#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:30:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180786 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011763.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_2011763_Fobs loop_ _publ_author_name 'Ding, Li' 'Wagner, Matthias' 'Bolte, Michael' _publ_section_title ; Pseudopolymorphism of [2,5-bis(2-pyridyl)pyrazine]ferrocenyl(methyl)boron hexafluorophosphate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 162 _journal_page_last 164 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.760 _cell_angle_beta 102.390 _cell_angle_gamma 105.370 _cell_length_a 9.4350 _cell_length_b 10.5620 _cell_length_c 14.6980 _exptl_crystal_F_000 642.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file gg1027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa6 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.93 _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 29.00 24.58 4.46 o 2 0 0 5736.09 5033.05 220.97 o 3 0 0 960.64 864.51 175.24 o 4 0 0 277.66 300.42 35.28 o 5 0 0 1939.60 1484.66 307.97 o 6 0 0 673.25 509.26 101.24 o 7 0 0 7.98 -10.93 16.82 o 8 0 0 160.59 199.87 23.34 o 9 0 0 13.49 -12.17 19.10 o 10 0 0 19.19 17.03 25.56 o -10 1 0 155.00 135.37 25.52 o -9 1 0 242.43 300.80 28.12 o -8 1 0 294.74 288.72 26.38 o -7 1 0 970.83 938.33 49.12 o -6 1 0 269.95 170.59 54.77 o -5 1 0 148.85 74.31 9.54 o -4 1 0 23.05 54.88 9.29 o -3 1 0 175.36 82.20 33.82 o -2 1 0 3463.90 3377.04 183.14 o -1 1 0 243.15 256.15 12.39 o 0 1 0 2924.94 3086.81 86.61 o 1 1 0 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