#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204901.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_2204901_Fobs loop_ _publ_author_name 'Wang, Shi' 'Wang, Yongli' 'Nie, Qiang' 'Xiang, Aishuang' 'Zhou, Lina' _publ_section_title ; 16\b-Bromo-17\a-hydroxypregn-4-ene-3,20-dione ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1 _journal_page_last o2 _journal_volume 61 _journal_year 2005 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.682 _cell_angle_gamma 90.000 _cell_length_a 22.5646 _cell_length_b 9.3927 _cell_length_c 21.0522 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file is6018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041105F in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 518.46 _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, -z' 'x+1/2, y+1/2, z' '-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 -10 0 27.12 -132.15 189.19 o 6 -10 0 153.26 279.79 217.07 o 8 -10 0 72.82 -95.50 206.74 o 10 -10 0 26.07 -315.15 210.10 o 3 -9 0 52.05 -9.81 155.38 o 5 -9 0 331.26 194.35 190.48 o 7 -9 0 413.59 731.48 235.14 o 9 -9 0 304.79 129.57 204.68 o 11 -9 0 127.55 -208.55 188.16 o 13 -9 0 16.02 -86.21 215.00 o 2 -8 0 433.84 435.17 164.93 o 4 -8 0 537.12 473.63 171.64 o 6 -8 0 725.68 956.29 217.07 o 8 -8 0 487.93 419.42 196.42 o 10 -8 0 288.33 347.67 215.52 o 12 -8 0 1006.75 526.80 237.20 o 14 -8 0 117.72 -28.13 210.62 o 16 -8 0 207.12 210.87 228.17 o 1 -7 0 213.03 249.59 126.47 o 3 -7 0 351.26 434.14 150.48 o 5 -7 0 75.98 164.16 134.99 o 7 -7 0 49.12 117.44 152.54 o 9 -7 0 345.62 370.64 184.80 o 11 -7 0 1905.49 1684.67 274.37 o 13 -7 0 19.10 -173.45 178.61 o 15 -7 0 487.92 445.49 236.68 o 17 -7 0 218.63 33.55 219.91 o 0 -6 0 5108.02 4675.61 352.06 o 2 -6 0 1747.42 1652.66 194.10 o 4 -6 0 193.73 131.38 115.12 o 6 -6 0 678.94 823.62 169.83 o 8 -6 0 941.52 948.29 179.38 o 10 -6 0 125.88 94.73 145.31 o 12 -6 0 202.56 273.34 176.80 o 14 -6 0 107.82 -12.39 180.42 o 16 -6 0 31.14 54.98 202.61 o 18 -6 0 121.54 26.07 219.39 o 20 -6 0 82.22 -250.36 222.75 o 1 -5 0 3722.68 3776.97 192.52 o 3 -5 0 2262.52 2265.41 212.68 o 5 -5 0 2019.28 2081.63 198.48 o 7 -5 0 2667.23 2477.31 242.62 o 9 -5 0 3252.34 3276.20 188.31 o 11 -5 0 975.80 1032.70 112.26 o 13 -5 0 271.18 134.47 161.58 o 15 -5 0 583.07 456.33 209.32 o 17 -5 0 147.73 199.77 197.97 o 19 -5 0 44.81 -87.76 218.62 o 21 -5 0 94.38 -310.50 207.00 o 0 -4 0 34856.08 39820.00 2465.18 o 2 -4 0 1284.99 1126.90 125.70 o 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147.38 o 18 -2 0 417.14 117.95 170.87 o 20 -2 0 106.18 -203.65 185.06 o 22 -2 0 376.63 201.07 225.84 o 1 -1 0 17826.66 17328.80 1168.71 o 3 -1 0 4778.84 5046.00 354.12 o 5 -1 0 19360.00 19340.75 879.12 o 7 -1 0 10169.09 10147.28 469.41 o 9 -1 0 38731.94 40961.97 1812.17 o 11 -1 0 6229.71 6841.00 307.70 o 13 -1 0 9992.30 9524.64 428.81 o 15 -1 0 8222.41 8352.38 391.40 o 17 -1 0 104.91 16.97 79.06 o 19 -1 0 194.20 242.36 175.00 o 21 -1 0 111.90 -10.84 182.74 o 23 -1 0 109.56 223.78 223.52 o 2 0 0 182.94 10.32 37.68 o 4 0 0 268805.53 254983.84 10472.81 o 6 0 0 3233.95 3021.91 144.90 o 8 0 0 2339.14 2090.94 116.42 o 10 0 0 5666.30 6198.33 286.76 o 12 0 0 622.77 588.25 80.28 o 14 0 0 10802.66 11219.37 504.55 o 16 0 0 511.85 727.20 104.92 o 18 0 0 15.92 49.24 83.11 o 20 0 0 692.22 736.91 123.42 o 22 0 0 535.74 618.68 233.85 o 24 0 0 3.89 -259.91 209.84 o 1 1 0 20487.73 20581.47 1170.00 o 3 1 0 5530.82 5688.61 237.51 o 5 1 0 23651.69 22870.19 883.53 o 7 1 0 12304.26 11915.30 474.53 o 9 1 0 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56.00 75.80 o 9 7 0 455.52 551.70 100.56 o 11 7 0 1724.10 1671.90 147.69 o 13 7 0 23.52 97.65 96.24 o 15 7 0 470.17 560.61 204.42 o 17 7 0 202.38 479.05 199.26 o 0 8 0 1737.27 1574.71 244.17 o 2 8 0 424.89 716.76 168.80 o 4 8 0 591.31 746.96 169.06 o 6 8 0 682.79 839.36 165.96 o 8 8 0 421.50 469.03 142.99 o 10 8 0 240.88 275.88 103.34 o 12 8 0 1138.08 1358.93 227.13 o 14 8 0 137.36 205.45 192.81 o 16 8 0 234.96 281.59 179.38 o 1 9 0 281.88 339.91 146.01 o 3 9 0 61.61 -172.16 149.96 o 5 9 0 288.14 259.40 156.93 o 7 9 0 287.87 337.33 114.93 o 9 9 0 348.88 463.19 176.03 o 11 9 0 119.75 76.40 189.19 o 13 9 0 32.02 -38.20 175.00 o 0 10 0 139.48 532.73 243.65 o 2 10 0 35.35 -60.31 163.08 o 4 10 0 37.67 95.50 179.64 o 6 10 0 131.79 165.95 127.85 o 8 10 0 100.26 114.02 122.08 o 10 10 0 30.06 52.91 193.84 o 1 11 0 154.38 418.40 209.71 o 3 11 0 8.05 -242.34 181.85 o -10 -10 1 123.89 -193.06 200.29 o -8 -10 1 290.23 338.38 234.10 o -6 -10 1 552.08 684.24 241.85 o -4 -10 1 125.08 121.83 195.90 o 4 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