#------------------------------------------------------------------------------ #$Date: 2017-08-07 11:02:13 +0300 (Mon, 07 Aug 2017) $ #$Revision: 199609 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/33/2103336.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_2103336 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_paper_doi 10.1107/S0108768102009102 _journal_volume 58 _journal_year 2002 _chemical_formula_structural 'Mg (C8 H4 O4) (H2 O)2' _chemical_formula_sum 'C8 H8 Mg O6' _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 99.6767(11) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 18.5048(3) _cell_length_b 6.53513(10) _cell_length_c 7.31801(10) _cell_volume 872.38(2) _computing_structure_refinement GSAS _diffrn_radiation_wavelength 1.149986 _refine_ls_goodness_of_fit_all 3.51 _refine_ls_number_parameters 69 _refine_ls_number_restraints 7 _refine_ls_shift/esd_max 1.23 _refine_ls_shift/esd_mean 0.13 _reflns_number_observed 234 _cod_data_source_file bk0107.cif _cod_data_source_block Mg1 _cod_depositor_comments ; Adding the _cell_formula_units_Z, _chemical_formula_sum and _chemical_formula_structural data items after consulting the original publication. Antanas Vaitkus, 2017-08-07 ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2103336 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_ _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 0.07140(7) 0.0041(9) 0.0997(4) 0.0137(13) Uiso 0.5 C2 0.0362(3) 0.1868(4) 0.0382(5) 0.0137(13) Uiso 0.5 C3 -0.0352(3) 0.1827(5) -0.0614(5) 0.0137(13) Uiso 0.5 C4 -0.07140(7) -0.0041(9) -0.0997(4) 0.0137(13) Uiso 0.5 C5 -0.0362(3) -0.1868(4) -0.0382(5) 0.0137(13) Uiso 0.5 C6 0.0352(3) -0.1827(5) 0.0614(5) 0.0137(13) Uiso 0.5 H7 0.0611(5) 0.3157(7) 0.0646(9) 0.018 Uiso 0.5 H8 -0.0595(5) 0.3087(8) -0.1038(9) 0.018 Uiso 0.5 H9 -0.0611(5) -0.3157(7) -0.0646(9) 0.018 Uiso 0.5 H10 0.0595(5) -0.3087(8) 0.1038(9) 0.018 Uiso 0.5 C11 0.1487(2) 0.0083(7) 0.1986(8) 0.0152(10) Uiso 1.0 O12 0.1869(2) 0.1629(6) 0.1973(5) 0.0152(10) Uiso 1.0 O13 0.1714(2) -0.1568(5) 0.2754(5) 0.0152(10) Uiso 1.0 Mg14 0.25 0.25 0.0 0.0339(13) Uiso 1.0 O15 0.19849(17) 0.5365(4) -0.0230(5) 0.0138(14) Uiso 1.0 H16 0.18709 0.54683 0.10907 0.019 Uiso 1.0 H17 0.24861 0.5982 -0.0057 0.019 Uiso 1.0 loop_ _atom_type_symbol C H O MG