#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016364.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_2016364_Fobs loop_ _publ_author_name 'Vuoti, Sauli' 'Haukka, Matti' 'Pursiainen, Jouni' _publ_section_title ; Two isomers of Pd~2~(S~2~NC~7~H~4~)~4~ ; _journal_coeditor_code TR3019 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m601 _journal_page_last m603 _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 77.129 _cell_angle_beta 86.933 _cell_angle_gamma 72.384 _cell_length_a 7.4255 _cell_length_b 10.1954 _cell_length_c 11.1581 _exptl_crystal_F_000 474.00 _reflns_d_resolution_high 0.8006 _[local]_cod_data_source_file tr3019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sv3bd in P-1 (SIR2002, orange block)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.12 _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 2 0 0 5435.71 6499.13 93.12 o 3 0 0 336.71 292.01 7.64 o 4 0 0 104.27 43.53 4.30 o 5 0 0 258.46 316.07 16.44 o 6 0 0 2171.67 2232.19 39.31 o 7 0 0 2446.49 2156.70 100.52 o 8 0 0 30.31 -4.25 27.22 o -8 1 0 139.71 114.39 14.76 o -7 1 0 550.52 573.73 37.22 o -6 1 0 1840.06 1794.75 54.78 o -5 1 0 37.36 78.97 23.40 o -4 1 0 5560.68 5802.81 79.44 o -3 1 0 2981.37 3085.73 72.79 o -2 1 0 731.35 466.94 19.59 o -1 1 0 5051.07 3668.40 71.52 o 2 1 0 5154.61 4222.12 106.10 o 3 1 0 1634.77 1569.45 35.41 o 4 1 0 172.91 196.64 11.04 o 5 1 0 32.87 11.09 7.38 o 6 1 0 2050.04 1965.89 50.85 o 7 1 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