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#$Date: 2021-05-03 14:41:16 +0200 (lun 03 de may de 2021) $
#$Revision: 264769 $
#$URL: svn://www.crystallography.net/cod/cif/5/90/00/5900036.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_5900036
loop_
_publ_author_name
'Dunitz, J. D.'
'Robertson, J. Monteath'
_publ_section_title
;
 The crystal and molecular structure of certain dicarboxylic acids.
 Part III. Diacetylenedicarboxylic acid dihydrate
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              1145
_journal_page_last               1156
_journal_paper_doi               10.1039/JR9470001145
_journal_year                    1947
_chemical_formula_sum            'C6 H6 O6'
_chemical_name_systematic        'Diacetylene dicarboxylic acid dihyrate'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.15
_cell_length_b                   3.75
_cell_length_c                   20.18
_cod_data_source_file            036_diacetylene_dicarboxylic_acid_dihydrate.cif
_cod_data_source_block           diacetylene_dicarboxylic_acid_dihyrate
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5900036
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C1 8 f 0.030 0.029 0.226
C2 C2 8 f 0.083 0.029 0.183
C3 C3 8 f 0.147 0.029 0.130
O1 O1 8 f 0.256 -0.096 0.144
O2 O2 8 f 0.094 0.184 0.075
O3 O3 8 f 0.354 0 0.046
loop_
_citation_author_citation_id
_citation_author_ordinal
_citation_author_name
1 1 'Kitajgorodskij, A. I.'
loop_
_citation_id
_citation_coordinate_linkage
_citation_title
_citation_book_title
_citation_country
_citation_page_first
_citation_page_last
_citation_year
_citation_book_publisher
_cod_citation_special_details
1 yes ? 'Organicheskaja Kristallokhimija' USSR ? ? 1955
'Izdatel'stvo Akademii Nauk SSSR'
;

Coordinates are presented as published in this book, Kitajgorodskij's
"Organicheskaja Kristallokhimija", keyed in manually.

Saulius Gražulis
;
loop_
_geom_angle
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
123.5 O1 C3 O2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C3 1.25
O2 C3 1.25
C3 C2 1.45
C2 C1 1.85
C1 C4 1.33
