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#$Date: 2024-02-04 13:42:48 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714621
loop_
_publ_author_name
'Spahr, Dominik'
'Bayarjargal, Lkhamsuren'
'Bykov, Maxim'
'Brüning, Lukas'
'Reuter, Tim H.'
'Milman, Victor'
'Liermann, Hanns-Peter'
'Winkler, Björn'
_publ_section_title
;
 High-pressure synthesis of acentric sodium pyrocarbonate,
 Na₂[C₂O₅].
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              40
_journal_page_last               44
_journal_paper_doi               10.1039/d3dt03673a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_structural     'Na2 C2 O5'
_chemical_formula_sum            'C2 Na2 O5'
_chemical_formula_weight         150
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2023-10-09
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 86.3408
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.3127
_cell_length_b                   6.1611
_cell_length_c                   9.7267
_cell_volume                     198.116
_cod_data_source_file            d3dt03673a2.cif
_cod_data_source_block           Na2C2O5-5GPa-DFT
_cod_depositor_comments
'Adding full bibliography for 7714620--7714622.cif.'
_cod_original_cell_volume        198.12
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C2 O5 Na2'
_cod_database_code               7714621
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.74900 0.47493 0.88486 1.00
Na2 Na 0.31069 0.23727 0.57736 1.00
C1 C 0.17082 0.75103 0.68196 1.00
C2 C 0.83675 0.03767 0.83430 1.00
O1 O 0.15976 0.86064 0.57498 1.00
O2 O 0.76437 0.07297 0.95975 1.00
O3 O 0.01096 0.83228 0.81008 1.00
O4 O 0.77518 0.16177 0.73728 1.00
O5 O 0.31346 0.56583 0.69711 1.00
