#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:01:46 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1168 $ #$URL: svn://localhost/testcod/cif/2/00/00/2000035.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_2000035 loop_ _publ_author_name 'Rammohan, Alagappa' 'Kaduk, James A.' _publ_section_title ; Sodium potassium hydrogen citrate, NaKHC6H5O7 ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 170 _journal_page_last 173 _journal_paper_doi 10.1107/S2056989016000232 _journal_volume 72 _journal_year 2016 _chemical_formula_iupac 'Na K H C6 H5 O7' _chemical_formula_sum 'C6 H6 K Na O7' _chemical_formula_weight 252.17 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method 'Materials Studio' _cell_angle_alpha 74.8964 _cell_angle_beta 76.0187 _cell_angle_gamma 71.4496 _cell_formula_units_Z 2 _cell_length_a 5.9993 _cell_length_b 8.2277 _cell_length_c 10.1419 _cell_volume 451.264 _diffrn_measurement_device_type 'density functional calculation' _cod_data_source_file br2256sup1.cif _cod_data_source_block ramm093_DFT _cod_original_cell_volume 451.269 _cod_database_code 2000035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C C1 0.58473 0.47461 0.69008 0.02150 Uiso 1.00 C C2 0.58840 0.56265 0.80315 0.00260 Uiso 1.00 C C3 0.77491 0.66691 0.77024 0.00260 Uiso 1.00 C C4 0.74288 0.74284 0.89935 0.00260 Uiso 1.00 C C5 0.90458 0.85546 0.89044 0.02150 Uiso 1.00 C C6 0.74020 0.81902 0.64154 0.02150 Uiso 1.00 H H7 0.62719 0.46044 0.89439 0.00340 Uiso 1.00 H H8 0.41202 0.65122 0.82730 0.00340 Uiso 1.00 H H9 0.77282 0.63557 0.98912 0.00340 Uiso 1.00 H H10 0.55890 0.82308 0.92211 0.00340 Uiso 1.00 O O11 0.49077 0.58291 0.58433 0.02150 Uiso 1.00 O O12 0.65591 0.31455 0.69939 0.02150 Uiso 1.00 O O13 0.88392 0.90257 1.00623 0.02150 Uiso 1.00 O O14 1.04072 0.89738 0.78176 0.02150 Uiso 1.00 O O15 0.90892 0.81600 0.53821 0.02150 Uiso 1.00 O O16 0.54704 0.93850 0.64884 0.02150 Uiso 1.00 O O17 1.00409 0.54419 0.74830 0.02150 Uiso 1.00 H H18 1.10980 0.60623 0.68105 0.02790 Uiso 1.00 Na Na19 0.26024 0.87640 0.55043 0.05110 Uiso 1.00 K K20 0.17511 0.20585 0.71480 0.04060 Uiso 1.00 H H21 0.50000 0.50000 0.50000 0.03000 Uiso 1.00 H H22 1.00000 1.00000 1.00000 0.03000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C2 . 1.515 C1 O11 . 1.318 C1 O12 . 1.234 C2 C3 . 1.543 C2 H7 . 1.092 C2 H8 . 1.090 C3 C4 . 1.540 C3 C6 . 1.558 C3 O17 . 1.430 C4 C5 . 1.515 C4 H9 . 1.095 C4 H10 . 1.095 C5 O13 . 1.297 C5 O14 . 1.244 C6 O15 . 1.268 C6 O16 . 1.259 O11 H21 . 1.207 O13 H22 . 1.200 O17 H18 . 0.971 H21 O11 2_666 1.207 H22 O13 2_777 1.200 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O13 H22 O13 1.200 1.200 2.400 180.0 O11 H21 O11 1.207 1.207 2.414 180.0 O17 H18 O15 0.971 2.179 2.676 110.3 O17 H18 O11 0.971 2.227 3.060 143.1