#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103958.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_2103958_Fobs loop_ _publ_author_name 'Palacios, El\'ias' 'Burriel, Ram\'on' 'Ferloni, Paolo' _publ_section_title ; The phases of [(CH~3~)~4~N](ClO~4~) at low temperature ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 625 _journal_page_last 633 _journal_volume 59 _journal_year 2003 _space_group_IT_number 129 _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.2376 _cell_length_b 8.2376 _cell_length_c 5.8256 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.7012 _[local]_cod_data_source_file bs0018IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' TMAClO4 210K in P4/nmm' _shelx_refln_list_code 3 _shelx_F_calc_maximum 71.71 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 1 0 26.1202 0.2197 -24.5169 0.0000 0 2 0 70.2670 5.0372 -71.7132 0.0000 2 2 0 30.1404 0.2573 28.3019 0.0000 1 3 0 20.4919 0.1609 21.1169 0.0000 3 3 0 37.4349 0.3256 -34.5265 0.0000 0 4 0 16.5422 0.9109 17.8524 0.0000 2 4 0 15.6915 0.4653 -16.0852 0.0000 4 4 0 18.9589 0.4077 19.0066 0.0000 1 5 0 6.3570 0.2305 -7.5308 0.0000 3 5 0 19.8538 0.9301 19.3197 0.0000 5 5 0 10.8361 0.3669 -10.2699 0.0000 0 6 0 27.7517 5.1312 -30.2987 0.0000 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