#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200098.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_2200098_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\a-Chloro-3\b,11\b-dihydroxy-5\a-androstan-17-one ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o166 _journal_page_last o167 _journal_volume 57 _journal_year 2001 _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 105.482 _cell_angle_gamma 90.000 _cell_length_a 8.3450 _cell_length_b 8.5536 _cell_length_c 12.6875 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8250 _[local]_cod_data_source_file bt6006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hec23 in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.74 _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 1 -1 0 3729.55 3364.31 373.28 o 2 -1 0 108.68 84.77 2.57 o 3 -1 0 402.20 351.58 6.66 o 4 -1 0 4.50 3.61 0.34 o 5 -1 0 384.12 356.23 9.37 o 6 -1 0 8.37 9.37 0.61 o 7 -1 0 63.25 59.07 2.40 o 8 -1 0 160.48 159.03 4.94 o 9 -1 0 11.49 9.65 0.52 o 1 0 0 575.06 524.33 9.25 o 2 0 0 826.77 745.35 7.48 o 3 0 0 386.00 380.85 6.58 o 4 0 0 54.39 50.70 1.89 o 5 0 0 0.64 1.10 0.31 o 6 0 0 57.07 58.93 2.44 o 7 0 0 2.96 3.55 0.53 o 8 0 0 2.00 2.20 0.44 o 9 0 0 9.02 10.35 0.52 o 1 1 0 4072.48 4077.72 294.41 o 2 1 0 101.17 89.37 2.61 o 3 1 0 480.55 491.93 7.69 o 4 1 0 1.84 1.53 0.27 o 5 1 0 364.62 358.56 9.23 o 6 1 0 3.00 4.14 0.44 o 7 1 0 74.65 70.78 2.69 o 8 1 0 151.66 161.61 4.92 o 9 1 0 9.86 8.79 0.50 o 0 2 0 4088.20 4284.34 122.40 o 1 2 0 43.05 42.70 2.75 o 2 2 0 1141.43 1135.69 11.14 o 3 2 0 381.63 438.50 7.76 o 4 2 0 150.36 179.03 5.84 o 5 2 0 51.48 52.07 2.14 o 6 2 0 49.91 57.55 2.21 o 7 2 0 91.72 89.75 3.03 o 8 2 0 3.13 3.06 0.45 o 9 2 0 18.70 16.12 0.59 o 1 3 0 693.22 648.51 7.67 o 2 3 0 1011.28 1122.86 12.93 o 3 3 0 394.90 440.81 8.73 o 4 3 0 58.47 61.43 2.24 o 5 3 0 186.98 193.24 7.46 o 6 3 0 119.74 118.11 5.67 o 7 3 0 9.90 11.61 0.66 o 8 3 0 20.95 22.14 1.00 o 9 3 0 3.65 3.45 0.32 o 0 4 0 579.07 544.59 9.93 o 1 4 0 144.24 142.26 7.09 o 2 4 0 376.19 380.36 8.58 o 3 4 0 40.78 46.05 1.83 o 4 4 0 172.02 175.15 6.96 o 5 4 0 5.50 3.59 0.49 o 6 4 0 142.10 135.57 5.79 o 7 4 0 55.63 59.61 2.04 o 8 4 0 8.08 9.98 0.54 o 1 5 0 235.83 233.47 5.74 o 2 5 0 16.79 14.84 0.70 o 3 5 0 42.05 33.95 1.46 o 4 5 0 7.76 6.52 0.57 o 5 5 0 225.08 207.41 7.72 o 6 5 0 147.34 139.32 5.25 o 7 5 0 5.42 5.74 0.51 o 8 5 0 32.62 35.61 1.41 o 0 6 0 536.33 513.46 13.27 o 1 6 0 26.57 27.95 0.92 o 2 6 0 65.15 70.14 2.85 o 3 6 0 39.80 36.92 1.76 o 4 6 0 38.15 40.23 1.72 o 5 6 0 85.06 87.62 4.32 o 6 6 0 1.47 1.23 0.39 o 7 6 0 19.17 18.85 0.75 o 1 7 0 65.24 69.28 2.42 o 2 7 0 106.12 105.37 3.84 o 3 7 0 119.17 119.56 5.59 o 4 7 0 14.28 15.81 0.83 o 5 7 0 6.02 7.80 0.57 o 6 7 0 11.75 11.99 0.56 o 7 7 0 2.72 2.67 0.24 o 0 8 0 96.41 95.49 3.34 o 1 8 0 6.15 4.95 0.45 o 2 8 0 118.29 109.45 4.87 o 3 8 0 13.67 14.08 0.79 o 4 8 0 23.26 22.04 0.88 o 5 8 0 10.13 10.15 0.53 o 6 8 0 23.90 22.30 0.97 o 1 9 0 40.91 40.45 1.06 o 2 9 0 51.20 50.86 2.50 o 3 9 0 33.21 32.63 1.17 o 4 9 0 2.92 3.24 0.32 o 0 10 0 14.45 14.62 0.61 o 1 10 0 6.54 7.08 0.29 o 2 10 0 1.68 1.90 0.35 o -9 -1 1 4.91 4.22 0.39 o -8 -1 1 57.29 57.65 2.07 o -7 -1 1 5.88 5.51 0.54 o -6 -1 1 94.40 91.89 3.44 o -5 -1 1 27.65 25.89 1.26 o -4 -1 1 561.34 475.16 9.14 o -3 -1 1 497.80 431.33 7.31 o -2 -1 1 1792.32 1644.55 12.51 o -1 -1 1 4494.67 4224.57 73.96 o 0 -1 1 2773.68 2474.13 301.79 o 1 -1 1 403.94 353.38 17.92 o 2 -1 1 228.47 191.32 4.11 o 3 -1 1 3261.81 3099.36 22.67 o 4 -1 1 11.51 13.13 0.64 o 5 -1 1 153.15 135.18 5.91 o 6 -1 1 252.63 246.22 8.67 o 7 -1 1 45.52 47.15 1.90 o 8 -1 1 5.65 7.35 0.53 o 9 -1 1 20.96 24.59 0.85 o -9 0 1 19.26 21.22 0.90 o -8 0 1 102.86 102.40 4.31 o -7 0 1 791.77 750.63 14.20 o -6 0 1 166.41 169.17 7.31 o -5 0 1 203.28 197.80 6.74 o -4 0 1 266.62 260.15 6.52 o -3 0 1 111.03 102.03 3.38 o -2 0 1 177.22 149.66 3.24 o -1 0 1 473.58 465.07 3.08 o 0 0 1 0.62 1.97 0.47 o 1 0 1 19.15 18.60 1.46 o 2 0 1 3516.33 3283.80 104.36 o 3 0 1 265.86 220.39 5.24 o 4 0 1 475.53 403.58 8.62 o 5 0 1 43.48 43.11 1.86 o 6 0 1 92.84 77.68 3.02 o 7 0 1 465.30 452.75 10.30 o 8 0 1 126.74 129.76 4.20 o 9 0 1 5.92 6.62 0.42 o -9 1 1 7.54 6.59 0.46 o -8 1 1 67.94 72.41 3.50 o -7 1 1 8.44 10.34 0.68 o -6 1 1 106.09 105.71 3.88 o -5 1 1 29.19 30.75 1.46 o -4 1 1 552.42 514.83 9.32 o -3 1 1 491.39 460.61 7.36 o -2 1 1 1643.58 1690.31 12.18 o -1 1 1 4486.65 4772.65 335.95 o 0 1 1 2924.73 2722.52 362.33 o 1 1 1 411.16 399.69 25.68 o 2 1 1 242.69 213.29 4.31 o 3 1 1 3320.18 3305.63 130.48 o 4 1 1 9.75 13.32 0.57 o 5 1 1 166.17 160.51 6.30 o 6 1 1 268.36 274.72 8.78 o 7 1 1 52.97 55.60 2.10 o 8 1 1 5.68 6.42 0.55 o 9 1 1 19.03 21.97 0.77 o -9 2 1 29.82 30.53 1.48 o -8 2 1 5.69 6.62 0.53 o -7 2 1 59.03 62.74 2.49 o -6 2 1 100.60 97.77 3.62 o -5 2 1 547.11 561.79 11.76 o -4 2 1 161.06 162.21 5.40 o -3 2 1 159.94 143.83 4.32 o -2 2 1 127.57 119.67 3.45 o -1 2 1 32.32 33.75 0.97 o 0 2 1 61.72 60.39 2.30 o 1 2 1 642.22 577.20 25.16 o 2 2 1 813.36 797.93 9.62 o 3 2 1 1067.90 1175.11 13.67 o 4 2 1 606.07 648.88 11.58 o 5 2 1 50.68 48.31 1.90 o 6 2 1 166.59 159.98 6.83 o 7 2 1 9.98 9.27 0.68 o 8 2 1 70.50 75.24 3.05 o 9 2 1 7.88 8.19 0.42 o -9 3 1 17.70 17.55 0.67 o -8 3 1 25.22 26.92 1.09 o -7 3 1 41.91 45.31 1.87 o -6 3 1 180.54 175.68 7.08 o -5 3 1 287.31 297.73 9.26 o -4 3 1 957.94 970.60 14.76 o -3 3 1 181.44 203.16 5.89 o -2 3 1 129.49 133.11 4.28 o -1 3 1 71.89 70.04 2.10 o 0 3 1 490.61 436.85 6.89 o 1 3 1 12.27 12.77 0.42 o 2 3 1 2844.66 3338.51 24.38 o 3 3 1 586.57 597.81 10.64 o 4 3 1 138.15 136.53 5.61 o 5 3 1 38.49 37.21 1.54 o 6 3 1 4.24 5.05 0.54 o 7 3 1 116.20 117.48 4.72 o 8 3 1 0.29 1.16 0.32 o 9 3 1 15.04 15.57 0.56 o -9 4 1 10.69 10.16 0.41 o -8 4 1 11.06 10.73 0.59 o -7 4 1 11.39 11.29 0.65 o -6 4 1 236.38 241.72 7.61 o -5 4 1 284.66 289.75 9.42 o -4 4 1 8.39 9.59 0.56 o -3 4 1 259.25 242.90 7.30 o -2 4 1 41.62 40.10 1.77 o -1 4 1 296.77 281.07 5.10 o 0 4 1 35.87 37.95 2.23 o 1 4 1 231.33 217.57 8.34 o 2 4 1 176.32 180.10 6.03 o 3 4 1 138.35 152.00 6.04 o 4 4 1 205.12 210.20 7.75 o 5 4 1 31.40 33.47 1.42 o 6 4 1 109.27 121.25 5.15 o 7 4 1 9.11 11.17 0.63 o 8 4 1 41.67 43.56 1.79 o -8 5 1 8.90 8.35 0.45 o -7 5 1 0.51 0.27 0.38 o -6 5 1 211.77 188.88 6.29 o -5 5 1 18.21 19.49 0.85 o -4 5 1 429.82 431.39 11.49 o -3 5 1 17.01 14.58 0.70 o -2 5 1 164.31 177.60 6.94 o -1 5 1 50.39 51.89 1.40 o 0 5 1 179.92 168.28 4.54 o 1 5 1 62.74 60.59 2.96 o 2 5 1 104.40 107.04 5.31 o 3 5 1 31.32 32.81 1.45 o 4 5 1 37.53 34.82 1.46 o 5 5 1 65.74 55.15 2.11 o 6 5 1 18.66 18.69 0.88 o 7 5 1 50.84 56.03 2.39 o 8 5 1 0.31 0.58 0.22 o -8 6 1 6.07 5.45 0.32 o -7 6 1 34.33 35.35 1.21 o -6 6 1 10.07 11.54 0.67 o -5 6 1 152.78 159.68 6.01 o -4 6 1 35.39 40.05 1.86 o -3 6 1 368.56 360.90 10.69 o -2 6 1 188.29 196.71 8.20 o -1 6 1 27.78 21.96 1.35 o 0 6 1 6.51 5.64 0.80 o 1 6 1 86.91 79.01 2.53 o 2 6 1 37.08 37.08 1.70 o 3 6 1 22.21 20.49 1.00 o 4 6 1 248.56 267.50 8.22 o 5 6 1 73.43 66.64 2.46 o 6 6 1 29.97 30.47 1.22 o 7 6 1 2.27 2.48 0.32 o -7 7 1 9.46 9.73 0.41 o -6 7 1 2.16 2.40 0.38 o -5 7 1 33.35 36.73 1.46 o -4 7 1 50.85 49.01 1.95 o -3 7 1 1.00 0.63 0.47 o -2 7 1 73.01 72.93 3.02 o -1 7 1 4.86 5.17 0.42 o 0 7 1 17.70 16.97 0.63 o 1 7 1 169.48 163.25 5.11 o 2 7 1 11.76 10.68 0.76 o 3 7 1 135.76 152.09 5.90 o 4 7 1 4.96 4.23 0.52 o 5 7 1 95.11 89.92 3.52 o 6 7 1 14.84 14.89 0.67 o -6 8 1 19.78 22.42 1.00 o -5 8 1 64.41 65.17 2.45 o -4 8 1 0.81 0.79 0.34 o -3 8 1 107.85 114.49 4.38 o -2 8 1 10.71 11.39 0.78 o -1 8 1 35.44 35.94 1.08 o 0 8 1 69.93 68.73 4.33 o 1 8 1 240.56 241.42 5.21 o 2 8 1 3.20 3.55 0.48 o 3 8 1 8.85 7.65 0.60 o 4 8 1 2.73 2.02 0.40 o 5 8 1 9.90 10.61 0.51 o -4 9 1 13.51 13.70 0.57 o -3 9 1 24.56 23.23 0.90 o -2 9 1 72.60 67.33 2.92 o -1 9 1 2.67 2.19 0.40 o 0 9 1 17.78 16.28 0.56 o 1 9 1 0.26 0.51 0.66 o 2 9 1 92.74 95.15 3.08 o 3 9 1 46.59 45.94 1.90 o 4 9 1 5.72 6.56 0.39 o -2 10 1 4.28 3.81 0.53 o -1 10 1 12.98 11.95 0.39 o 0 10 1 1.87 1.98 0.20 o 1 10 1 1.00 1.08 0.17 o 2 10 1 17.63 16.43 0.57 o -9 -1 2 25.30 26.10 1.05 o -8 -1 2 54.83 51.73 1.98 o -7 -1 2 88.42 81.17 3.14 o -6 -1 2 13.29 12.04 0.67 o -5 -1 2 85.08 74.34 2.83 o -4 -1 2 58.48 43.03 1.74 o -3 -1 2 572.54 523.96 8.23 o -2 -1 2 1741.46 1704.23 13.34 o -1 -1 2 5431.14 5245.87 505.16 o 0 -1 2 1847.58 1702.49 125.20 o 1 -1 2 1200.67 1124.18 110.84 o 2 -1 2 814.14 709.58 8.82 o 3 -1 2 680.74 654.32 10.01 o 4 -1 2 174.49 139.74 5.31 o 5 -1 2 190.62 176.32 7.14 o 6 -1 2 129.19 121.97 5.94 o 7 -1 2 15.28 16.23 0.84 o 8 -1 2 40.82 41.66 1.51 o 9 -1 2 5.87 5.61 0.35 o -10 0 2 1.32 1.63 0.20 o -9 0 2 2.68 2.56 0.36 o -8 0 2 350.08 346.66 8.01 o -7 0 2 45.58 47.91 2.00 o -6 0 2 46.41 41.90 1.90 o -5 0 2 192.89 166.40 6.10 o -4 0 2 790.59 736.95 11.15 o -3 0 2 1117.71 1039.37 11.34 o -2 0 2 324.24 322.24 5.06 o -1 0 2 2777.29 2709.97 58.35 o 0 0 2 6043.57 5833.04 461.70 o 1 0 2 6.20 4.22 0.14 o 2 0 2 2198.97 2106.92 15.63 o 3 0 2 880.26 847.90 11.25 o 4 0 2 8.61 7.82 0.45 o 5 0 2 242.38 251.61 8.11 o 6 0 2 49.43 55.01 2.38 o 7 0 2 3.58 4.45 0.52 o 8 0 2 42.72 38.21 1.47 o 9 0 2 13.01 13.18 0.53 o -9 1 2 29.46 30.41 1.08 o -8 1 2 54.79 51.75 1.96 o -7 1 2 97.81 88.39 3.28 o -6 1 2 15.72 17.04 0.80 o -5 1 2 91.48 91.63 4.52 o -4 1 2 74.19 59.97 2.20 o -3 1 2 585.77 561.71 8.25 o -2 1 2 1669.88 1687.11 12.83 o -1 1 2 5657.46 6051.56 329.51 o 0 1 2 1725.73 1722.03 95.96 o 1 1 2 1161.21 1128.98 49.96 o 2 1 2 747.08 711.34 8.80 o 3 1 2 702.03 754.19 10.72 o 4 1 2 176.21 144.29 5.53 o 5 1 2 187.79 187.32 7.13 o 6 1 2 112.04 114.87 5.73 o 7 1 2 18.59 17.82 0.87 o 8 1 2 45.34 49.50 2.39 o 9 1 2 5.09 5.00 0.32 o -9 2 2 1.89 2.43 0.33 o -8 2 2 40.62 40.78 1.64 o -7 2 2 7.97 7.68 0.65 o -6 2 2 128.07 125.74 6.21 o -5 2 2 96.60 101.08 4.95 o -4 2 2 19.83 21.44 0.93 o -3 2 2 280.78 273.73 6.14 o -2 2 2 76.41 67.92 2.69 o -1 2 2 3035.45 2926.79 240.04 o 0 2 2 467.53 447.83 45.42 o 1 2 2 604.78 602.80 36.27 o 2 2 2 1006.78 1078.27 12.07 o 3 2 2 1699.71 1827.25 18.45 o 4 2 2 188.87 220.03 6.96 o 5 2 2 361.06 362.09 10.30 o 6 2 2 20.13 22.67 0.99 o 7 2 2 20.79 21.64 0.90 o 8 2 2 3.02 2.73 0.39 o 9 2 2 0.92 0.71 0.21 o -9 3 2 61.86 58.27 1.97 o -8 3 2 3.54 3.38 0.49 o -7 3 2 9.64 10.95 0.70 o -6 3 2 28.98 29.91 1.31 o -5 3 2 549.69 538.86 12.36 o -4 3 2 35.25 34.86 1.50 o -3 3 2 46.18 41.42 1.59 o -2 3 2 630.98 629.60 9.47 o -1 3 2 188.36 168.59 14.93 o 0 3 2 863.98 849.73 89.88 o 1 3 2 401.68 399.33 30.42 o 2 3 2 2066.67 2432.66 21.18 o 3 3 2 541.41 565.45 10.85 o 4 3 2 141.09 133.78 5.98 o 5 3 2 3.22 3.79 0.47 o 6 3 2 2.55 1.08 0.43 o 7 3 2 15.68 16.25 0.81 o 8 3 2 36.37 41.16 1.90 o -9 4 2 10.06 9.04 0.41 o -8 4 2 95.74 102.12 3.18 o -7 4 2 38.21 43.19 1.70 o -6 4 2 104.10 116.97 5.53 o -5 4 2 33.54 35.10 1.50 o -4 4 2 101.89 92.35 3.26 o -3 4 2 209.67 193.85 6.62 o -2 4 2 88.03 83.94 4.16 o -1 4 2 965.08 973.24 66.29 o 0 4 2 204.69 215.81 6.05 o 1 4 2 39.84 42.82 1.27 o 2 4 2 515.69 545.14 10.92 o 3 4 2 247.37 248.89 7.97 o 4 4 2 8.16 7.92 0.60 o 5 4 2 76.63 83.06 3.17 o 6 4 2 12.95 10.68 0.71 o 7 4 2 20.12 20.48 0.89 o 8 4 2 3.35 4.86 0.36 o -8 5 2 4.32 4.99 0.40 o -7 5 2 7.06 7.54 0.56 o -6 5 2 80.03 77.88 2.80 o -5 5 2 33.74 30.69 1.45 o -4 5 2 85.92 82.82 3.15 o -3 5 2 530.46 529.79 12.48 o -2 5 2 332.02 338.65 9.60 o -1 5 2 2.85 3.84 0.57 o 0 5 2 506.03 485.70 15.10 o 1 5 2 50.71 51.86 4.37 o 2 5 2 662.57 679.62 14.09 o 3 5 2 85.53 87.55 3.35 o 4 5 2 167.85 165.06 6.89 o 5 5 2 31.22 24.90 1.15 o 6 5 2 12.74 11.70 0.69 o 7 5 2 3.11 3.52 0.39 o 8 5 2 18.12 19.68 0.85 o -8 6 2 38.83 37.92 1.25 o -7 6 2 6.05 6.33 0.48 o -6 6 2 16.90 17.81 0.81 o -5 6 2 8.29 12.24 0.75 o -4 6 2 123.61 123.16 5.87 o -3 6 2 769.44 765.75 15.71 o -2 6 2 20.48 24.28 1.06 o -1 6 2 58.34 53.44 1.71 o 0 6 2 55.09 48.90 1.50 o 1 6 2 47.41 45.19 3.07 o 2 6 2 33.17 30.44 1.35 o 3 6 2 150.45 154.77 6.70 o 4 6 2 86.29 87.37 3.13 o 5 6 2 117.68 126.30 4.87 o 6 6 2 3.41 3.04 0.41 o 7 6 2 12.81 11.11 0.47 o -7 7 2 14.13 13.15 0.54 o -6 7 2 10.39 10.29 0.56 o -5 7 2 28.95 28.94 1.24 o -4 7 2 4.74 5.57 0.58 o -3 7 2 75.79 77.56 3.13 o -2 7 2 314.06 289.97 9.41 o -1 7 2 73.94 70.52 1.99 o 0 7 2 116.50 111.02 2.83 o 1 7 2 45.05 40.31 1.85 o 2 7 2 28.49 27.33 1.25 o 3 7 2 1.03 2.36 0.46 o 4 7 2 21.97 25.08 1.14 o 5 7 2 22.03 21.75 0.89 o 6 7 2 8.53 7.79 0.46 o -6 8 2 19.03 21.52 0.72 o -5 8 2 2.76 3.08 0.38 o -4 8 2 29.34 29.17 1.13 o -3 8 2 12.50 13.40 0.75 o -2 8 2 50.54 49.74 2.05 o -1 8 2 34.37 36.45 1.07 o 0 8 2 40.96 41.07 1.29 o 1 8 2 3.99 3.87 0.40 o 2 8 2 55.11 57.11 2.19 o 3 8 2 43.04 41.59 1.63 o 4 8 2 17.60 16.90 0.76 o 5 8 2 2.76 2.94 0.29 o -4 9 2 4.56 5.25 0.40 o -3 9 2 42.28 41.39 1.96 o -2 9 2 33.17 29.92 1.26 o -1 9 2 0.12 0.12 0.23 o 0 9 2 42.10 39.24 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