18 o 1 13 0 1815.44 1770.53 40.84 o 3 13 0 374.27 394.07 27.36 o 5 13 0 292.96 280.20 19.47 o 7 13 0 390.74 433.71 28.67 o 9 13 0 51.90 36.93 17.86 o 11 13 0 192.31 188.26 24.01 o 13 13 0 9.90 0.84 21.30 o 15 13 0 0.76 -19.54 19.54 o 17 13 0 132.44 169.71 26.84 o 19 13 0 74.56 87.52 25.24 o 21 13 0 31.71 46.50 25.56 o 23 13 0 43.34 35.12 26.06 o 0 14 0 29.71 14.97 24.18 o 2 14 0 240.11 280.45 24.01 o 4 14 0 79.05 71.70 15.26 o 6 14 0 8.91 25.04 15.73 o 8 14 0 218.83 286.19 21.00 o 10 14 0 44.42 49.28 21.13 o 12 14 0 39.05 38.58 21.99 o 14 14 0 1.08 14.67 21.57 o 16 14 0 25.47 35.86 23.57 o 18 14 0 547.34 593.82 39.49 o 20 14 0 0.53 58.73 26.06 o 1 15 0 149.44 167.74 25.91 o 3 15 0 0.37 21.83 20.31 o 5 15 0 794.09 730.89 54.20 o 7 15 0 9.29 15.97 17.95 o 9 15 0 347.22 360.77 46.64 o 11 15 0 135.01 170.96 36.28 o 13 15 0 4.60 19.58 22.80 o 15 15 0 29.01 45.52 59.88 o 17 15 0 0.04 35.45 26.46 o 0 16 0 6.30 44.91 32.24 o 2 16 0 43.45 68.78 42.61 o 4 16 0 173.34 241.50 26.72 o 6 16 0 3.68 39.15 31.09 o 8 16 0 203.97 161.49 26.38 o 10 16 0 160.95 166.22 28.47 o 12 16 0 0.10 9.61 24.83 o 14 16 0 5.43 29.96 29.71 o 1 17 0 83.31 141.19 26.46 o 3 17 0 9.54 -5.18 57.00 o 5 17 0 4.38 9.21 38.00 o 7 17 0 3.24 -1.15 34.55 o 9 17 0 19.12 74.65 27.65 o -33 1 1 88.63 78.74 27.27 o -31 1 1 273.07 273.43 31.73 o -29 1 1 74.07 123.00 81.19 o -27 1 1 11.25 11.00 16.14 o -25 1 1 1329.22 1330.68 30.74 o -23 1 1 118.91 109.17 13.46 o -21 1 1 96.52 111.53 13.16 o -19 1 1 21.32 4.54 10.10 o -17 1 1 83.74 93.68 13.46 o -15 1 1 192.60 195.62 7.39 o -13 1 1 4258.67 4644.29 42.18 o -11 1 1 2275.24 2222.26 24.68 o -9 1 1 3684.60 3903.37 79.40 o -7 1 1 118329.85 113258.63 1547.23 o -5 1 1 18097.06 18439.09 178.12 o -3 1 1 24436.78 23254.63 191.94 o -1 1 1 19693.84 18124.84 171.54 o 1 1 1 32175.43 28804.72 270.37 o 3 1 1 923.45 873.58 16.68 o 5 1 1 58695.36 56013.15 453.43 o 7 1 1 518.17 497.09 7.22 o 9 1 1 4207.38 4248.33 37.49 o 11 1 1 6293.30 6241.52 52.88 o 13 1 1 6084.95 6226.02 55.46 o 15 1 1 24.10 29.67 6.11 o 17 1 1 139.29 154.51 8.89 o 19 1 1 41.69 40.61 8.66 o 21 1 1 103.06 113.47 11.67 o 23 1 1 33.63 28.41 10.86 o 25 1 1 573.06 512.08 24.23 o 27 1 1 1940.02 1944.73 61.00 o 29 1 1 0.00 8.06 21.99 o 31 1 1 0.56 35.89 47.79 o 33 1 1 214.98 222.92 34.55 o -34 2 1 36.53 15.74 27.27 o -32 2 1 9.01 -7.21 24.83 o -30 2 1 147.45 171.13 21.14 o -28 2 1 139.09 153.40 20.55 o -26 2 1 470.90 485.20 31.67 o -24 2 1 2295.34 2143.02 56.03 o -22 2 1 8.20 30.50 11.73 o -20 2 1 19.19 29.58 11.35 o -18 2 1 546.35 538.36 15.61 o -16 2 1 558.76 626.37 15.64 o -14 2 1 2993.01 3008.19 36.87 o -12 2 1 7620.93 7617.94 72.95 o -10 2 1 2.04 11.24 5.61 o -8 2 1 26582.46 27166.48 261.16 o -6 2 1 11111.79 10995.01 123.00 o -4 2 1 26369.40 25181.95 326.49 o -2 2 1 10.89 12.84 4.38 o 0 2 1 42257.65 39864.83 370.55 o 2 2 1 33527.19 32192.20 301.84 o 4 2 1 4595.83 4124.72 46.74 o 6 2 1 47701.25 47128.56 442.59 o 8 2 1 12873.90 12825.14 122.84 o 10 2 1 2052.98 2127.00 25.95 o 12 2 1 214.72 229.43 8.77 o 14 2 1 8429.91 8856.92 84.26 o 16 2 1 12.53 14.69 7.35 o 18 2 1 5.45 20.35 8.23 o 20 2 1 181.48 172.15 11.09 o 22 2 1 1161.01 1168.30 54.13 o 24 2 1 12.18 19.03 23.61 o 26 2 1 174.59 151.64 17.79 o 28 2 1 339.72 413.87 30.29 o 30 2 1 113.15 108.65 26.06 o 32 2 1 190.03 201.69 42.61 o 34 2 1 205.97 210.18 33.36 o -33 3 1 10.42 1.37 25.91 o -31 3 1 0.01 18.47 23.33 o -29 3 1 206.43 245.75 31.48 o -27 3 1 1064.17 1121.96 43.51 o -25 3 1 66.61 59.43 18.68 o -23 3 1 2222.37 2200.32 56.98 o -21 3 1 1130.97 1070.11 37.94 o -19 3 1 75.92 67.69 9.79 o -17 3 1 17.97 2.82 8.48 o -15 3 1 1260.32 1272.04 22.26 o -13 3 1 2683.54 2750.88 34.39 o -11 3 1 8228.42 8094.75 76.79 o -9 3 1 400.29 410.46 12.63 o -7 3 1 970.78 834.99 13.46 o -5 3 1 578.68 602.22 11.86 o -3 3 1 3160.72 3175.21 43.22 o -1 3 1 2437.23 2467.45 38.71 o 1 3 1 1614.12 1511.83 25.73 o 3 3 1 26479.17 26067.60 246.67 o 5 3 1 5346.86 5389.00 61.15 o 7 3 1 547.81 532.87 14.17 o 9 3 1 17165.74 17987.88 180.49 o 11 3 1 1237.02 1121.61 17.37 o 13 3 1 1942.82 1765.85 28.05 o 15 3 1 2478.56 2482.43 78.95 o 17 3 1 135.10 118.94 12.73 o 19 3 1 303.80 311.40 16.90 o 21 3 1 334.12 313.96 21.89 o 23 3 1 18.88 27.72 16.23 o 25 3 1 15.32 7.92 16.56 o 27 3 1 118.11 145.45 69.10 o 29 3 1 381.20 381.15 25.32 o 31 3 1 25.94 -4.02 24.75 o 33 3 1 23.52 24.76 26.87 o -32 4 1 7.90 20.09 40.88 o -30 4 1 0.01 23.70 23.20 o -28 4 1 101.60 108.19 22.63 o -26 4 1 37.54 41.78 19.02 o -24 4 1 1491.34 1488.08 67.37 o -22 4 1 35.52 67.77 25.34 o -20 4 1 465.95 471.81 20.15 o -18 4 1 74.50 96.05 11.47 o -16 4 1 315.10 329.46 13.99 o -14 4 1 30.76 13.00 7.81 o -12 4 1 1313.29 1347.31 21.74 o -10 4 1 0.09 -7.00 7.00 o -8 4 1 1735.66 1655.15 19.31 o -6 4 1 755.86 711.86 14.13 o -4 4 1 5065.59 5135.18 56.37 o -2 4 1 1058.32 967.42 17.03 o 0 4 1 3192.90 3266.68 38.99 o 2 4 1 1505.61 1582.26 23.33 o 4 4 1 494.25 494.30 19.88 o 6 4 1 1651.53 1436.31 25.27 o 8 4 1 311.77 267.38 12.18 o 10 4 1 15410.34 15428.58 160.13 o 12 4 1 132.87 84.53 10.10 o 14 4 1 1354.97 1418.55 21.14 o 16 4 1 112.46 127.55 13.26 o 18 4 1 1724.07 1791.66 36.77 o 20 4 1 1676.25 1611.63 35.76 o 22 4 1 276.46 294.87 18.02 o 24 4 1 127.80 117.84 19.84 o 26 4 1 129.80 185.76 22.69 o 28 4 1 17.95 34.87 19.92 o 30 4 1 43.61 55.28 24.43 o 32 4 1 10.01 -1.75 20.99 o -33 5 1 152.69 115.09 39.15 o -31 5 1 65.84 81.90 26.84 o -29 5 1 21.91 14.93 30.52 o -27 5 1 32.74 23.03 34.55 o -25 5 1 444.81 444.00 29.71 o -23 5 1 207.59 163.45 21.13 o -21 5 1 2082.11 2085.95 44.34 o -19 5 1 365.12 361.53 18.73 o -17 5 1 8.33 2.96 8.35 o -15 5 1 945.47 1077.83 20.77 o -13 5 1 990.54 1046.52 19.80 o -11 5 1 2965.58 3137.60 31.93 o -9 5 1 27.20 35.73 6.16 o -7 5 1 3409.20 3310.24 37.07 o -5 5 1 5873.15 6279.69 68.55 o -3 5 1 1839.81 1743.05 26.53 o -1 5 1 1696.62 1704.03 25.91 o 1 5 1 2390.98 2353.97 32.27 o 3 5 1 11919.50 12552.75 126.23 o 5 5 1 879.45 764.59 13.76 o 7 5 1 3648.19 3554.50 59.44 o 9 5 1 4750.95 5011.31 77.76 o 11 5 1 1126.72 1092.29 25.46 o 13 5 1 4435.03 4486.27 63.70 o 15 5 1 167.66 193.11 14.33 o 17 5 1 167.59 187.58 14.81 o 19 5 1 92.97 96.06 14.40 o 21 5 1 494.12 544.63 23.59 o 23 5 1 36.43 35.90 13.46 o 25 5 1 547.27 535.90 31.63 o 27 5 1 54.70 99.17 50.09 o 29 5 1 92.86 130.21 23.45 o 31 5 1 250.40 255.93 75.43 o 33 5 1 35.48 17.52 26.38 o -32 6 1 85.25 63.66 27.27 o -30 6 1 68.58 66.31 28.08 o -28 6 1 160.05 213.98 31.09 o -26 6 1 7.25 -18.73 18.73 o -24 6 1 185.60 153.21 45.49 o -22 6 1 34.88 48.10 14.04 o -20 6 1 794.97 795.12 27.14 o -18 6 1 368.21 389.58 19.40 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