#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200027.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_2200027_Fobs loop_ _publ_author_name 'Novoa de Armas, H\'ector' 'Peeters, Oswald M.' 'Blaton, Norbert M.' 'De Ranter, Camiel J.' 'Ru\'iz Garcia, Jos\'e A.' 'Reyes Moreno, Mayra' 'Alvarez Ginarte, Yoanna M.' _publ_section_title ; 9\b,11\b-Epoxy-3\b-hydroxy-5\a-androstan-17-one ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o39 _journal_page_last o40 _journal_volume 57 _journal_year 2001 _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 7.3171 _cell_length_b 10.6462 _cell_length_c 21.0401 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8250 _[local]_cod_data_source_file cf6010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hec16 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.00 _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+1/2, -y+1/2, -z' '-x, 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 2 0 0 7554.23 7312.90 153.39 o 4 0 0 0.15 0.48 0.31 o 6 0 0 172.26 158.90 7.36 o 8 0 0 3.41 4.85 0.59 o 1 1 0 345.99 303.65 2.63 o 2 1 0 1049.30 909.37 19.20 o 3 1 0 317.06 278.63 5.26 o 4 1 0 1.11 3.11 0.48 o 5 1 0 0.53 0.34 0.54 o 6 1 0 23.40 17.08 2.47 o 7 1 0 29.30 28.56 1.10 o 8 1 0 0.19 -0.15 0.33 o 0 2 0 1876.69 1807.41 64.02 o 1 2 0 973.95 919.55 5.83 o 2 2 0 28.37 33.17 1.20 o 3 2 0 100.66 79.56 3.55 o 4 2 0 118.37 133.60 5.31 o 5 2 0 250.11 226.53 8.31 o 6 2 0 1.99 1.51 0.67 o 7 2 0 2.21 2.33 0.65 o 8 2 0 2.71 1.91 0.51 o 1 3 0 514.97 512.73 5.34 o 2 3 0 16.36 21.91 0.96 o 3 3 0 183.04 192.28 5.73 o 4 3 0 343.79 380.70 9.71 o 5 3 0 1078.07 1079.22 19.00 o 6 3 0 14.18 11.40 0.90 o 7 3 0 0.16 1.58 0.59 o 8 3 0 53.18 62.17 2.24 o 0 4 0 1803.52 2139.18 17.89 o 1 4 0 108.62 113.92 8.84 o 2 4 0 59.88 71.27 3.50 o 3 4 0 47.47 49.04 2.03 o 4 4 0 303.26 311.22 9.29 o 5 4 0 28.87 31.14 1.33 o 6 4 0 772.20 854.86 15.08 o 7 4 0 70.03 74.19 3.41 o 8 4 0 18.78 20.67 0.74 o 1 5 0 104.14 107.62 3.29 o 2 5 0 148.98 170.39 6.13 o 3 5 0 112.85 95.55 3.50 o 4 5 0 78.91 71.29 3.10 o 5 5 0 484.54 498.58 12.62 o 6 5 0 112.35 112.77 5.37 o 7 5 0 0.67 1.47 0.50 o 8 5 0 30.68 29.39 1.19 o 0 6 0 679.84 798.86 14.25 o 1 6 0 2.41 1.92 0.31 o 2 6 0 5.18 4.62 0.57 o 3 6 0 309.46 322.02 10.10 o 4 6 0 141.26 168.20 7.59 o 5 6 0 176.57 174.97 7.18 o 6 6 0 1.91 1.67 0.63 o 7 6 0 3.84 2.98 0.54 o 1 7 0 424.03 452.89 9.14 o 2 7 0 0.35 2.50 0.59 o 3 7 0 254.68 288.64 10.46 o 4 7 0 141.30 162.58 7.25 o 5 7 0 1.66 4.51 0.76 o 6 7 0 33.46 37.26 1.59 o 7 7 0 23.32 24.39 0.88 o 0 8 0 120.16 136.62 5.04 o 1 8 0 6.89 6.33 0.61 o 2 8 0 0.03 0.79 0.61 o 3 8 0 147.34 153.13 6.98 o 4 8 0 151.49 136.76 6.11 o 5 8 0 60.94 61.45 2.26 o 6 8 0 113.46 110.17 3.15 o 1 9 0 204.95 205.94 20.92 o 2 9 0 209.16 220.68 8.31 o 3 9 0 20.79 25.57 1.31 o 4 9 0 36.26 38.50 1.59 o 5 9 0 115.31 110.54 3.55 o 6 9 0 1.51 1.11 0.37 o 0 10 0 2.77 3.85 0.71 o 1 10 0 24.14 24.79 0.80 o 2 10 0 171.32 178.80 6.13 o 3 10 0 80.88 79.26 3.87 o 4 10 0 5.35 6.92 0.62 o 5 10 0 2.46 3.70 0.43 o 1 11 0 32.86 28.03 1.76 o 2 11 0 44.87 44.34 1.76 o 3 11 0 6.34 7.50 0.63 o 4 11 0 18.97 18.50 0.74 o 0 12 0 56.31 53.91 2.28 o 1 12 0 59.00 55.13 1.54 o 2 12 0 5.49 3.71 0.46 o 3 12 0 5.17 4.09 0.39 o 1 0 1 8388.73 9108.61 67.10 o 2 0 1 226.03 180.65 2.60 o 3 0 1 587.84 520.03 10.01 o 4 0 1 499.04 430.53 7.44 o 5 0 1 106.80 116.28 3.35 o 6 0 1 6.14 8.13 0.58 o 7 0 1 30.00 30.62 0.94 o 8 0 1 5.41 4.15 0.39 o -8 1 1 21.15 24.69 0.72 o -7 1 1 38.38 32.86 1.69 o -6 1 1 358.18 349.10 14.42 o -5 1 1 787.97 769.37 10.53 o -4 1 1 48.27 45.64 2.75 o -3 1 1 289.53 272.99 4.21 o -2 1 1 743.04 645.89 24.27 o -1 1 1 9521.63 10094.47 235.77 o 0 1 1 79.25 68.52 2.38 o 1 1 1 9505.80 9928.52 254.71 o 2 1 1 739.34 683.66 17.89 o 3 1 1 290.94 269.29 8.31 o 4 1 1 48.27 46.30 2.12 o 5 1 1 788.29 761.10 10.48 o 6 1 1 356.25 354.10 16.64 o 7 1 1 38.50 37.87 2.73 o 8 1 1 21.18 24.82 0.72 o -8 2 1 17.14 16.54 0.76 o -7 2 1 75.21 81.95 2.82 o -6 2 1 362.62 391.20 10.91 o -5 2 1 560.04 569.97 13.39 o -4 2 1 127.42 121.92 5.20 o -3 2 1 231.09 222.08 5.66 o -2 2 1 2031.28 1947.77 14.34 o -1 2 1 1402.11 1353.36 66.50 o 0 2 1 23104.08 28164.22 2061.16 o 1 2 1 1390.99 1361.01 61.05 o 2 2 1 2030.83 2002.62 14.75 o 3 2 1 228.02 223.40 5.75 o 4 2 1 126.03 124.14 5.29 o 5 2 1 557.49 586.53 13.41 o 6 2 1 362.26 380.69 10.81 o 7 2 1 75.25 80.78 2.93 o 8 2 1 16.97 16.65 0.77 o -8 3 1 20.85 19.36 0.77 o -7 3 1 92.61 88.55 4.22 o -6 3 1 319.95 339.01 9.92 o -5 3 1 489.01 472.25 12.36 o -4 3 1 118.47 117.71 5.59 o -3 3 1 164.56 170.75 5.51 o -2 3 1 1.68 1.33 0.26 o -1 3 1 265.21 271.23 3.82 o 0 3 1 2062.79 2248.02 98.32 o 1 3 1 263.14 271.62 3.79 o 2 3 1 1.59 1.47 0.26 o 3 3 1 165.69 155.35 5.39 o 4 3 1 118.16 139.36 5.99 o 5 3 1 487.32 516.20 12.86 o 6 3 1 321.02 338.91 9.71 o 7 3 1 93.27 97.08 4.59 o 8 3 1 20.83 19.51 0.86 o -8 4 1 17.80 20.39 0.77 o -7 4 1 33.48 40.95 1.66 o -6 4 1 21.21 24.29 1.11 o -5 4 1 580.31 598.12 14.51 o -4 4 1 5.93 7.10 0.65 o -3 4 1 144.62 148.11 5.64 o -2 4 1 159.07 166.14 5.26 o -1 4 1 186.91 185.03 3.73 o 0 4 1 3222.87 3456.31 130.59 o 1 4 1 186.04 180.83 4.34 o 2 4 1 158.72 163.52 5.36 o 3 4 1 144.98 153.96 5.79 o 4 4 1 5.93 5.89 0.59 o 5 4 1 575.12 623.64 14.60 o 6 4 1 20.91 21.45 1.10 o 7 4 1 33.34 31.70 1.28 o 8 4 1 17.66 20.40 0.78 o -8 5 1 37.76 34.62 1.30 o -7 5 1 14.51 15.21 0.84 o -6 5 1 49.56 55.53 2.13 o -5 5 1 580.25 574.27 13.62 o -4 5 1 175.03 179.07 7.85 o -3 5 1 175.10 197.91 7.39 o -2 5 1 259.50 258.95 7.61 o -1 5 1 970.36 1063.74 10.33 o 0 5 1 949.37 1052.83 29.73 o 1 5 1 966.55 1074.59 23.98 o 2 5 1 259.82 267.21 7.68 o 3 5 1 174.65 219.91 7.71 o 4 5 1 174.39 165.29 7.47 o 5 5 1 580.16 592.58 13.72 o 6 5 1 49.99 59.78 2.42 o 7 5 1 14.84 15.02 0.79 o 8 5 1 37.60 33.65 1.27 o -7 6 1 2.79 3.48 0.52 o -6 6 1 114.23 114.71 4.65 o -5 6 1 50.65 54.86 2.19 o -4 6 1 103.12 114.64 4.37 o -3 6 1 74.62 73.86 3.14 o -2 6 1 237.51 252.71 8.32 o -1 6 1 733.77 747.91 9.87 o 0 6 1 4.83 7.82 0.40 o 1 6 1 729.14 751.69 9.89 o 2 6 1 236.71 252.28 8.43 o 3 6 1 72.80 76.15 3.25 o 4 6 1 104.07 114.11 4.20 o 5 6 1 50.89 56.86 2.34 o 6 6 1 114.16 111.35 4.75 o 7 6 1 2.66 3.94 0.49 o -7 7 1 18.86 18.35 0.72 o -6 7 1 13.11 12.66 0.84 o -5 7 1 391.97 396.86 9.65 o -4 7 1 70.80 81.78 3.27 o -3 7 1 15.49 14.81 0.92 o -2 7 1 213.88 226.27 9.10 o -1 7 1 75.63 72.52 2.75 o 0 7 1 0.01 0.81 0.60 o 1 7 1 76.08 74.02 2.99 o 2 7 1 214.27 207.19 8.68 o 3 7 1 15.86 15.11 0.89 o 4 7 1 70.54 78.77 3.13 o 5 7 1 391.99 394.88 9.66 o 6 7 1 12.81 14.22 0.81 o 7 7 1 18.77 18.46 0.72 o -6 8 1 6.82 6.57 0.61 o -5 8 1 13.52 12.86 0.86 o -4 8 1 139.46 151.88 6.19 o -3 8 1 285.90 296.45 9.88 o -2 8 1 74.27 80.87 3.33 o -1 8 1 16.58 21.34 1.94 o 0 8 1 43.25 50.86 1.58 o 1 8 1 16.77 20.41 0.74 o 2 8 1 74.62 76.38 3.09 o 3 8 1 285.87 281.58 9.56 o 4 8 1 140.35 141.76 6.01 o 5 8 1 13.39 15.30 0.91 o 6 8 1 6.90 7.03 0.60 o -6 9 1 15.11 15.01 0.64 o -5 9 1 47.36 46.57 2.25 o -4 9 1 35.19 36.59 1.63 o -3 9 1 2.26 4.08 0.69 o -2 9 1 48.19 43.44 1.84 o -1 9 1 30.06 31.38 1.03 o 0 9 1 331.68 334.83 7.74 o 1 9 1 29.63 28.36 3.02 o 2 9 1 48.01 46.37 2.10 o 3 9 1 2.21 3.92 0.68 o 4 9 1 34.91 34.32 1.44 o 5 9 1 46.61 43.18 1.56 o 6 9 1 15.28 14.44 0.61 o -5 10 1 1.15 1.02 0.36 o -4 10 1 11.63 10.83 0.71 o -3 10 1 41.80 45.26 1.82 o -2 10 1 27.36 27.97 1.21 o -1 10 1 35.50 37.64 1.19 o 0 10 1 36.21 35.37 1.06 o 1 10 1 35.70 39.23 2.07 o 2 10 1 27.04 27.82 1.23 o 3 10 1 41.53 43.06 1.81 o 4 10 1 11.88 12.95 0.72 o 5 10 1 1.18 0.86 0.39 o -4 11 1 18.63 16.81 0.64 o -3 11 1 3.15 3.15 0.49 o -2 11 1 53.19 50.38 1.83 o -1 11 1 111.88 105.06 2.90 o 0 11 1 3.28 3.79 0.49 o 1 11 1 112.58 106.74 3.00 o 2 11 1 53.37 51.29 1.80 o 3 11 1 3.15 3.33 0.54 o 4 11 1 18.33 16.33 0.65 o -3 12 1 64.05 57.25 1.54 o -2 12 1 22.07 21.89 0.85 o -1 12 1 49.59 43.77 1.36 o 0 12 1 4.77 3.77 0.71 o 1 12 1 49.62 42.24 2.52 o 2 12 1 22.36 21.61 0.85 o 3 12 1 63.80 52.81 1.52 o 0 0 2 2285.22 2434.75 56.76 o 1 0 2 2.27 2.58 0.10 o 2 0 2 223.14 192.14 3.93 o 3 0 2 4.83 5.99 0.37 o 4 0 2 221.41 180.55 6.01 o 5 0 2 168.73 149.03 6.49 o 6 0 2 45.97 48.25 2.15 o 7 0 2 51.93 58.38 2.20 o 8 0 2 1.17 1.11 0.47 o -8 1 2 41.81 50.12 2.27 o -7 1 2 61.79 63.72 2.36 o -6 1 2 445.50 478.52 12.12 o -5 1 2 603.93 560.76 12.69 o -4 1 2 97.70 73.91 2.66 o -3 1 2 18.84 19.94 0.84 o -2 1 2 1808.81 1638.85 12.10 o -1 1 2 2931.41 2718.70 161.64 o 0 1 2 3289.53 3582.66 266.07 o 1 1 2 2923.35 2754.37 79.69 o 2 1 2 1808.42 1691.59 12.61 o 3 1 2 17.88 18.09 0.84 o 4 1 2 97.81 73.11 2.69 o 5 1 2 601.42 582.59 13.08 o 6 1 2 445.79 428.39 11.72 o 7 1 2 61.36 64.98 2.42 o 8 1 2 42.17 46.39 2.25 o -8 2 2 5.50 6.60 0.57 o -7 2 2 106.21 97.02 4.50 o -6 2 2 529.81 565.06 13.12 o -5 2 2 56.97 52.66 2.19 o -4 2 2 7.39 13.66 0.70 o -3 2 2 1020.16 972.15 12.11 o -2 2 2 1209.17 1111.24 10.76 o -1 2 2 2964.88 2500.56 82.12 o 0 2 2 20757.22 21948.98 323.56 o 1 2 2 2970.75 2648.95 83.38 o -8 3 2 165.35 179.24 3.66 o -7 3 2 7.55 8.55 0.80 o -6 3 2 624.77 649.54 13.69 o -5 3 2 113.88 106.13 4.03 o -4 3 2 143.01 141.84 6.09 o -3 3 2 532.60 504.23 9.40 o -2 3 2 4.05 2.89 0.29 o -1 3 2 111.05 105.94 3.41 o 0 3 2 599.23 541.27 7.67 o 1 3 2 110.82 95.83 3.22 o -8 4 2 21.61 23.52 0.89 o -7 4 2 15.63 19.91 0.92 o -6 4 2 373.79 407.72 10.31 o -5 4 2 3.15 4.57 0.66 o -4 4 2 18.39 28.95 1.48 o -3 4 2 256.22 241.36 7.24 o -2 4 2 91.49 91.79 4.10 o -1 4 2 1117.37 1156.87 13.38 o 0 4 2 17.43 24.70 1.00 o 1 4 2 1113.84 1134.01 13.20 o -8 5 2 37.02 38.86 1.36 o -7 5 2 8.36 7.48 0.71 o -6 5 2 5.42 7.01 0.77 o -5 5 2 18.41 15.45 1.01 o -4 5 2 2.67 3.65 0.54 o -3 5 2 240.86 229.47 7.87 o -2 5 2 0.86 1.90 0.42 o -1 5 2 925.38 1004.93 14.36 o 0 5 2 662.68 599.47 11.02 o 1 5 2 923.09 959.24 13.91 o -7 6 2 22.19 22.26 0.90 o -6 6 2 14.04 13.98 0.90 o -5 6 2 90.02 93.72 3.56 o -4 6 2 367.16 401.26 11.88 o -3 6 2 150.32 150.60 7.21 o -2 6 2 191.22 212.89 7.74 o -1 6 2 322.90 380.16 9.97 o 0 6 2 633.84 705.98 13.65 o 1 6 2 320.63 331.48 9.28 o -7 7 2 0.98 0.27 0.41 o -6 7 2 125.27 128.57 4.23 o -5 7 2 77.91 91.78 3.29 o -4 7 2 239.09 248.32 8.96 o -3 7 2 48.79 49.46 2.22 o -2 7 2 290.79 291.85 10.12 o -1 7 2 86.33 89.26 3.58 o 0 7 2 1308.53 1419.20 21.92 o 1 7 2 85.52 75.37 3.22 o -6 8 2 24.51 27.93 1.11 o -5 8 2 12.84 14.38 0.93 o -4 8 2 73.31 78.80 3.03 o -3 8 2 104.54 113.57 4.08 o -2 8 2 54.34 55.11 2.52 o -1 8 2 19.80 19.62 1.03 o 0 8 2 10.72 12.44 0.84 o 1 8 2 19.87 19.30 1.05 o -6 9 2 0.27 0.01 0.34 o -5 9 2 62.81 56.84 2.65 o -4 9 2 106.37 104.92 4.41 o -3 9 2 32.49 31.21 1.61 o -2 9 2 40.50 45.77 2.04 o -1 9 2 95.49 103.84 3.74 o 0 9 2 1.93 0.52 0.80 o 1 9 2 94.37 97.41 3.92 o -5 10 2 9.42 8.61 0.54 o -4 10 2 18.06 16.83 0.88 o -3 10 2 67.93 67.31 2.38 o -2 10 2 159.01 162.69 6.04 o -1 10 2 140.38 128.15 5.83 o 0 10 2 0.15 1.71 0.61 o 1 10 2 139.62 142.83 5.92 o -4 11 2 6.53 4.77 0.46 o -3 11 2 23.38 21.46 0.86 o -2 11 2 13.52 12.47 0.77 o -1 11 2 15.62 17.24 0.93 o 0 11 2 75.81 78.11 3.51 o 1 11 2 16.02 17.10 0.93 o -3 12 2 19.52 16.68 0.60 o -2 12 2 26.22 22.91 0.84 o -1 12 2 20.07 18.43 0.78 o 0 12 2 8.82 8.85 0.59 o 1 12 2 20.12 17.63 0.76 o 1 0 3 84.61 76.96 1.45 o 2 0 3 49.67 43.39 2.00 o 3 0 3 5600.52 5472.84 167.62 o 4 0 3 517.09 503.50 10.12 o 5 0 3 60.24 58.30 2.55 o 6 0 3 273.00 280.32 9.42 o 7 0 3 8.86 6.52 0.73 o 8 0 3 0.15 -0.21 0.41 o -8 1 3 12.08 14.05 0.71 o -7 1 3 92.40 94.41 4.38 o -6 1 3 333.26 306.96 9.95 o -5 1 3 61.50 55.90 2.41 o -4 1 3 32.22 29.41 1.31 o -3 1 3 1899.96 1871.52 16.47 o -2 1 3 1122.18 944.64 9.35 o -1 1 3 1304.13 1165.95 70.21 o 0 1 3 2391.90 2493.11 234.09 o 1 1 3 1289.63 1129.79 109.71 o 2 1 3 1128.72 991.38 9.94 o 3 1 3 1901.72 1826.03 16.49 o 4 1 3 32.05 32.02 1.44 o 5 1 3 61.43 55.35 2.44 o 6 1 3 333.31 307.99 9.80 o 7 1 3 93.38 77.89 2.89 o 8 1 3 11.97 12.65 0.71 o -8 2 3 21.42 26.72 1.04 o -7 2 3 12.90 14.47 0.87 o -6 2 3 321.10 340.86 9.66 o -5 2 3 195.26 182.42 7.55 o -4 2 3 5.34 2.22 0.39 o -3 2 3 3.07 7.14 0.42 o -2 2 3 667.58 549.91 7.62 o -1 2 3 3183.47 2563.95 84.52 o 0 2 3 1291.97 1337.73 10.92 o 1 2 3 3178.66 2977.15 90.51 o -8 3 3 90.71 99.55 2.66 o -7 3 3 102.54 104.15 4.42 o -6 3 3 92.32 101.50 3.75 o -5 3 3 301.45 301.50 10.18 o -4 3 3 1.59 1.60 0.43 o -3 3 3 209.84 200.92 5.99 o -2 3 3 935.91 888.03 10.95 o -1 3 3 3253.99 2958.72 108.73 o 0 3 3 553.99 569.43 8.10 o 1 3 3 3257.91 3129.12 111.28 o -8 4 3 10.56 11.89 0.61 o -7 4 3 81.25 81.84 3.68 o -6 4 3 134.53 139.32 6.35 o -5 4 3 42.84 42.57 1.95 o -4 4 3 33.61 33.57 1.59 o -3 4 3 232.25 230.84 7.13 o -2 4 3 21.85 22.88 0.89 o -1 4 3 1830.00 1863.43 17.51 o 0 4 3 311.95 263.51 6.45 o 1 4 3 1831.14 1831.02 17.23 o -8 5 3 21.36 23.01 1.11 o -7 5 3 11.01 13.50 0.72 o -6 5 3 312.71 341.32 8.70 o -5 5 3 117.01 116.91 4.16 o -4 5 3 4.45 5.74 0.60 o -3 5 3 165.69 191.36 7.06 o -2 5 3 27.97 30.44 1.29 o -1 5 3 135.39 133.86 5.38 o 0 5 3 618.54 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