#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214088.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_2214088_Fobs loop_ _publ_author_name 'K\"oppen, Robert' 'Emmerling, Franziska' 'Kohl, Anka' 'Becker, Roland' _publ_section_title ; \d-Hexabromocyclododecane ; _journal_coeditor_code BT2387 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3105 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 116.807 _cell_angle_beta 96.310 _cell_angle_gamma 104.703 _cell_length_a 9.2183 _cell_length_b 10.6640 _cell_length_c 10.8066 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file bt2387Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fe088m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.38 _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 1576.79 1557.39 115.17 o 2 0 0 4759.56 4762.47 111.99 o 3 0 0 502.39 577.35 66.74 o 4 0 0 2466.55 2661.35 127.51 o 5 0 0 813.48 1045.04 111.62 o 6 0 0 217.39 222.06 90.49 o 7 0 0 10903.92 12239.59 326.99 o 8 0 0 159.49 265.06 117.38 o 9 0 0 76.74 -75.86 175.36 o 10 0 0 185.15 91.80 227.03 o 11 0 0 29.83 127.53 267.71 o -11 1 0 3.75 90.15 243.52 o -10 1 0 669.14 637.67 258.92 o -9 1 0 220.46 102.80 178.66 o -8 1 0 288.51 299.59 172.61 o -7 1 0 8.03 -27.49 124.24 o -6 1 0 265.33 298.53 84.51 o -5 1 0 7088.69 7734.66 404.32 o -4 1 0 3717.04 3816.17 307.29 o -3 1 0 121.94 188.37 39.21 o -2 1 0 15360.26 17658.15 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