#------------------------------------------------------------------------------
#$Date: 2019-12-25 21:50:57 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/13/2311333.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_2311333
loop_
_publ_author_name
'Rammohan, Alagappa'
'Kaduk, James A.'
_publ_section_title
;
 Sodium dipotassium citrate, NaK2C6H5O7.
;
_journal_issue                   'Pt 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               2311333
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_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
