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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101599.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_2101599
loop_
_publ_author_name
'Ibberson, R. M.'
'Prager, M.'
_publ_section_title
;
 The <i>ab initio</i> crystal structure determination of
 vapour-deposited methyl fluoride by high-resolution neutron powder
 diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              892
_journal_page_last               895
_journal_paper_doi               10.1107/S010876819600599X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C D3 F'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.8420(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.43730(10)
_cell_length_b                   7.50230(10)
_cell_length_c                   3.9598(2)
_cell_volume                     187.167(10)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    1.313
_cod_data_source_file            an0529.cif
_cod_data_source_block           an0529a
_cod_original_cell_volume        187.16
_cod_original_formula_sum        'C1 D3 F1'
_cod_database_code               2101599
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C .7310(4) .15010(10) .8553(7) .0090(10)
F .6923(4) .3103(3) 1.0125(6) .0020(10)
D(1) .8495(6) .1714(5) .7024(8) .0240(10)
D(2) .5876(6) .0987(6) .7026(9) .0360(10)
D(3) .7914(6) .0594(4) 1.0590(7) .0190(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 136358