#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227118.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_2227118_Fobs loop_ _publ_author_name '\'Swizdor, Alina' 'Bia\/lo\'nska, Agata' 'Ko\/lek, Teresa' 'Panek, Anna' _publ_section_title ; 3\b,11\a-Dihydroxy-17a-oxa-D-homoandrost-5-en-17-one ; _journal_coeditor_code WN2398 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2003 _journal_volume 66 _journal_year 2010 _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 102.660 _cell_angle_gamma 90.000 _cell_length_a 11.9150 _cell_length_b 9.8540 _cell_length_c 14.2460 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn2398Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' up1dc in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.76 _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 0 831.08 718.44 37.20 o 3 0 0 34.58 52.87 21.15 o 4 0 0 25.14 9.08 16.92 o 5 0 0 6.78 49.63 21.09 o 6 0 0 900.86 953.27 52.88 o 7 0 0 81.46 59.66 25.16 o 8 0 0 0.70 7.98 27.54 o 9 0 0 87.62 110.17 33.82 o 10 0 0 159.98 90.05 35.46 o 11 0 0 45.84 92.01 34.71 o 12 0 0 0.04 34.40 69.03 o 13 0 0 41.10 35.67 65.43 o 2 1 0 138.28 118.22 13.92 o 3 1 0 2304.31 2131.32 35.66 o 4 1 0 115.91 162.87 19.21 o 5 1 0 299.46 343.04 15.56 o 6 1 0 165.47 172.19 19.71 o 7 1 0 101.53 111.73 22.75 o 8 1 0 56.96 72.31 21.56 o 9 1 0 29.26 57.78 23.43 o 10 1 0 1527.77 1580.03 54.28 o 11 1 0 209.25 179.20 38.57 o 12 1 0 42.21 51.01 31.35 o 13 1 0 87.19 128.85 54.50 o 0 2 0 34135.77 34016.86 1514.37 o 1 2 0 21356.07 21822.39 359.02 o 2 2 0 599.07 529.32 25.68 o 3 2 0 807.44 766.74 29.53 o 4 2 0 941.60 982.58 20.74 o 5 2 0 932.56 1030.26 19.63 o 6 2 0 4.43 35.24 10.13 o 7 2 0 107.92 112.74 21.27 o 8 2 0 10.41 31.77 16.90 o 9 2 0 100.58 102.58 28.73 o 10 2 0 29.02 80.02 26.58 o 11 2 0 73.50 114.00 35.55 o 12 2 0 192.23 229.04 45.63 o 13 2 0 50.94 23.48 46.20 o 1 3 0 5103.76 5045.01 57.90 o 2 3 0 4007.36 3863.07 125.34 o 3 3 0 845.70 799.02 21.81 o 4 3 0 456.32 504.65 18.86 o 5 3 0 613.99 637.82 32.73 o 6 3 0 396.59 354.95 18.30 o 7 3 0 296.05 291.31 19.08 o 8 3 0 1157.31 1229.53 45.33 o 9 3 0 104.99 83.66 25.52 o 10 3 0 871.11 828.59 76.59 o 11 3 0 280.97 230.82 36.15 o 12 3 0 125.23 125.57 40.02 o 13 3 0 167.53 109.54 41.71 o 0 4 0 367.37 382.06 31.62 o 1 4 0 134.24 118.79 20.20 o 2 4 0 105.19 177.73 31.37 o 3 4 0 1238.49 1372.34 32.91 o 4 4 0 74.40 113.35 20.82 o 5 4 0 16.94 62.32 19.01 o 6 4 0 109.22 124.34 19.79 o 7 4 0 414.31 421.20 25.56 o 8 4 0 79.55 63.57 25.42 o 9 4 0 196.61 200.13 31.36 o 10 4 0 0.84 54.58 30.92 o 11 4 0 114.33 113.78 38.78 o 12 4 0 312.65 323.62 50.26 o 1 5 0 1379.05 1449.48 37.09 o 2 5 0 7.06 67.48 19.43 o 3 5 0 785.95 782.76 27.25 o 4 5 0 221.65 247.70 31.81 o 5 5 0 21.04 54.21 19.16 o 6 5 0 73.52 77.28 22.99 o 7 5 0 127.65 123.38 23.37 o 8 5 0 352.54 323.08 47.23 o 9 5 0 275.26 250.97 38.84 o 10 5 0 82.45 79.01 54.95 o 11 5 0 74.83 50.94 48.61 o 12 5 0 1.56 48.18 54.78 o 0 6 0 25.82 78.93 51.82 o 1 6 0 334.72 331.28 30.24 o 2 6 0 345.05 368.74 34.14 o 3 6 0 1099.42 1069.37 34.37 o 4 6 0 178.24 200.12 37.59 o 5 6 0 86.48 125.21 22.71 o 6 6 0 19.87 74.40 21.50 o 7 6 0 531.10 462.47 41.02 o 8 6 0 353.46 319.50 35.99 o 9 6 0 46.96 59.46 45.43 o 10 6 0 76.85 140.16 72.86 o 11 6 0 22.50 67.57 44.97 o 1 7 0 157.90 121.03 26.70 o 2 7 0 721.72 818.87 36.29 o 3 7 0 36.68 49.68 23.56 o 4 7 0 598.79 611.65 35.40 o 5 7 0 106.14 121.33 25.83 o 6 7 0 95.00 111.11 22.66 o 7 7 0 59.98 62.00 24.11 o 8 7 0 200.51 129.34 37.55 o 9 7 0 133.70 115.69 54.23 o 10 7 0 16.82 46.69 46.88 o 11 7 0 80.13 84.71 54.96 o 0 8 0 291.67 239.67 67.51 o 1 8 0 119.06 138.55 30.60 o 2 8 0 33.99 66.95 23.26 o 3 8 0 117.55 110.25 25.57 o 4 8 0 125.58 116.24 23.63 o 5 8 0 399.96 355.66 31.11 o 6 8 0 229.15 231.18 32.11 o 7 8 0 22.14 46.11 28.61 o 8 8 0 41.43 98.93 46.39 o 9 8 0 31.87 78.61 53.19 o 10 8 0 13.66 65.85 55.55 o 1 9 0 97.56 67.03 29.98 o 2 9 0 191.80 141.85 28.91 o 3 9 0 270.52 246.70 34.40 o 4 9 0 127.35 111.37 26.44 o 5 9 0 34.79 82.32 30.02 o 6 9 0 121.25 183.77 32.36 o 7 9 0 12.27 82.99 33.23 o 8 9 0 21.74 172.67 63.87 o 0 10 0 115.53 94.03 53.54 o 1 10 0 11.63 61.01 36.39 o 2 10 0 57.07 60.88 36.38 o 3 10 0 84.26 77.31 29.09 o 4 10 0 113.02 118.53 33.92 o 5 10 0 244.65 211.41 39.82 o 6 10 0 105.35 86.30 41.67 o 7 10 0 35.43 56.45 45.02 o 1 11 0 136.86 138.30 44.73 o 2 11 0 109.44 86.28 50.55 o 3 11 0 21.18 117.12 49.24 o 4 11 0 6.05 61.51 44.37 o -13 0 1 65.28 141.03 73.77 o -12 0 1 97.78 68.44 43.09 o -11 0 1 488.96 527.12 46.57 o -10 0 1 287.41 294.90 43.56 o -9 0 1 8.40 44.29 47.09 o -8 0 1 0.31 52.30 28.17 o -7 0 1 353.25 343.15 68.29 o -6 0 1 1116.10 1207.65 40.04 o -5 0 1 425.12 620.42 94.80 o -4 0 1 147.65 156.37 20.73 o -3 0 1 811.05 839.31 25.33 o -2 0 1 21.88 32.49 13.96 o 2 0 1 20.04 25.68 24.18 o 3 0 1 856.99 782.62 24.78 o 4 0 1 956.76 917.39 42.27 o 5 0 1 417.09 433.31 42.39 o 6 0 1 496.21 513.10 37.59 o 7 0 1 0.61 49.64 34.61 o 8 0 1 320.58 304.49 52.35 o 9 0 1 165.60 166.66 55.71 o 10 0 1 940.47 895.49 52.02 o 11 0 1 0.54 87.40 62.80 o 12 0 1 187.38 140.72 55.12 o 13 0 1 57.30 56.45 67.02 o -13 1 1 204.37 230.14 57.63 o -12 1 1 259.49 235.06 48.04 o -11 1 1 25.41 40.67 24.95 o -10 1 1 1018.74 972.55 41.89 o -9 1 1 423.62 425.56 35.84 o -8 1 1 160.76 164.09 22.47 o -7 1 1 650.88 724.15 39.40 o -6 1 1 949.18 1001.27 29.79 o -5 1 1 399.55 419.25 32.68 o -4 1 1 30.47 49.87 14.58 o -3 1 1 642.39 595.32 19.69 o -2 1 1 211.85 206.45 15.16 o 1 1 1 5466.53 4440.35 43.78 o 2 1 1 1211.66 1192.11 20.79 o 3 1 1 308.89 272.96 13.71 o 4 1 1 579.49 573.90 17.88 o 5 1 1 29.38 57.66 12.55 o 6 1 1 643.43 642.05 25.77 o 7 1 1 500.13 491.96 29.68 o 8 1 1 98.12 105.20 25.28 o 9 1 1 154.09 133.12 24.79 o 10 1 1 70.76 81.93 30.04 o 11 1 1 1379.04 1293.96 56.91 o 12 1 1 0.31 105.12 50.41 o 13 1 1 74.04 179.15 64.11 o -13 2 1 100.33 83.34 36.19 o -12 2 1 15.31 54.94 33.85 o -11 2 1 528.64 490.37 39.72 o -10 2 1 245.32 277.77 31.42 o -9 2 1 1416.72 1359.64 76.86 o -8 2 1 463.34 393.60 27.60 o -7 2 1 72.37 113.58 19.94 o -6 2 1 52.35 57.10 10.10 o -5 2 1 4809.50 4899.66 112.44 o -4 2 1 44.32 56.28 10.77 o -3 2 1 1615.51 1549.32 74.44 o -2 2 1 1516.51 1338.99 55.60 o -1 2 1 1069.51 1076.52 17.37 o 0 2 1 20.89 26.71 11.87 o 1 2 1 19022.60 18795.33 406.70 o 2 2 1 692.39 619.04 19.57 o 3 2 1 580.15 566.89 18.89 o 4 2 1 1308.16 1407.87 22.78 o 5 2 1 873.98 935.23 22.22 o 6 2 1 149.15 164.76 21.05 o 7 2 1 207.42 230.11 20.53 o 8 2 1 144.52 134.70 22.82 o 9 2 1 82.97 100.00 31.25 o 10 2 1 308.33 278.33 42.25 o 11 2 1 193.60 246.21 39.02 o 12 2 1 195.26 260.38 54.81 o 13 2 1 11.73 38.98 59.93 o -13 3 1 4.66 40.17 36.91 o -12 3 1 116.90 104.51 41.67 o -11 3 1 58.72 60.65 30.34 o -10 3 1 23.18 38.71 22.45 o -9 3 1 1420.88 1400.88 42.79 o -8 3 1 374.39 316.74 26.28 o -7 3 1 435.49 441.52 27.61 o -6 3 1 369.27 352.75 23.08 o -5 3 1 2013.02 2058.72 102.12 o -4 3 1 1171.42 1238.59 85.79 o -3 3 1 641.11 574.43 29.72 o -2 3 1 311.21 329.93 26.08 o -1 3 1 92.55 76.11 12.75 o 0 3 1 1620.06 1612.99 32.16 o 1 3 1 634.95 643.47 27.13 o 2 3 1 734.69 723.21 21.02 o 3 3 1 2264.02 2252.18 33.27 o 4 3 1 108.50 158.48 30.46 o 5 3 1 49.15 80.61 20.36 o 6 3 1 124.51 134.88 15.12 o 7 3 1 181.42 195.48 22.32 o 8 3 1 36.45 120.55 37.71 o 9 3 1 40.10 76.35 45.48 o 10 3 1 73.55 68.02 33.01 o 11 3 1 270.46 160.99 35.17 o 12 3 1 88.16 50.31 40.87 o 13 3 1 42.31 69.63 57.04 o -13 4 1 28.49 93.71 45.44 o -12 4 1 63.72 78.93 34.57 o -11 4 1 198.02 179.72 36.28 o -10 4 1 23.51 39.29 35.14 o -9 4 1 759.55 679.79 52.06 o -8 4 1 117.04 123.35 24.59 o -7 4 1 724.42 701.03 25.71 o -6 4 1 416.47 415.24 23.82 o -5 4 1 683.88 679.83 28.77 o -4 4 1 875.76 895.23 33.94 o -3 4 1 112.48 120.18 16.11 o -2 4 1 434.95 485.63 21.34 o -1 4 1 1197.71 1205.47 32.19 o 0 4 1 671.44 636.26 27.40 o 1 4 1 6027.56 6463.93 187.85 o 2 4 1 3454.34 3793.82 62.90 o 3 4 1 1765.97 1792.84 66.51 o 4 4 1 409.29 359.46 22.44 o 5 4 1 51.13 57.65 15.41 o 6 4 1 226.78 234.92 18.84 o 7 4 1 60.23 66.86 16.87 o 8 4 1 181.80 235.48 37.22 o 9 4 1 368.75 394.19 35.12 o 10 4 1 95.78 115.96 29.54 o 11 4 1 1.94 56.83 33.31 o 12 4 1 25.69 56.65 36.73 o -12 5 1 196.20 170.28 55.93 o -11 5 1 9.80 16.41 46.00 o -10 5 1 197.02 166.38 40.03 o -9 5 1 379.86 283.43 53.56 o -8 5 1 892.24 938.53 45.13 o -7 5 1 338.40 381.28 60.81 o -6 5 1 256.56 244.72 28.85 o -5 5 1 419.49 390.62 33.23 o -4 5 1 1120.80 1210.89 36.84 o -3 5 1 522.74 593.51 55.10 o -2 5 1 83.16 135.63 21.30 o -1 5 1 493.67 452.60 17.99 o 0 5 1 0.79 26.51 12.21 o 1 5 1 187.06 200.44 24.52 o 2 5 1 777.28 774.18 26.65 o 3 5 1 898.51 836.21 28.28 o 4 5 1 429.08 393.06 26.95 o 5 5 1 1052.21 1156.26 34.57 o 6 5 1 195.76 191.71 24.19 o 7 5 1 25.89 36.15 19.41 o 8 5 1 272.16 278.22 43.40 o 9 5 1 134.66 157.74 32.83 o 10 5 1 54.60 54.08 33.86 o 11 5 1 62.07 119.58 35.30 o 12 5 1 194.46 227.18 41.76 o -12 6 1 95.26 76.85 50.73 o -11 6 1 44.72 99.04 53.57 o -10 6 1 76.75 170.22 48.58 o -9 6 1 117.94 92.42 37.26 o -8 6 1 25.72 58.30 34.00 o -7 6 1 142.63 94.83 28.92 o -6 6 1 95.80 103.46 30.79 o -5 6 1 324.45 290.15 28.01 o -4 6 1 772.49 807.71 31.60 o -3 6 1 432.62 372.56 28.91 o -2 6 1 235.52 243.76 17.93 o -1 6 1 657.47 647.14 40.98 o 0 6 1 158.42 192.48 26.94 o 1 6 1 384.38 406.15 32.10 o 2 6 1 1180.89 1302.97 51.91 o 3 6 1 30.17 60.20 26.92 o 4 6 1 53.89 60.15 20.80 o 5 6 1 375.06 350.06 27.77 o 6 6 1 141.56 135.94 30.00 o 7 6 1 521.94 512.82 29.80 o 8 6 1 173.23 187.43 49.13 o 9 6 1 215.68 168.29 71.32 o 10 6 1 79.00 130.24 48.60 o 11 6 1 104.37 113.28 70.58 o -11 7 1 101.89 95.90 56.56 o -10 7 1 30.90 112.27 49.85 o -9 7 1 14.03 36.10 40.91 o -8 7 1 292.85 262.37 44.08 o -7 7 1 41.08 77.21 27.43 o -6 7 1 6.41 60.87 24.69 o -5 7 1 99.82 132.08 31.63 o -4 7 1 190.62 188.16 26.35 o -3 7 1 38.16 96.86 23.13 o -2 7 1 689.93 680.19 32.94 o -1 7 1 286.02 295.87 29.42 o 0 7 1 141.59 178.22 40.56 o 1 7 1 17.37 77.06 27.97 o 2 7 1 824.14 727.21 47.51 o 3 7 1 58.46 91.69 23.32 o 4 7 1 22.90 74.05 24.34 o 5 7 1 558.43 554.70 32.85 o 6 7 1 47.50 45.21 20.08 o 7 7 1 109.25 115.86 27.41 o 8 7 1 41.53 21.15 37.13 o 9 7 1 49.05 77.30 49.03 o 10 7 1 153.18 191.34 61.44 o -10 8 1 103.38 87.91 86.85 o -9 8 1 17.19 57.69 62.85 o -8 8 1 124.33 223.86 89.01 o -7 8 1 10.82 82.15 35.34 o -6 8 1 139.79 110.66 26.03 o -5 8 1 414.87 387.91 31.16 o -4 8 1 203.84 205.60 27.05 o -3 8 1 466.49 433.86 45.63 o -2 8 1 510.78 512.06 33.17 o -1 8 1 220.54 241.73 35.66 o 0 8 1 162.01 164.19 45.73 o 1 8 1 386.27 379.71 40.61 o 2 8 1 489.11 461.58 50.73 o 3 8 1 484.93 406.09 41.70 o 4 8 1 346.21 342.45 33.23 o 5 8 1 178.10 193.40 29.94 o 6 8 1 36.34 62.50 28.48 o 7 8 1 33.66 74.84 28.78 o 8 8 1 203.61 245.77 55.67 o 9 8 1 170.36 140.91 47.19 o -9 9 1 19.13 55.51 86.37 o -8 9 1 11.22 30.86 63.53 o -7 9 1 171.06 124.25 47.85 o -6 9 1 46.55 61.38 33.25 o -5 9 1 30.97 82.01 35.70 o -4 9 1 60.88 85.82 39.35 o -3 9 1 52.37 86.10 25.74 o -2 9 1 69.94 65.26 25.72 o -1 9 1 1300.05 1235.57 46.93 o 0 9 1 263.29 207.14 37.36 o 1 9 1 28.29 63.61 28.70 o 2 9 1 105.98 86.01 28.27 o 3 9 1 73.27 58.06 27.00 o 4 9 1 159.18 145.16 27.52 o 5 9 1 197.57 211.16 35.60 o 6 9 1 15.27 65.54 33.83 o 7 9 1 59.35 63.16 29.28 o 8 9 1 3.73 74.20 48.22 o -7 10 1 17.10 52.32 73.80 o -6 10 1 15.96 -20.67 36.43 o -5 10 1 23.71 25.78 38.38 o -4 10 1 257.52 207.02 38.08 o -3 10 1 34.64 42.70 36.07 o -2 10 1 26.74 63.15 63.64 o -1 10 1 197.37 148.07 43.55 o 0 10 1 25.40 76.08 47.73 o 1 10 1 153.37 130.51 37.17 o 2 10 1 153.40 157.92 34.70 o 3 10 1 183.80 123.22 43.04 o 4 10 1 107.16 140.95 33.30 o 5 10 1 188.33 167.42 33.85 o 6 10 1 81.71 104.37 33.27 o -4 11 1 15.80 61.06 58.64 o -3 11 1 125.83 101.07 35.91 o -2 11 1 386.43 375.48 59.30 o -1 11 1 252.52 204.34 51.45 o 0 11 1 10.57 82.18 37.08 o 1 11 1 14.38 84.31 38.20 o 2 11 1 86.60 90.76 39.52 o 3 11 1 7.38 80.92 40.70 o 4 11 1 26.23 55.02 57.35 o -14 0 2 8.99 37.66 81.97 o -13 0 2 57.29 95.44 48.16 o -12 0 2 313.01 328.62 53.53 o -11 0 2 14.92 54.08 42.30 o -10 0 2 1131.70 1251.85 60.42 o -9 0 2 118.43 144.48 39.58 o -8 0 2 687.94 850.41 47.45 o -7 0 2 131.68 142.77 30.84 o -6 0 2 295.30 291.63 47.59 o -5 0 2 553.62 525.75 41.04 o -4 0 2 13.49 14.80 29.06 o -3 0 2 76.23 89.94 74.63 o -2 0 2 0.04 5.71 8.77 o -1 0 2 326.44 268.39 26.99 o 1 0 2 5842.23 5869.92 49.84 o 2 0 2 1294.24 1156.29 50.66 o 3 0 2 27.14 51.48 18.19 o 4 0 2 296.07 252.67 24.32 o 5 0 2 356.64 396.97 49.20 o 6 0 2 201.76 179.59 28.35 o 7 0 2 545.46 564.43 48.05 o 8 0 2 170.90 83.94 38.57 o 9 0 2 4.18 31.81 27.40 o 10 0 2 36.13 51.12 45.61 o 11 0 2 157.97 92.25 57.70 o 12 0 2 0.09 107.11 72.02 o 13 0 2 10.66 -15.51 67.70 o -14 1 2 21.02 100.59 42.44 o -13 1 2 96.62 77.94 36.74 o -12 1 2 16.71 47.43 28.85 o -11 1 2 1289.11 1224.42 63.00 o -10 1 2 214.17 189.01 27.38 o -9 1 2 107.31 111.00 25.71 o -8 1 2 167.65 181.07 25.69 o -7 1 2 207.77 237.25 22.61 o -6 1 2 3029.00 3349.71 100.72 o -5 1 2 358.61 342.22 25.14 o -4 1 2 863.34 827.65 22.57 o -3 1 2 504.77 490.68 20.85 o -2 1 2 319.92 328.03 19.59 o -1 1 2 794.74 741.36 21.35 o 0 1 2 16977.46 16418.01 244.27 o 1 1 2 8010.32 7772.89 55.76 o 2 1 2 3052.48 2880.69 24.31 o 3 1 2 913.77 896.37 22.43 o 4 1 2 345.47 369.21 16.32 o 5 1 2 452.70 473.16 21.14 o 6 1 2 286.84 334.77 24.56 o 7 1 2 326.47 339.42 31.87 o 8 1 2 199.74 164.30 22.98 o 9 1 2 57.75 61.82 24.84 o 10 1 2 297.30 260.95 34.93 o 11 1 2 208.91 235.55 72.88 o 12 1 2 117.89 114.71 50.83 o 13 1 2 28.24 15.18 51.62 o -13 2 2 131.67 94.25 39.57 o -12 2 2 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