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#$Date: 2025-07-01 14:02:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1173 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000044.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_2000044
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          C6H5NaO7Rb2
_chemical_formula_moiety         C6H5NaO7Rb2
_chemical_formula_sum            'C6 H5 Na O7 Rb2'
_chemical_formula_weight         383.02
_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_H-M   'P -1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                83.4560
_cell_angle_beta                 89.2430
_cell_angle_gamma                84.4880
_cell_formula_units_Z            2
_cell_length_a                   5.5917
_cell_length_b                   7.8862
_cell_length_c                   11.6133
_cell_volume                     506.424
_cod_data_source_file            vn2141sup1.cif
_cod_data_source_block           kadu1685_DFT
_cod_original_cell_volume        506.42
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2000044
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 0.12954 -0.24091 0.13258 0.01020 Uiso 1.00
C C2 0.26324 -0.07916 0.13201 0.02320 Uiso 1.00
C C3 0.17418 0.04028 0.22411 0.02320 Uiso 1.00
C C4 0.29971 0.20638 0.20696 0.02320 Uiso 1.00
C C5 0.27264 0.31378 0.31043 0.01020 Uiso 1.00
C C6 0.24131 -0.05121 0.34701 0.01020 Uiso 1.00
H H7 0.23583 -0.00707 0.04568 0.03000 Uiso 1.00
H H8 0.45556 -0.11740 0.14158 0.03000 Uiso 1.00
H H9 0.22830 0.28512 0.12888 0.03000 Uiso 1.00
H H10 0.48942 0.17037 0.19211 0.03000 Uiso 1.00
O O11 -0.09135 -0.22959 0.16288 0.01020 Uiso 1.00
O O12 0.24168 -0.37299 0.09935 0.01020 Uiso 1.00
O O13 0.46259 0.36227 0.34992 0.01020 Uiso 1.00
O O14 0.06361 0.34542 0.35028 0.01020 Uiso 1.00
O O15 0.07766 -0.11340 0.40960 0.01020 Uiso 1.00
O O16 0.45856 -0.05647 0.37654 0.01020 Uiso 1.00
O O17 -0.07963 0.08108 0.21210 0.01020 Uiso 1.00
H H18 -0.13612 -0.03134 0.19953 0.01300 Uiso 1.00
Na Na19 -0.23798 0.12272 0.40262 0.01000 Uiso 1.00
Rb Rb20 0.74402 0.44949 0.13375 0.02240 Uiso 1.00
Rb Rb21 -0.24917 -0.36450 0.40909 0.02240 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 . 1.539
C1 O11 . 1.277
C1 O12 . 1.260
C2 C3 . 1.551
C2 H7 . 1.100
C2 H8 . 1.092
C3 C4 . 1.537
C3 C6 . 1.558
C3 O17 . 1.430
C4 C5 . 1.545
C4 H9 . 1.096
C4 H10 . 1.088
C5 O13 . 1.271
C5 O14 . 1.264
C6 O15 . 1.262
C6 O16 . 1.262
O11 Rb20 1_445 2.832
O11 Rb21 . 3.083
O12 Rb20 1_545 3.026
O12 Rb20 1_445 3.233
O12 Rb20 2_655 2.838
O13 Na19 1_655 2.429
O13 Rb20 . 2.994
O13 Rb21 2_556 3.029
O13 Rb21 1_665 2.957
O14 Na19 . 2.568
O14 Rb20 1_455 3.091
O14 Rb21 2_556 3.018
O14 Rb21 1_565 2.884
O15 Na19 2_556 2.359
O15 Rb21 . 2.821
O16 Na19 1_655 2.354
O16 Rb21 1_655 2.785
O17 H18 . 0.996
O17 Na19 . 2.418
O17 Rb20 1_455 3.019
Na19 O15 2_556 2.359
Na19 O13 1_455 2.429
Na19 O16 1_455 2.354
Rb20 O12 1_565 3.026
Rb20 O14 1_655 3.091
Rb20 O17 1_655 3.019
Rb20 O11 1_665 2.832
Rb20 O12 1_665 3.233
Rb20 O12 2_655 2.838
Rb21 O16 1_455 2.785
Rb21 O13 2_556 3.029
Rb21 O14 2_556 3.018
Rb21 O13 1_445 2.957
Rb21 O14 1_545 2.884
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 O11 0.996 1.662 2.585 152.3
C4 H10 O17 1.088 2.451 3.515 165.5
