#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/04/4020484.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_4020484
loop_
_publ_author_name
'Jye-Shane Yang'
'Yan-Duo Lin'
'Ya-Ho Chang'
'Shin-Shin Wang'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6066
_journal_page_last               6073
_journal_paper_doi               10.1021/jo0509049
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C19 H18.5 Cl2 N3.5 Zn'
_chemical_formula_weight         432.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.261(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7371(7)
_cell_length_b                   8.9665(5)
_cell_length_c                   32.7695(17)
_cell_measurement_temperature    295(2)
_cell_volume                     3983.7(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.441
_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      'C 2/c'
_cod_original_formula_sum        'C19 H18.50 Cl2 N3.50 Zn'
_cod_database_code               4020484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 0.691351(13) 0.10437(2) 0.579730(6) 0.04315(8) Uani 1 1 d . . .
Cl1 Cl 0.83600(3) 0.01564(5) 0.609915(16) 0.05514(13) Uani 1 1 d . . .
Cl2 Cl 0.68542(5) 0.33885(6) 0.55964(2) 0.07412(17) Uani 1 1 d . . .
N1 N 0.57535(10) 0.06578(15) 0.61007(4) 0.0393(3) Uani 1 1 d . . .
N2 N 0.63617(10) -0.04928(16) 0.53631(4) 0.0427(3) Uani 1 1 d . . .
N3 N 0.58667(10) -0.18546(14) 0.59051(4) 0.0385(3) Uani 1 1 d . . .
N4 N 0.5000 -0.7604(4) 0.7500 0.0942(10) Uani 1 2 d S . .
C1 C 0.52963(14) 0.17667(19) 0.62725(6) 0.0481(4) Uani 1 1 d . . .
C2 C 0.44547(15) 0.1539(2) 0.64401(6) 0.0528(4) Uani 1 1 d . . .
C3 C 0.40551(14) 0.0129(2) 0.64245(6) 0.0536(4) Uani 1 1 d . . .
C4 C 0.45071(13) -0.10197(18) 0.62446(6) 0.0464(4) Uani 1 1 d . . .
C5 C 0.53613(11) -0.07161(17) 0.60839(5) 0.0363(3) Uani 1 1 d . . .
C6 C 0.65095(15) -0.0372(2) 0.49675(6) 0.0554(5) Uani 1 1 d . . .
C7 C 0.63425(18) -0.1521(3) 0.46944(6) 0.0662(5) Uani 1 1 d . . .
C8 C 0.59874(18) -0.2838(3) 0.48232(6) 0.0660(6) Uani 1 1 d . . .
C9 C 0.57999(15) -0.2976(2) 0.52225(6) 0.0538(4) Uani 1 1 d . . .
C10 C 0.60028(11) -0.17687(18) 0.54883(5) 0.0388(3) Uani 1 1 d . . .
C11 C 0.58755(13) -0.33463(18) 0.60958(5) 0.0443(4) Uani 1 1 d . . .
C12 C 0.62381(12) -0.32843(17) 0.65563(5) 0.0403(3) Uani 1 1 d . . .
C13 C 0.70495(13) -0.2422(2) 0.67158(6) 0.0504(4) Uani 1 1 d . . .
C14 C 0.74046(15) -0.2417(2) 0.71349(7) 0.0597(5) Uani 1 1 d . . .
C15 C 0.69679(16) -0.3264(2) 0.74080(6) 0.0582(5) Uani 1 1 d . . .
C16 C 0.61663(17) -0.4134(3) 0.72477(7) 0.0613(5) Uani 1 1 d . . .
C17 C 0.58066(14) -0.4142(2) 0.68269(6) 0.0524(4) Uani 1 1 d . . .
C18 C 0.7365(3) -0.3195(4) 0.78659(8) 0.0916(9) Uani 1 1 d . . .
C19 C 0.5000 -0.8852(5) 0.7500 0.0809(10) Uani 1 2 d S . .
C20 C 0.5000 -1.0441(7) 0.7500 0.156(3) Uani 1 2 d S . .
H1A H 0.5603 0.2770 0.6284 0.080 Uiso 1 1 d . . .
H2A H 0.4191 0.2370 0.6582 0.080 Uiso 1 1 d . . .
H3A H 0.3418 -0.0108 0.6522 0.080 Uiso 1 1 d . . .
H4A H 0.4188 -0.2036 0.6224 0.080 Uiso 1 1 d . . .
H6A H 0.6787 0.0572 0.4898 0.080 Uiso 1 1 d . . .
H7A H 0.6504 -0.1358 0.4425 0.080 Uiso 1 1 d . . .
H8A H 0.5838 -0.3690 0.4634 0.080 Uiso 1 1 d . . .
H9A H 0.5533 -0.3952 0.5319 0.080 Uiso 1 1 d . . .
H11A H 0.5243 -0.3836 0.6032 0.080 Uiso 1 1 d . . .
H11B H 0.6369 -0.3945 0.5986 0.080 Uiso 1 1 d . . .
H13A H 0.7325 -0.1872 0.6530 0.080 Uiso 1 1 d . . .
H14A H 0.7996 -0.1766 0.7231 0.080 Uiso 1 1 d . . .
H16A H 0.5904 -0.4725 0.7446 0.080 Uiso 1 1 d . . .
H17A H 0.5245 -0.4765 0.6733 0.080 Uiso 1 1 d . . .
H18A H 0.6922 -0.3558 0.7977 0.080 Uiso 1 1 d . . .
H18B H 0.7656 -0.2266 0.7965 0.080 Uiso 1 1 d . . .
H18C H 0.7882 -0.4132 0.7975 0.080 Uiso 1 1 d . . .
H20A H 0.4877 -1.1155 0.7304 0.080 Uiso 0.50 1 d P . .
H20B H 0.5172 -1.0827 0.7774 0.080 Uiso 0.50 1 d P . .
H20C H 0.5683 -1.0424 0.7469 0.080 Uiso 0.50 1 d P . .
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
Zn1 N2 2.0371(14) . ?
Zn1 N1 2.0390(14) . ?
Zn1 Cl2 2.2007(5) . ?
Zn1 Cl1 2.2197(5) . ?
N1 C5 1.342(2) . ?
N1 C1 1.347(2) . ?
N2 C10 1.336(2) . ?
N2 C6 1.348(2) . ?
N3 C10 1.410(2) . ?
N3 C5 1.414(2) . ?
N3 C11 1.476(2) . ?
N4 C19 1.118(5) . ?
C1 C2 1.373(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.388(2) . ?
C6 C7 1.359(3) . ?
C7 C8 1.370(3) . ?
C8 C9 1.379(3) . ?
C9 C10 1.389(2) . ?
C11 C12 1.512(2) . ?
C12 C17 1.378(2) . ?
C12 C13 1.388(2) . ?
C13 C14 1.382(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.382(3) . ?
C15 C18 1.513(3) . ?
C16 C17 1.388(3) . ?
C19 C20 1.425(7) . ?
