#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:45:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180802 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013338.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_2013338_Fobs loop_ _publ_author_name 'Fern\'andez, Daniel' 'Vega, Daniel' 'Ellena, Javier A.' _publ_section_title ; 17\a,21-Dihydroxy-16\b-methylpregna-1,4-diene-3,11,20-trione (meprednisone) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o187 _journal_page_last o189 _journal_volume 59 _journal_year 2003 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.896 _cell_angle_gamma 90.000 _cell_length_a 11.4372 _cell_length_b 7.8901 _cell_length_c 21.1268 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file ob1096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mep' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.61 _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+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 2 0 0 15528.41 20779.11 1809.27 o 4 0 0 354.04 337.52 21.95 o 5 0 0 582.14 572.24 33.98 o 6 0 0 1417.40 1459.36 114.63 o 8 0 0 14.75 17.91 9.78 o 9 0 0 2.84 5.51 10.88 o 10 0 0 166.16 172.88 24.42 o 11 0 0 137.79 133.37 23.17 o 12 0 0 105.05 122.43 31.99 o 13 0 0 0.37 9.78 23.55 o 1 1 0 2209.56 1728.17 188.78 o 2 1 0 2054.27 1848.79 178.70 o 3 1 0 1424.51 1339.41 67.05 o 4 1 0 321.23 300.03 23.79 o 5 1 0 1817.40 1893.74 91.36 o 6 1 0 53.26 37.08 5.51 o 7 1 0 282.17 302.90 17.30 o 8 1 0 260.58 247.03 16.51 o 9 1 0 113.79 129.10 11.30 o 10 1 0 7.91 2.35 7.31 o 11 1 0 306.62 324.22 32.09 o 12 1 0 39.23 44.73 11.74 o 13 1 0 72.71 65.45 19.98 o 1 2 0 243.87 268.85 15.27 o 2 2 0 483.02 456.78 20.63 o 3 2 0 1315.67 1275.07 63.50 o 4 2 0 1292.27 1307.61 71.10 o 5 2 0 469.54 453.49 19.81 o 6 2 0 179.98 180.24 10.22 o 7 2 0 93.79 95.59 15.79 o 8 2 0 275.12 304.31 20.58 o 9 2 0 108.21 104.98 9.09 o 10 2 0 168.56 159.69 20.83 o 11 2 0 140.28 135.92 20.69 o 12 2 0 174.04 190.45 32.61 o 13 2 0 30.08 39.41 16.06 o 1 3 0 482.35 469.82 30.76 o 2 3 0 308.45 345.48 18.14 o 3 3 0 1068.16 987.25 53.19 o 4 3 0 1223.94 1246.23 78.03 o 5 3 0 281.43 304.30 20.59 o 6 3 0 417.79 433.13 24.89 o 7 3 0 618.51 645.69 43.14 o 8 3 0 257.79 285.71 20.34 o 9 3 0 1.26 10.17 22.73 o 10 3 0 497.73 544.31 44.68 o 11 3 0 3.26 3.85 9.50 o 12 3 0 212.44 210.57 45.05 o 0 4 0 2338.55 2295.60 145.00 o 1 4 0 228.70 245.00 16.32 o 2 4 0 273.30 245.52 30.85 o 3 4 0 114.10 112.22 8.68 o 4 4 0 121.97 119.42 10.49 o 5 4 0 331.27 342.68 21.74 o 6 4 0 700.90 704.78 46.09 o 7 4 0 763.33 788.77 50.31 o 8 4 0 536.80 571.44 42.67 o 9 4 0 133.41 120.42 15.05 o 10 4 0 156.80 163.40 20.49 o 11 4 0 143.82 170.99 28.22 o 12 4 0 21.22 13.62 12.66 o 1 5 0 565.74 595.37 36.36 o 2 5 0 94.17 77.51 8.55 o 3 5 0 217.07 235.73 20.23 o 4 5 0 39.29 41.82 6.02 o 5 5 0 102.59 103.63 11.64 o 6 5 0 182.61 187.02 14.68 o 7 5 0 52.38 44.10 8.32 o 8 5 0 48.22 50.98 15.85 o 9 5 0 88.32 89.79 15.74 o 10 5 0 57.06 57.76 12.69 o 11 5 0 12.64 9.34 8.61 o 0 6 0 877.65 933.15 79.71 o 1 6 0 237.27 253.03 16.57 o 2 6 0 84.51 89.62 15.44 o 3 6 0 114.12 103.58 11.31 o 4 6 0 596.61 616.61 42.55 o 5 6 0 172.79 161.52 18.93 o 6 6 0 174.85 165.02 20.22 o 7 6 0 8.63 17.51 10.19 o 8 6 0 154.11 149.56 21.66 o 9 6 0 35.95 35.88 18.74 o 10 6 0 26.84 30.53 11.79 o 1 7 0 56.55 76.08 9.65 o 2 7 0 164.25 144.86 15.18 o 3 7 0 65.83 72.91 10.75 o 4 7 0 117.68 118.32 17.79 o 5 7 0 13.26 6.89 9.64 o 6 7 0 221.94 232.40 30.97 o 7 7 0 41.22 34.98 11.12 o 8 7 0 0.32 -2.59 10.88 o 0 8 0 7.82 9.78 11.16 o 1 8 0 49.35 44.10 9.92 o 2 8 0 28.93 31.83 9.64 o 3 8 0 12.48 12.40 8.40 o 4 8 0 1.36 -6.75 6.75 o 5 8 0 20.53 31.83 15.02 o 6 8 0 17.93 0.00 13.78 o 7 8 0 3.67 -8.13 12.26 o 1 9 0 8.94 5.51 5.51 o 2 9 0 20.55 13.78 6.89 o 3 9 0 34.34 26.18 12.54 o -13 0 1 25.12 37.06 23.56 o -12 0 1 8.54 13.78 12.40 o -11 0 1 0.57 -9.78 11.16 o -10 0 1 84.42 118.29 19.44 o -9 0 1 10.13 12.40 11.02 o -8 0 1 120.98 128.29 16.83 o -7 0 1 41.85 44.10 8.41 o -6 0 1 244.70 240.48 21.85 o -5 0 1 3486.51 3868.30 238.19 o -4 0 1 21.56 8.13 6.75 o -3 0 1 9470.38 11075.28 579.96 o 3 0 1 717.52 671.86 38.83 o 4 0 1 501.02 467.03 40.27 o 5 0 1 271.98 260.83 25.20 o 6 0 1 1286.95 1294.86 97.09 o 7 0 1 1192.72 1265.80 114.49 o 8 0 1 31.32 15.16 12.40 o 9 0 1 15.55 1.38 13.91 o 10 0 1 236.32 266.05 37.55 o 11 0 1 37.55 50.85 13.78 o 12 0 1 108.86 136.77 34.74 o 13 0 1 100.05 93.88 35.98 o -13 1 1 89.22 67.18 21.79 o -12 1 1 280.20 308.21 51.20 o -11 1 1 23.23 40.73 22.18 o -10 1 1 444.06 463.81 40.74 o -9 1 1 0.33 15.51 7.35 o -8 1 1 988.06 1039.99 65.49 o -7 1 1 1091.53 1136.72 60.97 o -6 1 1 91.60 115.15 17.45 o -5 1 1 146.26 128.40 12.22 o -4 1 1 397.05 380.72 16.38 o -3 1 1 1024.77 1017.73 45.71 o -2 1 1 1562.66 1425.59 98.09 o 2 1 1 4720.53 4681.83 322.68 o 3 1 1 4876.66 5053.93 235.12 o 4 1 1 1.71 -3.91 5.58 o 5 1 1 3.65 8.20 15.08 o 6 1 1 216.09 218.59 13.96 o 7 1 1 500.23 501.17 34.44 o 8 1 1 193.46 215.94 21.12 o 9 1 1 220.22 209.18 15.18 o 10 1 1 91.57 118.75 13.92 o 11 1 1 102.33 104.55 14.66 o 12 1 1 48.53 53.83 13.02 o 13 1 1 17.08 12.16 21.90 o -13 2 1 59.20 62.95 16.92 o -12 2 1 11.79 15.15 8.24 o -11 2 1 269.92 320.79 33.34 o -10 2 1 240.34 261.56 22.84 o -9 2 1 63.67 56.37 7.70 o -8 2 1 224.32 233.43 15.26 o -7 2 1 71.87 74.76 7.58 o -6 2 1 665.73 702.23 35.13 o -5 2 1 134.73 121.83 8.73 o -4 2 1 3951.14 3932.07 204.17 o -3 2 1 1974.11 1826.56 102.02 o -2 2 1 156.98 137.47 9.61 o -1 2 1 955.68 859.16 40.44 o 0 2 1 2151.78 2095.64 224.62 o 1 2 1 4731.33 4364.41 225.64 o 2 2 1 2439.97 2308.82 109.48 o 3 2 1 141.71 127.55 9.77 o 4 2 1 236.88 251.04 13.02 o 5 2 1 110.08 119.16 8.88 o 6 2 1 522.05 458.40 44.06 o 7 2 1 76.25 88.93 7.95 o 8 2 1 66.24 65.47 7.48 o 9 2 1 169.47 166.55 13.12 o 10 2 1 25.86 25.44 15.91 o 11 2 1 345.44 368.79 44.38 o 12 2 1 63.97 68.22 15.59 o 13 2 1 250.40 238.39 63.02 o -12 3 1 39.63 26.54 8.61 o -11 3 1 127.85 132.52 15.33 o -10 3 1 337.48 377.20 33.16 o -9 3 1 234.05 253.75 23.81 o -8 3 1 206.64 215.21 16.71 o -7 3 1 425.15 435.18 27.87 o -6 3 1 212.42 203.29 24.52 o -5 3 1 451.83 421.71 28.09 o -4 3 1 265.94 288.94 17.64 o -3 3 1 224.67 208.83 10.75 o -2 3 1 1237.17 1142.38 79.66 o -1 3 1 1787.42 1913.00 125.62 o 0 3 1 1511.78 1399.60 67.70 o 1 3 1 754.19 770.47 47.72 o 2 3 1 1497.02 1407.38 65.80 o 3 3 1 1706.54 1732.25 92.16 o 4 3 1 91.01 83.81 10.42 o 5 3 1 307.71 314.37 19.12 o 6 3 1 49.99 63.55 7.93 o 7 3 1 840.58 935.29 62.84 o 8 3 1 563.59 543.57 39.88 o 9 3 1 21.58 17.63 17.15 o 10 3 1 165.59 196.31 24.76 o 11 3 1 164.77 162.77 19.46 o 12 3 1 31.94 23.12 11.02 o -12 4 1 9.31 10.41 10.95 o -11 4 1 14.69 19.15 24.73 o -10 4 1 21.13 13.24 8.14 o -9 4 1 451.37 437.41 37.96 o -8 4 1 280.73 297.88 19.24 o -7 4 1 974.51 1009.54 72.88 o -6 4 1 172.62 153.96 15.61 o -5 4 1 200.21 213.90 14.08 o -4 4 1 226.32 263.32 16.61 o -3 4 1 225.34 230.60 13.29 o -2 4 1 638.94 677.59 33.46 o -1 4 1 204.29 221.13 15.48 o 0 4 1 585.92 591.22 29.07 o 1 4 1 2023.37 2123.66 114.77 o 2 4 1 1232.34 1202.96 59.77 o 3 4 1 656.18 593.22 33.37 o 4 4 1 186.61 190.82 30.04 o 5 4 1 478.60 518.82 29.19 o 6 4 1 73.94 71.35 9.65 o 7 4 1 171.17 160.81 14.70 o 8 4 1 74.86 55.51 9.66 o 9 4 1 142.03 120.84 16.66 o 10 4 1 59.19 60.41 10.72 o 11 4 1 105.27 101.47 20.17 o 12 4 1 2.52 -1.99 13.71 o -11 5 1 21.64 31.48 15.77 o -10 5 1 38.83 31.16 17.29 o -9 5 1 62.97 52.81 10.17 o -8 5 1 567.62 562.62 51.82 o -7 5 1 103.52 106.41 15.41 o -6 5 1 157.90 146.63 26.01 o -5 5 1 39.00 35.75 15.02 o -4 5 1 41.35 36.80 4.80 o -3 5 1 255.03 295.40 24.87 o -2 5 1 573.41 610.02 36.77 o -1 5 1 281.28 270.16 19.49 o 0 5 1 160.85 152.12 10.08 o 1 5 1 743.44 737.22 46.60 o 2 5 1 380.55 417.20 31.98 o 3 5 1 162.35 156.84 19.67 o 4 5 1 751.06 819.70 53.77 o 5 5 1 0.07 2.45 7.20 o 6 5 1 10.50 5.47 8.16 o 7 5 1 112.79 123.89 14.20 o 8 5 1 336.94 382.09 47.74 o 9 5 1 22.11 25.70 19.98 o 10 5 1 30.27 39.04 10.62 o 11 5 1 54.48 84.23 23.77 o -10 6 1 41.82 11.94 15.16 o -9 6 1 53.82 67.98 13.96 o -8 6 1 32.26 22.46 9.25 o -7 6 1 97.83 111.26 15.39 o -6 6 1 67.58 68.41 9.75 o -5 6 1 231.16 254.94 24.88 o -4 6 1 693.92 831.16 62.29 o -3 6 1 63.03 72.92 9.51 o -2 6 1 371.18 403.32 31.40 o -1 6 1 25.47 35.69 5.37 o 0 6 1 94.16 95.42 8.00 o 1 6 1 143.32 155.77 12.00 o 2 6 1 781.11 804.53 74.05 o 3 6 1 30.28 31.83 8.41 o 4 6 1 329.39 356.73 36.49 o 5 6 1 25.60 12.41 16.60 o 6 6 1 324.03 333.54 36.27 o 7 6 1 80.47 82.89 11.06 o 8 6 1 28.85 27.53 13.02 o 9 6 1 30.19 12.54 22.11 o 10 6 1 27.33 26.36 12.51 o -9 7 1 37.14 38.41 15.23 o -8 7 1 12.98 17.11 11.85 o -7 7 1 39.85 42.84 22.74 o -6 7 1 36.25 41.41 19.22 o -5 7 1 127.77 95.43 19.58 o -4 7 1 30.12 16.67 9.65 o -3 7 1 262.79 280.88 29.83 o -2 7 1 317.47 314.34 29.02 o -1 7 1 40.16 30.18 8.13 o 0 7 1 69.48 71.68 9.37 o 1 7 1 86.93 100.50 11.17 o 2 7 1 312.14 320.95 27.91 o 3 7 1 283.81 301.23 33.56 o 4 7 1 35.41 44.09 9.92 o 5 7 1 82.71 67.27 16.40 o 6 7 1 72.01 73.29 12.88 o 7 7 1 109.39 118.47 21.13 o 8 7 1 52.15 48.07 14.98 o -7 8 1 32.36 35.69 23.56 o -6 8 1 92.68 93.88 33.08 o -5 8 1 1.92 5.51 10.88 o -4 8 1 6.18 -6.89 6.89 o -3 8 1 22.40 28.93 11.16 o -2 8 1 117.89 118.31 17.79 o -1 8 1 7.70 9.78 5.51 o 0 8 1 1.80 8.13 5.51 o 1 8 1 149.37 146.62 19.72 o 2 8 1 45.34 50.85 11.16 o 3 8 1 26.84 27.42 8.13 o 4 8 1 60.07 45.62 14.06 o 5 8 1 50.75 41.20 18.05 o 6 8 1 2.54 20.52 16.53 o -3 9 1 24.48 2.76 8.27 o -2 9 1 122.51 84.11 23.16 o -1 9 1 20.84 16.67 11.16 o 0 9 1 136.45 114.32 26.20 o 1 9 1 16.47 0.00 13.78 o 2 9 1 39.53 41.20 13.78 o 3 9 1 70.30 53.48 17.92 o -13 0 2 6.14 2.76 12.54 o -12 0 2 142.69 133.36 26.62 o -11 0 2 101.31 78.73 17.79 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495.73 o 3 1 2 4177.44 4266.23 183.52 o 4 1 2 3269.39 3376.31 150.76 o 5 1 2 91.90 105.12 12.56 o 6 1 2 676.25 692.90 42.27 o 7 1 2 125.94 141.10 12.04 o 8 1 2 0.66 0.50 12.33 o 9 1 2 115.83 132.15 15.07 o 10 1 2 67.88 52.05 37.91 o 11 1 2 89.86 113.85 17.03 o 12 1 2 181.93 226.04 40.42 o 13 1 2 2.88 -2.96 10.33 o -13 2 2 9.79 23.15 13.44 o -12 2 2 62.62 49.60 16.06 o -11 2 2 91.64 90.66 12.23 o -10 2 2 198.64 196.82 19.45 o -9 2 2 203.74 196.48 14.15 o -8 2 2 44.06 46.58 8.77 o -7 2 2 76.07 60.85 7.30 o -6 2 2 80.70 76.88 8.41 o -5 2 2 380.36 414.44 21.11 o -4 2 2 355.18 342.50 17.89 o -3 2 2 683.38 631.08 27.04 o -2 2 2 380.99 353.46 23.65 o -1 2 2 152.17 170.40 13.91 o 0 2 2 1463.93 1421.82 97.57 o 1 2 2 2471.18 2231.64 97.36 o 2 2 2 97.01 95.63 5.89 o 3 2 2 2374.45 2201.11 98.99 o 4 2 2 655.49 753.04 35.29 o 5 2 2 185.29 178.88 15.40 o 6 2 2 170.17 177.88 11.88 o 7 2 2 545.09 588.55 31.84 o 8 2 2 253.73 265.89 20.34 o 9 2 2 383.42 410.48 27.13 o 10 2 2 46.37 28.20 8.96 o 11 2 2 538.64 614.05 68.50 o 12 2 2 105.02 90.43 32.33 o -12 3 2 28.95 15.12 10.95 o -11 3 2 69.50 63.74 11.67 o -10 3 2 383.67 398.52 39.37 o -9 3 2 258.80 276.11 18.91 o -8 3 2 220.74 235.52 17.70 o -7 3 2 60.91 69.23 12.61 o -6 3 2 175.27 190.94 15.74 o -5 3 2 683.63 654.61 41.22 o -4 3 2 978.86 1074.28 59.82 o -3 3 2 3122.10 3199.91 337.53 o -2 3 2 2178.30 2220.09 105.48 o -1 3 2 3744.84 3779.12 212.93 o 0 3 2 1217.40 1159.64 58.91 o 1 3 2 542.15 521.62 34.12 o 2 3 2 719.36 703.26 34.30 o 3 3 2 1300.72 1340.64 56.71 o 4 3 2 746.79 711.54 34.30 o 5 3 2 765.75 836.66 45.70 o 6 3 2 408.04 426.06 26.58 o 7 3 2 37.09 31.06 6.96 o 8 3 2 212.00 217.87 15.67 o 9 3 2 75.00 75.23 9.57 o 10 3 2 647.93 696.82 63.16 o 11 3 2 7.91 12.28 4.83 o 12 3 2 126.00 105.12 21.77 o -12 4 2 30.73 29.55 32.31 o -11 4 2 13.49 19.58 9.62 o -10 4 2 244.24 259.54 32.98 o -9 4 2 704.92 825.26 67.61 o -8 4 2 102.78 111.43 10.69 o -7 4 2 287.25 297.13 34.13 o -6 4 2 393.71 420.30 29.70 o -5 4 2 0.13 11.51 7.07 o -4 4 2 452.94 457.57 20.47 o -3 4 2 647.47 667.60 36.95 o -2 4 2 3265.50 3413.15 186.22 o -1 4 2 571.97 598.19 34.62 o 0 4 2 221.22 217.87 12.03 o 1 4 2 237.92 282.49 16.32 o 2 4 2 983.44 1022.05 64.59 o 3 4 2 108.55 108.99 7.41 o 4 4 2 55.25 66.17 5.98 o 5 4 2 293.98 316.51 20.98 o 6 4 2 78.90 82.16 9.86 o 7 4 2 199.34 220.86 17.18 o 8 4 2 10.93 21.70 8.29 o 9 4 2 194.68 203.36 22.12 o 10 4 2 55.41 37.22 20.81 o 11 4 2 23.66 32.04 14.67 o -11 5 2 51.65 77.23 24.26 o -10 5 2 91.69 99.84 18.93 o -9 5 2 272.01 283.14 32.71 o -8 5 2 187.79 173.34 29.60 o -7 5 2 669.44 688.01 66.01 o -6 5 2 9.07 20.61 9.69 o -5 5 2 74.15 60.60 13.18 o -4 5 2 100.33 92.29 7.81 o -3 5 2 61.94 72.16 7.15 o -2 5 2 36.37 30.18 6.89 o -1 5 2 19.68 23.29 6.75 o 0 5 2 154.50 154.87 11.04 o 1 5 2 404.12 402.27 26.86 o 2 5 2 12.16 0.00 13.78 o 3 5 2 31.06 37.07 8.13 o 4 5 2 55.40 54.17 7.01 o 5 5 2 293.84 281.55 26.24 o 6 5 2 4.12 13.85 7.93 o 7 5 2 234.78 227.24 27.07 o 8 5 2 52.12 45.38 10.95 o 9 5 2 110.93 92.48 14.67 o 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