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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/5/90/00/5900007.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_5900007
loop_
_publ_author_name
'Hoard, J. L.'
'Owen, T. B.'
'Buzzell, A.'
'Salmon, O. N.'
_publ_section_title
;
 Structures of molecular addition compounds. II. Methyl cyanide--boron
 trifluoride, H₃CCN--BF₃
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              130
_journal_page_last               137
_journal_paper_doi               10.1107/S0365110X50000288
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'C2 H3 B F3 N'
_chemical_name_systematic        'Acetonitrile boron triflouride'
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.76
_cell_length_b                   7.20
_cell_length_c                   8.34
_cod_data_source_file            008_acetonitrile_boron_triflouride.cif
_cod_data_source_block           acetonitrile_boron_triflouride
_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_formula_sum        'C2 H3 N B F3'
_cod_database_code               5900007
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
F1 F1 8 d 0.398 0.097 0.273
F2 F2 4 c 0.270 0.25 0.471
B B 4 c 0.391 0.25 0.359
N N 4 c 0.573 0.25 0.460
C1 C1 4 c 0.698 0.25 0.530
C2 C2 4 c 0.860 0.25 0.615
H1 H1 8 d 0.87 0.13 0.69
H2 H2 4 c 0.96 0.25 0.53
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
H C 1.07(2)
C C 1.44(2)
N C 1.19(2)
B N 1.64(2)
F B 1.32(2)
