#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206879.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_2206879_Fobs loop_ _publ_author_name 'Wieczorek, Wanda' 'Trzesowska, Agata' 'Kruszynski, Rafal' _publ_section_title ; 4-Phenyl-14,18-dithia-4-phosphatricyclo[18.4.0.0^7,12^]tetracosa-2,5-dien-4-one benzene hemisolvate ; _journal_coeditor_code BT6735 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3304 _journal_page_last o3306 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.920 _cell_angle_beta 91.520 _cell_angle_gamma 100.830 _cell_length_a 5.4920 _cell_length_b 14.0980 _cell_length_c 18.0560 _exptl_crystal_F_000 530.00 _reflns_d_resolution_high 0.7983 _[local]_cod_data_source_file bt6735Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KK in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 135.92 _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 1508.77 1034.78 7.55 o 2 0 0 386.32 361.12 2.07 o 3 0 0 497.44 473.10 3.19 o 4 0 0 22.23 23.61 0.67 o 5 0 0 87.92 93.06 2.11 o 6 0 0 6.14 4.96 0.35 o -6 1 0 35.23 31.17 0.96 o -5 1 0 277.81 280.75 3.45 o -4 1 0 357.09 327.81 3.27 o -3 1 0 23.59 25.04 0.67 o -2 1 0 590.88 604.69 2.57 o -1 1 0 5984.13 6142.38 17.07 o 0 1 0 3.50 24.96 13.92 o 1 1 0 786.62 758.52 6.47 o 2 1 0 442.50 411.18 2.21 o 3 1 0 537.20 485.74 3.14 o 4 1 0 2.03 1.76 0.33 o 5 1 0 114.61 101.61 2.12 o 6 1 0 43.91 33.84 0.91 o -6 2 0 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17.43 0.55 o 2 15 0 25.23 18.89 0.53 o -3 16 0 6.68 4.82 0.29 o -2 16 0 9.87 9.28 0.37 o -1 16 0 4.07 4.66 0.32 o 0 16 0 11.96 13.76 0.90 o 1 16 0 24.51 18.67 0.51 o -2 17 0 0.01 0.01 0.26 o -1 17 0 15.21 9.92 0.42 o 0 -17 1 1.12 -0.18 0.21 o 1 -17 1 10.40 7.61 0.36 o 2 -17 1 34.33 18.76 0.56 o -1 -16 1 0.39 0.40 0.19 o 0 -16 1 6.83 7.37 0.93 o 1 -16 1 0.06 0.51 0.23 o 2 -16 1 18.36 22.05 0.65 o 3 -16 1 0.17 0.55 0.21 o -2 -15 1 5.81 5.15 0.26 o -1 -15 1 0.34 0.32 0.24 o 0 -15 1 21.49 25.13 1.72 o 1 -15 1 29.41 34.18 1.03 o 2 -15 1 2.02 2.29 0.31 o 3 -15 1 41.33 43.59 1.23 o 4 -15 1 13.41 11.00 0.36 o -2 -14 1 5.34 5.65 0.33 o -1 -14 1 26.38 31.10 0.94 o 0 -14 1 12.45 14.56 0.36 o 1 -14 1 19.42 21.39 0.64 o 2 -14 1 29.00 32.42 0.91 o 3 -14 1 45.62 48.33 1.35 o 4 -14 1 20.17 22.63 0.66 o 5 -14 1 20.34 13.44 0.40 o -3 -13 1 0.02 0.17 0.20 o -2 -13 1 0.21 0.03 0.46 o -1 -13 1 36.61 38.42 1.10 o 0 -13 1 15.05 15.52 0.63 o 1 -13 1 61.43 66.13 1.64 o 2 -13 1 80.62 78.54 1.83 o 3 -13 1 4.93 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