#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020294.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020294
loop_
_publ_author_name
'William W. Porter, III'
'Thomas P. Vaid'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5028
_journal_page_last               5035
_journal_paper_doi               10.1021/jo050328g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C22 H18 N2 2+, 2 Cl -, 2 H2 O'
_chemical_formula_sum            'C22 H22 Cl2 N2 O2'
_chemical_formula_weight         417.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.421(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2719(9)
_cell_length_b                   7.3616(4)
_cell_length_c                   17.7619(9)
_cell_measurement_temperature    223(2)
_cell_volume                     2039.74(19)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.359
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4020294
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.44205(9) 0.21240(17) 0.44137(8) 0.0497(3) Uani 1 1 d G . .
H1A H 0.4938 0.2115 0.4912 0.070 Uiso 1 1 d G . .
H1B H 0.4174 0.0952 0.4254 0.070 Uiso 1 1 d G . .
Cl1 Cl 0.61420(2) 0.19469(6) 0.61000(2) 0.04072(16) Uani 1 1 d . . .
N1 N 0.55269(7) 0.46843(16) 0.32367(7) 0.0257(3) Uani 1 1 d . . .
C11 C 0.62453(9) 0.41512(19) 0.31644(9) 0.0281(3) Uani 1 1 d . . .
H2 H 0.6207 0.3766 0.2645 0.034 Uiso 1 1 calc R . .
C10 C 0.70278(9) 0.41714(19) 0.38460(9) 0.0284(3) Uani 1 1 d . . .
H3 H 0.7525 0.3840 0.3788 0.034 Uiso 1 1 calc R . .
C9 C 0.70833(8) 0.46854(18) 0.46243(8) 0.0259(3) Uani 1 1 d . . .
C8 C 0.63384(9) 0.5223(2) 0.46815(9) 0.0296(3) Uani 1 1 d . . .
H5 H 0.6359 0.5571 0.5199 0.036 Uiso 1 1 calc R . .
C7 C 0.55716(9) 0.5245(2) 0.39791(9) 0.0292(3) Uani 1 1 d . . .
H6 H 0.5073 0.5654 0.4016 0.035 Uiso 1 1 calc R . .
C4 C 0.46955(8) 0.46211(19) 0.25156(8) 0.0267(3) Uani 1 1 d . . .
C3 C 0.46378(9) 0.5063(2) 0.17360(9) 0.0300(3) Uani 1 1 d . . .
H8 H 0.5129 0.5405 0.1668 0.036 Uiso 1 1 calc R . .
C2 C 0.38428(10) 0.4993(2) 0.10566(9) 0.0362(4) Uani 1 1 d . . .
H9 H 0.3793 0.5272 0.0521 0.043 Uiso 1 1 calc R . .
C1 C 0.31210(10) 0.4511(2) 0.11644(10) 0.0386(4) Uani 1 1 d . . .
H10 H 0.2582 0.4474 0.0703 0.046 Uiso 1 1 calc R . .
C6 C 0.31915(10) 0.4086(2) 0.19478(10) 0.0392(4) Uani 1 1 d . . .
H11 H 0.2699 0.3769 0.2017 0.047 Uiso 1 1 calc R . .
C5 C 0.39810(9) 0.4122(2) 0.26341(9) 0.0337(3) Uani 1 1 d . . .
H12 H 0.4031 0.3815 0.3167 0.040 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.3520(18) . ?
N1 C11 1.3590(18) . ?
N1 C4 1.4580(17) . ?
C11 C10 1.374(2) . ?
C10 C9 1.396(2) . ?
C9 C8 1.391(2) . ?
C9 C9 1.485(3) 2_656 ?
C8 C7 1.3755(19) . ?
C4 C3 1.384(2) . ?
C4 C5 1.388(2) . ?
C3 C2 1.386(2) . ?
C2 C1 1.386(2) . ?
C1 C6 1.380(2) . ?
C6 C5 1.385(2) . ?
