#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000907.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_2000907
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         'C21 H18 Br2 N2,H2 O1'
_chemical_formula_sum            'C21 H20 Br2 N2 O'
_chemical_formula_weight         476.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                95.320(10)
_cell_angle_beta                 92.64(2)
_cell_angle_gamma                114.70(2)
_cell_formula_units_Z            2
_cell_length_a                   9.934(2)
_cell_length_b                   13.285(3)
_cell_length_c                   7.9690(10)
_cell_volume                     947.2(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    4.25
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_F_000             476
_cod_data_source_file            as0544.cif
_cod_data_source_block           as0544_structure_2_of_2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        947.1(3)
_cod_original_formula_sum        'C21 H20 Br2 N2 O1'
_cod_database_code               2000907
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
C(1) .2801(4) .7358(3) .0982(5) 0
N(2) .3409(4) .7585(3) .2589(4) 0
C(3) .4549(4) .7329(4) .3072(6) 0
C(4) .5150(5) .6869(4) .1918(6) 0
C(5) .4566(4) .6602(3) .0206(5) 0
C(6) .5133(5) .6093(4) -.1046(7) 0
C(7) .4470(6) .5777(4) -.2644(7) 0
C(8) .3147(5) .5924(4) -.3082(6) 0
C(9) .2593(5) .6434(4) -.1927(5) 0
C(10) .3303(4) .6805(3) -.0264(5) 0
C(11) .1620(4) .7744(3) .0540(5) 0
N(12) .0381(4) .7354(3) .1360(4) 0
C(13) -.0757(5) .7644(4) .1037(6) 0
C(14) -.0693(5) .8319(4) -.0175(6) 0
C(15) .0587(5) .8780(3) -.1026(5) 0
C(16) .0725(6) .9524(4) -.2258(6) 0
C(17) .2018(6) 1.0003(4) -.2963(6) 0
C(18) .3258(6) .9782(4) -.2508(6) 0
C(19) .3159(5) .9048(4) -.1379(6) 0
C(20) .1810(4) .8517(3) -.0615(5) 0
C(21) .2778(6) .8088(4) .3923(6) 0
C(22) .1240(6) .7256(5) .4270(6) 0
C(23) .0255(5) .6612(4) .2670(6) 0
Br(1) .15596(5) .44139(4) .25260(7) 0
Br(2) .33962(5) .09463(4) .28602(6) 0
O .2311(5) .2794(4) .5080(5) 2
H(3) .492(5) .758(4) .417(6) 0
H(4) .614(9) .676(6) .230(10) 0
H(6) .603(6) .595(4) -.071(7) 0
H(7) .487(8) .530(6) -.378(9) 0
H(8) .267(6) .567(5) -.421(7) 0
H(9) .182(7) .654(5) -.216(8) 0
H(13) -.160(5) .740(4) .177(6) 0
H(14) -.130(9) .855(7) -.033(10) 0
H(16) -.010(6) .966(4) -.244(6) 0
H(17) .201(6) 1.042(5) -.383(7) 0
H(18) .408(5) 1.008(4) -.305(6) 0
H(19) .405(5) .895(4) -.100(6) 0
H(211) .273(5) .873(4) .354(6) 0
H(212) .340(7) .830(5) .514(8) 0
H(221) .084(7) .765(5) .491(7) 0
H(222) .123(7) .670(6) .508(8) 0
H(231) -.069(7) .635(5) .295(7) 0
H(232) .035(6) .591(5) .191(7) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(2) 1.342(6)
C(1) C(10) 1.411(6)
C(1) C(11) 1.504(6)
N(2) C(3) 1.361(6)
N(2) C(21) 1.499(7)
C(3) C(4) 1.352(7)
C(4) C(5) 1.410(7)
C(5) C(6) 1.420(7)
C(5) C(10) 1.429(6)
C(6) C(7) 1.351(8)
C(7) C(8) 1.440(8)
C(8) C(9) 1.361(7)
C(9) C(10) 1.414(7)
C(11) N(12) 1.346(6)
C(3) H(3) .91(5)
C(4) H(4) 1.09(9)
C(6) H(6) 1.02(6)
C(7) H(7) 1.23(8)
C(8) H(8) .96(6)
C(9) H(9) .85(7)
C(13) H(13) 1.01(5)
C(14) H(14) .79(9)
C(16) H(16) .92(6)
C(11) C(20) 1.402(6)
N(12) C(13) 1.360(6)
N(12) C(23) 1.476(6)
C(13) C(14) 1.363(7)
C(14) C(15) 1.399(7)
C(15) C(16) 1.428(7)
C(15) C(20) 1.430(6)
C(16) C(17) 1.349(9)
C(17) C(18) 1.420(8)
C(18) C(19) 1.364(7)
C(19) C(20) 1.425(7)
C(21) C(22) 1.522(8)
C(22) C(23) 1.516(8)
C(17) H(17) .92(6)
C(18) H(18) .90(5)
C(19) H(19) .98(5)
C(21) H(211) .95(5)
C(21) H(212) 1.07(7)
C(22) H(221) .91(7)
C(22) H(222) 1.02(8)
C(23) H(231) .90(7)
C(23) H(232) 1.11(6)
