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#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100991.cif $
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#
# 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_2100991
loop_
_publ_author_name
'Aguirre-Zamalloa, G.'
'Madariaga, G.'
'Couzi, M.'
'Breczewski, T.'
_publ_section_title
;
 X-ray diffraction study of the ferroelectric phase transition of
 (CH~3~)~4~NCdBr~3~ (TMCB)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              691
_journal_page_last               698
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C4 H12 Br3 Cd N'
_[local]_cod_chemical_formula_sum_orig 'C4 H12 Br3 Cd1 N1'
_chemical_formula_weight         426.27
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   9.388(2)
_cell_length_b                   9.388(2)
_cell_length_c                   6.991(5)
_cell_volume                     533.6(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    13.103
_exptl_crystal_density_diffrn    2.653(3)
_exptl_crystal_F_000             392
_[local]_cod_data_source_file    al0552.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd .0 .0 .0
Br .2653(9) .1582(9) .25
N .3333 .6666 .25
C(1) .479(5) .648(8) .30(6)
C(2) .392(8) .844(3) .201(8)
C(3) .244(4) .558(5) .083(3)
C(4) .218(3) .617(7) .417(3)
_cod_database_code 2100991
_journal_paper_doi 10.1107/S010876819300182X