#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100723.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_7100723
loop_
_publ_author_name
'Jalila Simaan'
'Christian Gaudin'
'Wadih Ghattas'
'Michel Giorgi'
'Marius Reglier'
'Antal Rockenbauer'
_publ_section_title
;
ACC-Oxidase like activity of a copper(II)-ACC complex in the
presence of hydrogen peroxide. Detection of a reaction intermediate at low
temperature.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515374c
_journal_year                    2006
_chemical_formula_sum            'C14 H16 Cl Cu N3 O7'
_chemical_formula_weight         437.295
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.8066(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.0940(1)
_cell_length_b                   19.5096(3)
_cell_length_c                   7.5502(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1737.14(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.672
_refine_diff_density_rms         0.065
_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      'P 21/c'
_cod_database_code               7100723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Cu1 Cu 0.80037(3) 0.053452(17) 0.77054(5) 0.03722(14) Uani 1 1 d . . .
Cl1 Cl 0.64666(6) 0.01809(4) 0.29182(11) 0.0446(2) Uani 1 1 d D . .
O1 O 0.9050(2) -0.13603(12) 0.8613(4) 0.0624(7) Uani 1 1 d . . .
O2 O 0.89616(18) -0.02585(11) 0.7992(4) 0.0485(6) Uani 1 1 d . . .
O3 O 0.6058(3) 0.05013(19) 0.1211(4) 0.0839(10) Uani 1 1 d . A .
O4 O 0.5805(4) 0.0502(3) 0.4097(7) 0.0644(13) Uiso 0.60 1 d PD A 1
O5 O 0.6195(6) -0.0535(3) 0.2798(9) 0.0851(17) Uiso 0.60 1 d PD A 1
O6 O 0.7641(4) 0.0253(3) 0.3728(7) 0.0648(14) Uiso 0.60 1 d PD A 1
O7 O 0.5943(11) -0.0380(6) 0.357(2) 0.070(4) Uiso 0.20 1 d PD A 2
O8 O 0.7577(8) -0.0026(6) 0.2646(19) 0.061(3) Uiso 0.20 1 d PD A 2
O9 O 0.6622(14) 0.0739(6) 0.417(2) 0.090(5) Uiso 0.20 1 d PD A 2
O10 O 0.5682(7) 0.0153(6) 0.4062(13) 0.040(2) Uiso 0.20 1 d PD A 3
O11 O 0.6672(15) -0.0472(6) 0.226(3) 0.103(7) Uiso 0.20 1 d PD A 3
O12 O 0.7473(8) 0.0542(6) 0.3763(15) 0.044(3) Uiso 0.20 1 d PD A 3
O13 O 0.86417(19) 0.09408(13) 1.0794(3) 0.0512(6) Uani 1 1 d . . .
H13A H 0.8437 0.0656 1.1537 0.061 Uiso 1 1 d R . .
H13B H 0.9399 0.0895 1.1051 0.061 Uiso 1 1 d R . .
N1 N 0.6775(2) -0.01271(12) 0.7938(3) 0.0339(5) Uani 1 1 d . . .
H1A H 0.6208 -0.0094 0.6884 0.041 Uiso 1 1 d R . .
H1B H 0.6539 0.0009 0.9010 0.041 Uiso 1 1 d R . .
N2 N 0.9168(2) 0.11258(13) 0.6992(4) 0.0374(6) Uani 1 1 d . . .
N3 N 0.7123(2) 0.14173(13) 0.7350(4) 0.0378(6) Uani 1 1 d . . .
C1 C 0.8514(3) -0.08283(15) 0.8272(4) 0.0392(7) Uani 1 1 d . . .
C2 C 0.7258(3) -0.08195(15) 0.8115(4) 0.0353(6) Uani 1 1 d . . .
C3 C 0.6742(3) -0.13573(19) 0.9096(6) 0.0599(10) Uani 1 1 d . . .
H3A H 0.7194 -0.1645 0.9821 0.072 Uiso 1 1 d R . .
H3B H 0.6038 -0.1213 0.9618 0.072 Uiso 1 1 d R . .
C4 C 0.6592(4) -0.14032(19) 0.7096(6) 0.0614(10) Uani 1 1 d . . .
H4A H 0.7056 -0.1758 0.6546 0.074 Uiso 1 1 d R . .
H4B H 0.5868 -0.1268 0.6353 0.074 Uiso 1 1 d R . .
C5 C 1.0170(3) 0.09167(17) 0.6728(5) 0.0484(8) Uani 1 1 d . . .
H5 H 1.0304 0.0462 0.6813 0.058 Uiso 1 1 d R . .
C6 C 1.0927(3) 0.1358(2) 0.6217(6) 0.0554(9) Uani 1 1 d . . .
H6 H 1.1628 0.1186 0.6012 0.066 Uiso 1 1 d R . .
C7 C 1.0653(3) 0.20409(19) 0.6020(6) 0.0578(10) Uani 1 1 d . . .
H7 H 1.1175 0.2368 0.5645 0.069 Uiso 1 1 d R . .
C8 C 0.9619(3) 0.22666(17) 0.6302(5) 0.0504(8) Uani 1 1 d . . .
H8 H 0.9462 0.2768 0.6139 0.061 Uiso 1 1 d R . .
C9 C 0.8885(3) 0.17927(15) 0.6778(4) 0.0362(6) Uani 1 1 d . . .
C10 C 0.7739(3) 0.19608(15) 0.7038(4) 0.0365(6) Uani 1 1 d . . .
C11 C 0.7302(3) 0.26184(17) 0.6955(5) 0.0481(8) Uani 1 1 d . . .
H11 H 0.7776 0.3027 0.6819 0.058 Uiso 1 1 d R . .
C12 C 0.6203(3) 0.27131(18) 0.7149(6) 0.0560(9) Uani 1 1 d . . .
H12 H 0.5876 0.3119 0.7061 0.067 Uiso 1 1 d R . .
C13 C 0.5574(3) 0.21534(19) 0.7423(5) 0.0529(9) Uani 1 1 d . . .
H13 H 0.4806 0.2228 0.7564 0.063 Uiso 1 1 d R . .
C14 C 0.6059(3) 0.15117(17) 0.7526(5) 0.0453(8) Uani 1 1 d . . .
H14 H 0.5574 0.1083 0.7661 0.054 Uiso 1 1 d 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
Cu1 O2 1.916(2) . ?
Cu1 N2 1.985(3) . ?
Cu1 N1 2.005(2) . ?
Cu1 N3 2.011(3) . ?
Cu1 O13 2.421(3) . ?
Cl1 O7 1.407(8) . ?
Cl1 O11 1.410(8) . ?
Cl1 O10 1.418(7) . ?
Cl1 O3 1.419(3) . ?
Cl1 O6 1.424(4) . ?
Cl1 O9 1.425(8) . ?
Cl1 O12 1.429(7) . ?
Cl1 O5 1.432(5) . ?
Cl1 O8 1.460(7) . ?
Cl1 O4 1.463(4) . ?
O1 C1 1.220(4) . ?
O2 C1 1.274(4) . ?
O13 H13A 0.8638 . ?
O13 H13B 0.8979 . ?
N1 C2 1.466(4) . ?
N1 H1A 0.9306 . ?
N1 H1B 0.9532 . ?
N2 C5 1.335(4) . ?
N2 C9 1.346(4) . ?
N3 C14 1.336(4) . ?
N3 C10 1.346(4) . ?
C1 C2 1.498(4) . ?
C2 C3 1.498(4) . ?
C2 C4 1.504(4) . ?
C3 C4 1.483(6) . ?
C3 H3A 0.8833 . ?
C3 H3B 1.0529 . ?
C4 H4A 1.0348 . ?
C4 H4B 0.9661 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9011 . ?
C6 C7 1.373(5) . ?
C6 H6 0.9554 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9827 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9981 . ?
C9 C10 1.480(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.381(5) . ?
C11 H11 1.0004 . ?
C12 C13 1.373(5) . ?
C12 H12 0.8816 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9693 . ?
C14 H14 1.0402 . ?
