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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100989.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_2100989
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 .2651(2) .1581(2) .25
N .3333 .6666 .25
C(1) .150(4) .522(5) .25
C(2) .223(7) .580(8) .094(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N C(1) 1.56(9)
N C(2) 1.44(4)
C(2) C(1)i 2.45(6)
C(2) C(2)ii 2.18(5)
C(2) C(1)iii 2.46(8)
C(1)i C(1)iii 2.72(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) N C(1)i 109(3)
C(2) N C(2)ii 98(3)
C(2) N C(1) 109(3)
C(1)i N C(1)iii 120(2)
_cod_database_code 2100989