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#$Date: 2025-07-01 14:01:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1169 $
#$URL: svn://localhost/testcod/cif/2/00/00/2000037.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_2000037
loop_
_publ_author_name
'Rammohan, Alagappa'
'Kaduk, James A.'
_publ_section_title
;
 Sodium dipotassium citrate, NaK2C6H5O7
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              403
_journal_page_last               406
_journal_paper_doi               10.1107/S2056989016002966
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na1 K2 C6 H5 O7'
_chemical_formula_sum            'C6 H5 K2 Na O7'
_chemical_formula_weight         290.27
_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                83.4276
_cell_angle_beta                 88.9910
_cell_angle_gamma                84.3488
_cell_formula_units_Z            2
_cell_length_a                   5.5128
_cell_length_b                   7.6258
_cell_length_c                   11.3712
_cell_measurement_temperature    300
_cell_volume                     472.580
_diffrn_measurement_device_type  'density functional calculation'
_cod_data_source_file            cv5503sup1.cif
_cod_data_source_block           ramm090_DFT
_cod_original_cell_volume        472.586
_cod_database_code               2000037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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 0.23528 0.68012 0.69007 0.01520 Uiso 1.00
C C2 0.20379 0.79317 0.79461 0.01140 Uiso 1.00
C C3 0.32923 0.96572 0.77770 0.01140 Uiso 1.00
C C4 0.23685 1.08853 0.87187 0.01140 Uiso 1.00
C C5 0.37097 1.25602 0.87268 0.01520 Uiso 1.00
C C6 0.26511 1.06433 0.65294 0.01520 Uiso 1.00
H H7 0.27614 0.71264 0.87452 0.01480 Uiso 1.00
H H8 0.01064 0.82948 0.80961 0.01480 Uiso 1.00
H H9 0.25919 1.01393 0.96018 0.01480 Uiso 1.00
H H10 0.04244 1.12921 0.86015 0.01480 Uiso 1.00
O O11 0.04358 0.63007 0.64853 0.01520 Uiso 1.00
O O12 0.44832 0.64571 0.65042 0.01520 Uiso 1.00
O O13 0.25846 1.38757 0.91438 0.01520 Uiso 1.00
O O14 0.59064 1.25043 0.83476 0.01520 Uiso 1.00
O O15 0.04336 1.07764 0.62268 0.01520 Uiso 1.00
O O16 0.43463 1.12385 0.58916 0.01520 Uiso 1.00
O O17 0.58637 0.92180 0.79054 0.01520 Uiso 1.00
H H18 0.64696 1.03836 0.79618 0.01980 Uiso 1.00
Na Na19 0.75225 0.87197 0.59720 0.02020 Uiso 1.00
K K20 0.76524 0.55149 0.86072 0.02970 Uiso 1.00
K K21 0.25613 0.63139 0.41533 0.01970 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 . 1.544
C1 O11 . 1.274
C1 O12 . 1.265
C2 C3 . 1.537
C2 H7 . 1.095
C2 H8 . 1.089
C3 C4 . 1.549
C3 C6 . 1.557
C3 O17 . 1.430
C4 C5 . 1.539
C4 H9 . 1.099
C4 H10 . 1.092
C5 O13 . 1.262
C5 O14 . 1.277
C6 O15 . 1.267
C6 O16 . 1.261
O17 H18 . 0.989
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
O17 H18 O14 0.989 1.721 2.614 148.2
C2 H7 O13 1.095 2.480 3.448 165.8
C2 H8 O17 1.089 2.382 3.513 149.0