#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204413.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_2204413_Fobs loop_ _publ_author_name 'Shi, Daqing' 'Shi, Chunling' 'Wang, Xiangshan' 'Rong, Liangce' 'Hu, Hongwen' _publ_section_title ; 2,9b-trans-3,9b-cis-2,3-Bis(4-bromophenyl)-2,3,3a,4,5,9b,1',2',3',4'-decahydro-1H-benzo[e]indene-1-spiro-2'-naphthalene-1',9b-diol acetone solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1859 _journal_page_last o1861 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.870 _cell_angle_beta 67.730 _cell_angle_gamma 81.020 _cell_length_a 11.4270 _cell_length_b 12.0430 _cell_length_c 12.9920 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file wn6283Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y1541 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.49 _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' 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 0 0 1671.15 1688.81 12.80 o 2 0 0 4914.15 4977.07 29.71 o 3 0 0 2073.22 2124.63 27.05 o 4 0 0 883.04 931.40 26.90 o 5 0 0 385.42 365.93 27.53 o 6 0 0 65.72 63.36 30.72 o 7 0 0 153.71 236.44 39.41 o 8 0 0 330.19 335.66 45.11 o 9 0 0 228.69 173.31 51.39 o 10 0 0 4.53 -1.54 55.06 o 11 0 0 133.17 131.57 63.21 o 12 0 0 107.73 99.15 71.12 o -12 1 0 0.46 -4.07 72.33 o -11 1 0 139.78 161.44 66.59 o -10 1 0 470.06 582.78 62.25 o -9 1 0 2562.28 2577.40 70.78 o -8 1 0 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687.16 662.88 52.91 o 5 8 0 547.67 591.74 55.43 o 6 8 0 2012.37 2045.12 72.56 o 7 8 0 547.45 618.79 63.49 o 8 8 0 164.22 200.01 62.68 o 9 8 0 0.06 1.77 67.57 o 10 8 0 21.88 -34.71 75.48 o 11 8 0 49.16 73.64 83.86 o -9 9 0 8.30 8.60 83.93 o -8 9 0 54.88 81.55 80.71 o -7 9 0 14.64 -16.36 74.25 o -6 9 0 14.86 29.64 67.88 o -5 9 0 272.18 316.45 66.38 o -4 9 0 31.06 20.20 58.44 o -3 9 0 2782.45 2813.42 81.17 o -2 9 0 106.76 209.75 56.76 o -1 9 0 1065.85 1367.15 64.35 o 0 9 0 784.99 875.52 43.13 o 1 9 0 149.38 104.62 53.54 o 2 9 0 112.84 103.07 53.84 o 3 9 0 99.11 118.28 52.92 o 4 9 0 45.91 78.94 55.68 o 5 9 0 295.52 333.07 59.24 o 6 9 0 82.34 181.32 71.58 o 7 9 0 323.03 381.63 69.07 o 8 9 0 0.92 -40.47 68.03 o 9 9 0 167.18 171.36 74.27 o 10 9 0 216.40 271.76 83.03 o -8 10 0 61.13 38.09 85.70 o -7 10 0 234.00 286.68 83.65 o -6 10 0 94.80 117.50 73.11 o -5 10 0 290.58 294.40 71.91 o -4 10 0 120.61 121.66 65.44 o -3 10 0 20.33 61.66 59.67 o -2 10 0 122.20 155.61 62.98 o -1 10 0 143.07 124.28 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