#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104115.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_2104115_Fobs loop_ _publ_author_name 'Rychlewska, Urszula' 'War\.zajtis, Beata' 'Joachimiak, Roman' 'Paryzek, Zdzis\/law' _publ_section_title ; Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 383 _journal_page_last 392 _journal_volume 64 _journal_year 2008 _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 106.280 _cell_angle_gamma 90.000 _cell_length_a 31.7310 _cell_length_b 7.7270 _cell_length_c 11.0170 _exptl_crystal_F_000 996.00 _reflns_d_resolution_high 0.8451 _[local]_cod_data_source_file bk50736sup5.hkl _[local]_cod_data_source_block 6 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6' _shelx_refln_list_code 4 _shelx_F_calc_maximum 305.94 _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 0 0 2227.69 2745.53 62.43 o 6 0 0 6619.52 7315.62 136.36 o 8 0 0 580.14 677.88 23.94 o 10 0 0 61.64 -5.95 93.03 o 12 0 0 1918.02 1854.57 37.12 o 14 0 0 379.79 351.89 28.94 o 16 0 0 14.61 -89.46 118.45 o 18 0 0 12.12 66.88 130.74 o 20 0 0 130.36 63.18 149.63 o 22 0 0 0.68 -91.54 155.87 o 24 0 0 93.92 124.11 184.42 o 26 0 0 235.65 -134.96 202.40 o 28 0 0 22.60 -92.70 201.95 o 30 0 0 16.85 111.41 208.99 o 32 0 0 2.49 -19.72 195.22 o 34 0 0 48.65 19.18 39.97 o 36 0 0 59.25 26.06 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