#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208909.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_2208909_Fobs loop_ _publ_author_name 'Nie, Qiang' 'Wang, Jing-Kang' 'Zhou, Lina' _publ_section_title ; 16\b-Bromo-17-hydroxypregn-4-ene-3,11,20-trione chloroform solvate ; _journal_coeditor_code HK2025 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1777 _journal_page_last o1779 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.4432 _cell_length_b 12.3242 _cell_length_c 18.9266 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hk2025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.98 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 0 883.29 1344.17 121.01 o 6 0 0 2309.02 2698.08 224.09 o 8 0 0 1975.89 2409.89 255.62 o 10 0 0 111.85 70.97 22.37 o 12 0 0 34.35 57.75 50.06 o 2 1 0 8862.41 9132.12 365.59 o 3 1 0 518.09 571.73 22.98 o 4 1 0 599.68 650.97 53.16 o 5 1 0 2325.83 2294.29 243.11 o 6 1 0 296.29 399.70 48.86 o 7 1 0 1652.69 1760.07 230.37 o 8 1 0 1106.00 1018.21 83.23 o 9 1 0 339.66 309.63 30.20 o 10 1 0 343.53 296.37 55.83 o 11 1 0 48.61 55.56 31.40 o 12 1 0 40.49 46.40 30.34 o 0 2 0 14139.06 14283.49 1041.99 o 1 2 0 60013.24 73695.13 143030.36 o 2 2 0 33023.19 37395.34 3241.22 o 3 2 0 5615.56 5620.66 179.51 o 4 2 0 12866.98 12552.55 671.57 o 5 2 0 36.55 30.04 19.38 o 6 2 0 2265.19 2741.12 163.65 o 7 2 0 44.78 30.85 10.35 o 8 2 0 113.07 123.07 9.50 o 9 2 0 141.31 165.18 55.04 o 10 2 0 122.19 128.47 34.86 o 11 2 0 19.45 32.91 35.42 o 12 2 0 12.93 27.96 42.88 o 1 3 0 10839.47 10772.17 538.64 o 2 3 0 269.23 283.01 17.04 o 3 3 0 62.80 69.85 7.85 o 4 3 0 1317.51 1524.89 39.67 o 5 3 0 688.00 690.35 54.60 o 6 3 0 487.57 484.60 39.23 o 7 3 0 1242.85 1294.81 125.72 o 8 3 0 482.10 497.51 140.58 o 9 3 0 59.29 32.27 31.63 o 10 3 0 44.81 35.69 31.83 o 11 3 0 480.58 462.83 64.76 o 12 3 0 100.35 108.55 48.47 o 0 4 0 46622.27 50003.60 110117.95 o 1 4 0 10991.02 11350.13 671.74 o 2 4 0 3359.21 3408.63 123.63 o 3 4 0 15667.85 17864.02 1282.06 o 4 4 0 31.69 40.54 9.10 o 5 4 0 2434.99 2450.68 74.10 o 6 4 0 2670.31 2724.09 148.24 o 7 4 0 164.37 187.03 33.21 o 8 4 0 779.92 937.31 170.59 o 9 4 0 844.75 982.22 131.72 o 10 4 0 3.80 28.53 33.31 o 11 4 0 32.76 39.62 38.05 o 12 4 0 44.44 40.15 39.66 o 1 5 0 1736.70 1722.02 70.90 o 2 5 0 147.53 156.25 14.90 o 3 5 0 32.95 66.28 16.16 o 4 5 0 694.60 722.85 26.90 o 5 5 0 642.78 605.28 29.49 o 6 5 0 593.74 617.90 20.86 o 7 5 0 1610.31 1580.75 100.87 o 8 5 0 710.76 798.52 71.80 o 9 5 0 1207.50 1095.68 149.02 o 10 5 0 40.57 1.65 34.98 o 11 5 0 2.15 17.64 36.56 o 0 6 0 169.11 144.13 23.81 o 1 6 0 3502.67 3394.03 145.77 o 2 6 0 1306.14 1186.53 51.99 o 3 6 0 694.10 588.62 30.89 o 4 6 0 3652.03 3515.23 124.82 o 5 6 0 1497.86 1494.86 52.86 o 6 6 0 267.76 261.88 20.08 o 7 6 0 533.36 555.98 53.96 o 8 6 0 2.21 32.50 23.44 o 9 6 0 1.57 0.00 29.36 o 10 6 0 9.53 25.34 49.33 o 11 6 0 5.73 19.17 73.66 o 1 7 0 377.82 366.54 27.07 o 2 7 0 253.12 241.51 22.14 o 3 7 0 68.54 81.72 20.08 o 4 7 0 419.52 416.37 34.04 o 5 7 0 403.86 475.54 24.74 o 6 7 0 428.54 450.65 37.15 o 7 7 0 42.87 55.89 13.26 o 8 7 0 103.58 64.41 32.57 o 9 7 0 3.80 0.00 30.60 o 10 7 0 26.09 8.10 40.51 o 11 7 0 135.59 148.21 108.33 o 0 8 0 1883.79 3113.82 665.09 o 1 8 0 2550.37 2480.44 115.64 o 2 8 0 538.71 490.33 35.49 o 3 8 0 3455.45 3635.02 202.23 o 4 8 0 316.60 315.56 33.40 o 5 8 0 979.28 994.96 46.16 o 6 8 0 55.14 36.99 17.28 o 7 8 0 79.24 73.14 12.69 o 8 8 0 31.96 47.71 28.60 o 9 8 0 523.80 459.87 91.14 o 10 8 0 8.92 19.55 42.96 o 1 9 0 51.09 25.75 20.32 o 2 9 0 7.18 6.77 17.37 o 3 9 0 38.72 28.00 25.26 o 4 9 0 3.83 2.82 17.86 o 5 9 0 5.06 0.00 13.24 o 6 9 0 144.32 174.35 18.98 o 7 9 0 47.17 39.45 17.87 o 8 9 0 105.46 92.60 20.19 o 9 9 0 97.92 67.65 42.68 o 10 9 0 7.75 3.48 43.10 o 0 10 0 44.64 31.39 29.22 o 1 10 0 1858.32 1551.07 105.00 o 2 10 0 321.74 365.45 44.06 o 3 10 0 61.84 45.65 22.16 o 4 10 0 360.52 382.59 40.16 o 5 10 0 77.06 72.91 23.02 o 6 10 0 18.52 21.27 19.52 o 7 10 0 274.82 336.27 33.64 o 8 10 0 38.58 19.91 17.72 o 9 10 0 13.33 26.14 33.81 o 1 11 0 333.00 287.41 36.74 o 2 11 0 84.34 54.16 25.10 o 3 11 0 1.54 18.55 22.40 o 4 11 0 74.35 66.12 29.65 o 5 11 0 129.20 72.15 23.16 o 6 11 0 1.02 7.02 17.48 o 7 11 0 6.41 12.93 19.28 o 8 11 0 0.67 0.00 29.20 o 0 12 0 78.62 32.14 33.44 o 1 12 0 421.01 374.48 44.01 o 2 12 0 37.15 31.57 30.58 o 3 12 0 1135.82 1056.46 108.72 o 4 12 0 67.72 84.14 33.44 o 5 12 0 267.83 206.01 42.66 o 6 12 0 45.33 53.65 21.31 o 7 12 0 0.56 0.00 16.91 o 1 13 0 27.05 73.60 35.87 o 2 13 0 111.52 119.32 34.40 o 3 13 0 0.11 65.73 33.85 o 4 13 0 0.35 21.29 20.51 o 5 13 0 3.29 15.51 24.92 o 6 13 0 27.25 18.39 21.99 o 0 14 0 50.89 28.01 40.55 o 1 14 0 164.48 173.55 39.08 o 2 14 0 154.45 108.89 36.18 o 3 14 0 12.00 1.72 26.80 o 4 14 0 68.79 29.76 26.33 o 2 0 1 2249.46 2271.09 116.95 o 3 0 1 19964.01 23220.99 3594.34 o 4 0 1 461.17 634.46 138.32 o 5 0 1 6783.10 9064.56 1750.87 o 6 0 1 514.34 555.39 51.98 o 7 0 1 1988.67 2431.84 161.83 o 8 0 1 83.88 51.66 23.98 o 9 0 1 726.06 805.63 82.19 o 10 0 1 48.80 41.54 9.96 o 11 0 1 106.75 89.04 12.13 o 12 0 1 20.48 40.41 31.27 o -12 1 1 67.05 58.65 33.63 o -11 1 1 12.12 30.24 29.08 o -10 1 1 691.13 702.40 66.37 o -9 1 1 261.64 224.59 41.33 o -8 1 1 848.03 750.72 52.47 o -7 1 1 119.85 107.90 21.10 o -6 1 1 1072.94 1055.90 77.96 o -5 1 1 499.87 673.50 65.70 o -4 1 1 5816.78 5712.24 365.14 o -3 1 1 871.87 603.03 116.93 o -2 1 1 1447.42 1429.30 30.82 o 2 1 1 1346.80 1327.11 30.96 o 3 1 1 635.60 623.72 39.08 o 4 1 1 6726.78 7626.85 516.55 o 5 1 1 402.91 522.16 62.41 o 6 1 1 972.27 937.91 57.50 o 7 1 1 160.35 150.28 22.31 o 8 1 1 781.17 714.23 61.76 o 9 1 1 287.34 275.00 40.81 o 10 1 1 589.68 516.39 69.46 o 11 1 1 13.57 14.72 6.53 o 12 1 1 62.54 53.49 39.91 o -12 2 1 0.10 24.39 36.34 o -11 2 1 52.83 67.17 42.97 o -10 2 1 43.20 68.97 25.74 o -9 2 1 361.08 448.73 126.66 o -8 2 1 154.20 131.08 34.59 o -7 2 1 358.27 384.44 53.58 o -6 2 1 2511.49 2611.44 417.88 o -5 2 1 7658.59 8624.34 728.82 o -4 2 1 1195.84 1163.64 41.23 o -3 2 1 18786.15 18606.00 1280.92 o -2 2 1 1760.10 1705.68 40.78 o -1 2 1 4928.44 4975.54 133.20 o 0 2 1 124.52 100.56 6.30 o 1 2 1 3156.34 3092.80 101.92 o 2 2 1 1405.62 1343.80 41.13 o 3 2 1 19303.06 20820.69 1297.37 o 4 2 1 963.55 1002.34 38.59 o 5 2 1 7765.20 8480.40 412.58 o 6 2 1 2451.20 2571.29 165.19 o 7 2 1 488.58 468.95 24.13 o 8 2 1 120.28 128.74 27.56 o 9 2 1 367.66 385.74 28.63 o 10 2 1 44.01 11.44 12.44 o 11 2 1 60.08 88.19 36.28 o 12 2 1 0.90 1.91 27.36 o -12 3 1 131.68 109.09 51.22 o -11 3 1 154.60 96.19 43.85 o -10 3 1 200.30 220.78 46.61 o -9 3 1 184.45 156.66 40.22 o -8 3 1 653.70 759.48 80.12 o -7 3 1 94.21 121.41 31.34 o -6 3 1 732.82 721.21 74.62 o -5 3 1 1569.45 1679.33 122.12 o -4 3 1 3180.37 3074.31 90.61 o -3 3 1 82.62 74.91 7.02 o -2 3 1 5989.33 6036.64 201.48 o -1 3 1 4096.20 3967.78 132.99 o 0 3 1 1278.84 1137.20 35.88 o 1 3 1 3619.36 3551.05 134.24 o 2 3 1 5809.59 5794.46 235.17 o 3 3 1 83.83 84.13 12.27 o 4 3 1 2808.68 2702.28 112.37 o 5 3 1 1403.87 1516.36 67.24 o 6 3 1 597.65 490.73 46.76 o 7 3 1 83.67 127.39 30.62 o 8 3 1 517.54 587.38 108.97 o 9 3 1 156.11 159.63 53.34 o 10 3 1 227.42 269.61 77.08 o 11 3 1 149.30 120.10 39.56 o 12 3 1 104.91 94.88 48.22 o -12 4 1 60.55 55.48 45.48 o -11 4 1 69.89 70.86 39.85 o -10 4 1 131.63 140.74 51.15 o -9 4 1 211.18 184.56 51.39 o -8 4 1 650.05 695.79 78.39 o -7 4 1 817.65 866.74 99.45 o -6 4 1 1370.02 1391.84 130.48 o -5 4 1 935.18 931.55 38.86 o -4 4 1 1309.64 1315.52 40.43 o -3 4 1 2023.77 2071.44 69.59 o -2 4 1 693.06 672.99 27.91 o -1 4 1 11478.27 11243.26 617.27 o 0 4 1 5358.08 5011.48 220.65 o 1 4 1 11985.20 11743.21 638.40 o 2 4 1 789.62 766.77 29.23 o 3 4 1 2280.87 2350.61 83.00 o 4 4 1 1458.49 1399.17 38.27 o 5 4 1 1371.01 1375.56 61.11 o 6 4 1 1297.91 1387.46 71.19 o 7 4 1 877.46 876.02 66.34 o 8 4 1 576.34 748.96 104.74 o 9 4 1 263.64 445.42 173.99 o 10 4 1 126.35 315.20 140.83 o 11 4 1 73.20 63.25 57.48 o 12 4 1 48.87 50.31 40.67 o -11 5 1 12.16 0.00 38.94 o -10 5 1 44.84 35.80 41.10 o -9 5 1 320.22 314.30 60.99 o -8 5 1 913.19 986.68 103.69 o -7 5 1 248.09 274.49 35.37 o -6 5 1 1210.13 1139.60 46.74 o -5 5 1 118.65 108.09 11.86 o -4 5 1 4147.53 4188.64 159.56 o -3 5 1 133.80 148.19 10.89 o -2 5 1 1981.24 2123.47 77.05 o -1 5 1 1320.47 1400.97 57.78 o 0 5 1 2220.65 2380.30 90.81 o 1 5 1 1646.87 1706.24 96.98 o 2 5 1 1810.36 1932.48 70.86 o 3 5 1 74.99 110.96 14.84 o 4 5 1 4338.10 4341.04 191.82 o 5 5 1 196.76 190.97 15.70 o 6 5 1 1234.24 1185.30 62.92 o 7 5 1 268.98 280.18 37.24 o 8 5 1 819.76 814.45 79.12 o 9 5 1 369.56 394.16 60.68 o 10 5 1 62.60 60.26 68.04 o 11 5 1 6.53 21.14 50.36 o -11 6 1 36.50 31.59 44.49 o -10 6 1 10.98 0.00 38.11 o -9 6 1 103.47 113.11 36.34 o -8 6 1 434.51 408.17 45.36 o -7 6 1 219.11 201.83 12.82 o -6 6 1 969.63 1021.60 39.31 o -5 6 1 1308.09 1259.54 45.74 o -4 6 1 757.70 675.89 31.39 o -3 6 1 2790.95 2608.63 107.30 o -2 6 1 323.60 225.49 19.55 o -1 6 1 716.17 726.82 38.18 o 0 6 1 5782.29 5757.84 276.32 o 1 6 1 582.21 553.77 33.10 o 2 6 1 315.40 313.10 23.61 o 3 6 1 2967.34 2791.65 117.25 o 4 6 1 814.72 770.85 45.11 o 5 6 1 1226.91 1184.68 46.72 o 6 6 1 1060.20 1147.74 37.68 o 7 6 1 155.24 116.25 30.89 o 8 6 1 480.72 457.03 47.25 o 9 6 1 96.26 73.15 42.27 o 10 6 1 14.02 0.94 60.85 o 11 6 1 30.18 4.40 74.26 o -11 7 1 216.25 246.06 72.62 o -10 7 1 131.63 81.79 46.00 o -9 7 1 103.94 67.80 38.00 o -8 7 1 0.31 1.15 22.89 o -7 7 1 307.83 277.08 19.91 o -6 7 1 370.09 355.87 24.72 o -5 7 1 447.47 488.60 26.21 o -4 7 1 1001.88 1018.67 43.28 o -3 7 1 1000.25 1021.24 59.06 o -2 7 1 289.06 291.86 27.04 o -1 7 1 1713.35 1741.25 78.54 o 0 7 1 1398.99 1389.98 69.98 o 1 7 1 1671.76 1677.69 86.63 o 2 7 1 195.30 207.83 22.12 o 3 7 1 1097.44 1112.88 69.06 o 4 7 1 801.50 796.99 48.59 o 5 7 1 488.71 521.41 32.56 o 6 7 1 271.13 280.60 17.22 o 7 7 1 294.13 283.28 18.32 o 8 7 1 12.14 0.00 23.29 o 9 7 1 84.35 100.12 37.12 o 10 7 1 153.82 180.64 52.87 o 11 7 1 194.11 146.16 74.13 o -10 8 1 138.48 115.87 59.88 o -9 8 1 7.55 35.77 27.22 o -8 8 1 124.26 104.56 12.38 o -7 8 1 95.61 102.03 15.29 o -6 8 1 464.16 463.20 25.75 o -5 8 1 48.02 36.69 13.73 o -4 8 1 688.67 691.67 34.33 o -3 8 1 24.99 22.71 16.74 o -2 8 1 2673.63 2691.55 128.52 o -1 8 1 686.71 638.41 48.06 o 0 8 1 660.12 763.05 45.27 o 1 8 1 615.58 640.57 43.80 o 2 8 1 2733.86 2697.91 138.58 o 3 8 1 17.44 0.22 19.61 o 4 8 1 790.80 828.25 52.63 o 5 8 1 70.82 60.99 12.78 o 6 8 1 373.33 365.89 23.98 o 7 8 1 99.61 84.80 17.73 o 8 8 1 83.90 83.18 32.56 o 9 8 1 7.01 0.00 28.80 o 10 8 1 135.51 175.13 58.17 o -10 9 1 36.72 36.68 47.15 o -9 9 1 130.61 113.67 42.45 o -8 9 1 132.93 128.79 16.40 o -7 9 1 259.93 278.40 24.78 o -6 9 1 10.21 22.59 17.24 o -5 9 1 107.71 112.46 20.88 o -4 9 1 27.19 2.71 16.58 o -3 9 1 681.05 664.93 46.07 o -2 9 1 225.15 211.49 27.23 o -1 9 1 83.02 107.21 23.47 o 0 9 1 97.84 114.06 24.27 o 1 9 1 60.58 52.70 25.71 o 2 9 1 158.53 144.41 25.86 o 3 9 1 601.95 586.47 49.88 o 4 9 1 33.61 16.41 20.30 o 5 9 1 84.24 82.48 15.51 o 6 9 1 1.23 0.00 12.63 o 7 9 1 244.09 218.47 24.08 o 8 9 1 111.01 127.03 17.68 o 9 9 1 147.45 96.40 40.20 o 10 9 1 49.40 53.67 47.78 o -9 10 1 61.40 60.17 36.58 o -8 10 1 41.22 28.17 14.41 o -7 10 1 5.75 0.00 13.74 o -6 10 1 156.59 173.38 21.68 o -5 10 1 54.82 38.56 16.49 o -4 10 1 314.08 306.76 25.17 o -3 10 1 86.93 68.70 23.43 o -2 10 1 312.62 342.98 36.59 o -1 10 1 24.92 1.33 20.97 o 0 10 1 884.01 878.99 64.30 o 1 10 1 25.88 36.18 19.98 o 2 10 1 202.10 210.88 36.32 o 3 10 1 90.65 77.34 24.14 o 4 10 1 336.98 390.97 38.03 o 5 10 1 63.92 41.50 15.43 o 6 10 1 158.78 140.52 27.35 o 7 10 1 9.62 0.00 11.86 o 8 10 1 46.30 23.48 30.97 o 9 10 1 55.38 50.23 40.12 o -8 11 1 7.85 0.00 29.26 o -7 11 1 36.54 14.27 16.18 o -6 11 1 5.94 0.00 17.09 o -5 11 1 99.61 108.01 20.30 o -4 11 1 117.32 88.11 18.01 o -3 11 1 174.77 129.49 29.07 o -2 11 1 587.03 656.81 60.08 o -1 11 1 260.26 275.32 51.11 o 0 11 1 815.81 910.61 80.18 o 1 11 1 269.25 283.49 45.22 o 2 11 1 593.30 654.64 55.46 o 3 11 1 142.33 130.07 29.62 o 4 11 1 111.79 96.82 28.39 o 5 11 1 69.89 52.98 21.45 o 6 11 1 9.13 32.75 22.61 o 7 11 1 19.64 0.00 32.15 o 8 11 1 14.39 32.64 36.08 o -7 12 1 17.44 38.60 24.43 o -6 12 1 13.81 16.45 25.50 o -5 12 1 6.81 31.91 24.21 o -4 12 1 198.98 172.23 25.15 o -3 12 1 1.20 0.00 24.41 o -2 12 1 266.03 211.02 51.90 o -1 12 1 16.21 0.00 23.66 o 0 12 1 137.01 111.65 28.92 o 1 12 1 22.07 19.08 22.25 o 2 12 1 275.29 335.68 49.00 o 3 12 1 0.35 3.63 25.31 o 4 12 1 223.91 266.05 41.62 o 5 12 1 4.60 34.34 17.24 o 6 12 1 15.56 26.67 32.22 o 7 12 1 14.73 36.16 27.56 o -6 13 1 20.99 31.52 29.92 o -5 13 1 16.70 40.18 19.98 o -4 13 1 92.28 65.92 23.01 o -3 13 1 1.54 27.76 30.53 o -2 13 1 69.08 85.26 31.91 o -1 13 1 30.95 10.19 30.22 o 0 13 1 16.18 37.19 28.75 o 1 13 1 31.77 5.63 30.04 o 2 13 1 59.39 107.60 35.07 o 3 13 1 4.27 5.92 26.71 o 4 13 1 95.77 137.41 39.92 o 5 13 1 13.37 33.58 16.99 o 6 13 1 22.52 53.28 28.72 o -4 14 1 23.97 46.41 24.95 o -3 14 1 1.19 0.00 24.30 o -2 14 1 54.65 91.18 35.96 o -1 14 1 7.21 5.87 39.18 o 0 14 1 55.82 4.09 29.64 o 1 14 1 7.11 0.00 31.47 o 2 14 1 57.65 70.30 42.87 o 3 14 1 1.55 30.39 30.35 o 4 14 1 34.83 97.88 39.38 o 2 0 2 1685.62 1494.97 34.70 o 3 0 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