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#$Date: 2025-07-01 14:02:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1173 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000046.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_2000046
loop_
_publ_author_name
'Cigler, Andrew J.'
'Kaduk, James A.'
_publ_section_title
;
 Sodium dirubidium citrate, NaRb2C6H5O7, and sodium dirubidium citrate
 dihydrate, NaRb2C6H5O7(H2O)2
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              432
_journal_page_last               437
_journal_paper_doi               10.1107/S2056989019003190
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C6 H9 Na O9 Rb2'
_chemical_formula_moiety         C6H9NaO9Rb2
_chemical_formula_sum            'C6 H9 Na O9 Rb2'
_chemical_formula_weight         419.05
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.1101
_cell_length_b                   17.2422
_cell_length_c                   5.7371
_cell_volume                     1197.934
_cod_data_source_file            vn2141sup1.cif
_cod_data_source_block           kadu1681_DFT
_cod_original_cell_volume        1197.94
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2000046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,z+1/2
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 0.11349 0.44294 0.51714 0.02400 Uiso 1.00
C C2 0.23597 0.45666 0.57421 0.03400 Uiso 1.00
C C3 0.28367 0.52794 0.45370 0.03400 Uiso 1.00
C C4 0.40500 0.54379 0.52712 0.03400 Uiso 1.00
C C5 0.45823 0.61018 0.38987 0.02400 Uiso 1.00
C C6 0.21792 0.60115 0.52617 0.02400 Uiso 1.00
H H7 0.28454 0.40572 0.52464 0.04500 Uiso 1.00
H H8 0.24316 0.46248 0.76364 0.04500 Uiso 1.00
H H9 0.45422 0.49133 0.49852 0.04500 Uiso 1.00
H H10 0.40815 0.55714 0.71290 0.04500 Uiso 1.00
O O11 0.07326 0.37761 0.57270 0.02400 Uiso 1.00
O O12 0.05725 0.49630 0.42197 0.02400 Uiso 1.00
O O13 0.44070 0.61196 0.17085 0.02400 Uiso 1.00
O O14 0.51674 0.65996 0.49354 0.02400 Uiso 1.00
O O15 0.19321 0.64945 0.36630 0.02400 Uiso 1.00
O O16 0.19781 0.61091 0.73943 0.02400 Uiso 1.00
O O17 0.27723 0.51384 0.20845 0.02400 Uiso 1.00
H H18 0.33394 0.54823 0.14074 0.03100 Uiso 1.00
Na Na19 0.10971 0.56678 0.07196 0.04800 Uiso 1.00
Rb Rb20 0.28861 0.74043 0.99974 0.06620 Uiso 1.00
Rb Rb21 0.02821 0.33790 1.05852 0.06620 Uiso 1.00
O O22 0.55613 0.71905 -0.07701 0.05000 Uiso 1.00
O O23 0.24192 0.79591 0.51019 0.05000 Uiso 1.00
H H24 0.52483 0.68516 0.04328 0.06500 Uiso 1.00
H H25 0.54732 0.68753 -0.21777 0.06500 Uiso 1.00
H H26 0.17541 0.82757 0.50229 0.06500 Uiso 1.00
H H27 0.21390 0.74353 0.47482 0.06500 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 . 1.537
C1 O11 . 1.268
C1 O12 . 1.268
C2 C3 . 1.524
C2 H7 . 1.095
C2 H8 . 1.095
C3 C4 . 1.553
C3 C6 . 1.549
C3 O17 . 1.430
C4 C5 . 1.532
C4 H9 . 1.096
C4 H10 . 1.091
C5 O13 . 1.275
C5 O14 . 1.262
C6 O15 . 1.275
C6 O16 . 1.259
O17 H18 . 0.987
O22 H24 . 0.980
O22 H25 . 0.979
O23 H26 . 0.974
O23 H27 . 0.986
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
O23 H27 O15 0.986 1.755 2.721 165.6
O23 H26 O14 0.974 1.934 2.833 152.2
O22 H25 O14 0.979 1.762 2.708 161.4
O22 H24 O13 0.980 1.779 2.718 159.0
O17 H18 O13 0.987 1.705 2.613 151.0
C4 H9 O13 1.096 2.402 3.374 147.0
