#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2103335.cif $ #------------------------------------------------------------------------------ # # 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_2103335 loop_ _publ_author_name 'Kaduk, James A.' _publ_section_title ; Terephthalate salts of dipositive cations ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 815 _journal_page_last 822 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.0 _cell_angle_beta 98.653(2) _cell_angle_gamma 90.0 _cell_length_a 18.2731(8) _cell_length_b 6.5417(3) _cell_length_c 7.2966(3) _computing_structure_refinement GSAS _refine_ls_goodness_of_fit_all 1.46 _refine_ls_number_parameters 31 _refine_ls_number_restraints 7 _refine_ls_shift/esd_max 0.04 _refine_ls_shift/esd_mean 0.01 _reflns_number_observed 885 _[local]_cod_data_source_file bk0107.cif _[local]_cod_data_source_block Co _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,-z+1/2 -x,-y,-z +x,-y,+z+1/2 +x+1/2,+y+1/2,+z -x+1/2,+y+1/2,-z+1/2 -x+1/2,-y+1/2,-z +x+1/2,-y+1/2,+z+1/2 loop_ _diffrn_radiation_type _diffrn_radiation_wavelength K^G^~1~ 1.540629 K^G^~2~ 1.544451 loop_ _atom_type_symbol C H O CO loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy C1 0.0693(3) -0.001(2) 0.1115(13) 0.017(4) Uiso 0.5 C2 0.0400(7) 0.1820(12) 0.0321(14) 0.017(4) Uiso 0.5 C3 -0.0293(7) 0.1825(12) -0.0794(13) 0.017(4) Uiso 0.5 C4 -0.0693(3) 0.001(2) -0.1115(13) 0.017(4) Uiso 0.5 C5 -0.0400(7) -0.1820(12) -0.0321(14) 0.017(4) Uiso 0.5 C6 0.0293(7) -0.1825(12) 0.0794(13) 0.017(4) Uiso 0.5 H2 0.0676(12) 0.307(2) 0.054(2) 0.029 Uiso 0.5 H3 -0.0495(12) 0.308(2) -0.134(2) 0.029 Uiso 0.5 H5 -0.0676(12) -0.307(2) -0.054(2) 0.029 Uiso 0.5 H6 0.0495(12) -0.308(2) 0.134(2) 0.029 Uiso 0.5 C11 0.1478(8) 0.001(3) 0.211(3) 0.014(3) Uiso 1.0 O12 0.1863(6) 0.1544(16) 0.2044(18) 0.014(3) Uiso 1.0 O13 0.1802(6) -0.1687(16) 0.2638(18) 0.014(3) Uiso 1.0 Co14 0.25 0.25 0.0 0.026(2) Uiso 1.0 O15 0.1952(6) 0.5340(14) -0.0140(14) 0.018(5) Uiso 1.0 H16 0.18709 0.54683 0.1097 0.016 Uiso 1.0 H17 0.24861 0.5982 -0.0057 0.016 Uiso 1.0 _cod_database_code 2103335