#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000906.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_2000906
loop_
_publ_author_name
'Mori, Y.'
'Matsuyama, Y.'
'Yamada, S.'
'Maeda, K.'
_publ_section_title
;
 Structures of 2,2'-polymethylene-1,1'-biisoquinolinium dibromides
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              894
_journal_page_last               897
_journal_paper_doi               10.1107/S0108270191011885
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H16 Br2 N2'
_chemical_formula_sum            'C20 H16 Br2 N2'
_chemical_formula_weight         444.15
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.696(3)
_cell_length_b                   14.696(3)
_cell_length_c                   15.853(3)
_cell_volume                     3423.8(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    4.69
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_F_000             1760
_cod_data_source_file            as0544.cif
_cod_data_source_block           as0544_structure_1_of_2
_cod_original_cell_volume        3423.6(12)
_cod_database_code               2000906
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .4643(3) .2862(3) .1329(3)
N(2) .4543(2) .3336(2) .0609(2)
C(3) .4004(3) .4089(3) .0558(3)
C(4) .3521(3) .4356(3) .1232(3)
C(5) .3490(3) .3825(3) .1970(3)
C(6) .2893(3) .4020(3) .2646(3)
C(7) .2849(3) .3457(3) .3326(3)
C(8) .3370(3) .2659(3) .3353(3)
C(9) .3963(3) .2447(3) .2716(3)
C(10) .4060(3) .3036(3) .2016(3)
C(11) .5035(4) .3007(3) -.0147(3)
Br .92509(3) .48872(3) -.32670(3)
H(3) .399(3) .439(3) .0
H(4) .324(2) .485(3) .122(2)
H(6) .253(3) .452(3) .259(3)
H(7) .241(3) .353(3) .379(3)
H(8) .328(3) .229(3) .384(3)
H(9) .431(3) .192(3) .273(2)
H(11) .574(4) .332(3) -.010(3)
H(12) .474(3) .325(3) -.058(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(2) 1.344(5)
C(1) C(10) 1.410(6)
N(2) C(3) 1.364(6)
N(2) C(11) 1.481(7)
C(3) C(4) 1.343(7)
C(4) C(5) 1.407(7)
C(3) H(3) .99(5)
C(4) H(4) .83(4)
C(6) H(6) .91(5)
C(7) H(7) .98(5)
C(5) C(6) 1.415(7)
C(5) C(10) 1.432(6)
C(6) C(7) 1.360(7)
C(7) C(8) 1.402(7)
C(8) C(9) 1.371(7)
C(9) C(10) 1.415(6)
C(8) H(8) .95(4)
C(9) H(9) .93(4)
C(11) H(11) 1.14(5)
C(11) H(12) .89(4)
