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#$Date: 2021-05-03 15:41:16 +0300 (Mon, 03 May 2021) $
#$Revision: 264769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/90/00/5900022.cif $
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#
# 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_5900022
loop_
_publ_author_name
'Llewellyn, F. J.'
'Cox, E. G.'
'Goodwin, T. H.'
_publ_section_title
;
 The crystalline structure of the sugars. Part IV. Pentaerythritol
 and the hydroxyl bond
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              883
_journal_page_last               894
_journal_paper_doi               10.1039/JR9370000883
_journal_year                    1937
_chemical_formula_sum            'C5 H12 O4'
_chemical_name_systematic        Pentaerythritol
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.10(2)
_cell_length_b                   6.10(2)
_cell_length_c                   8.73(2)
_cod_data_source_file            023_tetramethoxymethane.cif
_cod_data_source_block           tetramethoxymethane
_cod_depositor_comments
;
 Changing the chemical name from 'Tetramethoxymethane' to
 'Pentaerythritol'. Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-06

 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_database_code               5900022
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
_atom_site_attached_hydrogens
C1 C1 2 a 0 0 0 0
C2 C2 8 g 0.162 0.123 0.097 2
O O 8 g 0.314 0.247 0.002 1
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
111.5(10) O C2 C1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.50(3)
C2 O 1.46(3)
