#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101057.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_4101057
loop_
_publ_author_name
'Patrick Gamez'
_publ_section_title
;
The Square-planar [CuII(pyrimol)Cl] complex acts as an efficient cytotoxic DNA
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056970+
_journal_year                    2006
_chemical_formula_sum            'C13 H13 Cl Cu N2 O2'
_chemical_formula_weight         328.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.6180(10)
_cell_angle_beta                 101.2460(10)
_cell_angle_gamma                109.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   6.77100(10)
_cell_length_b                   8.8023(2)
_cell_length_c                   12.3546(2)
_cell_measurement_temperature    293(2)
_cell_volume                     656.54(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.660
_cod_database_code               4101057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 0.65385(3) 0.05514(2) 0.328510(17) 0.03224(9) Uani 1 1 d . . .
Cl Cl 0.64295(10) 0.21461(7) 0.20922(5) 0.05423(15) Uani 1 1 d . . .
O1 O 0.8140(2) 0.23582(15) 0.46487(11) 0.0379(3) Uani 1 1 d . . .
O2 O 0.7706(3) 0.5436(2) 0.54410(17) 0.0525(4) Uani 1 1 d . . .
H21 H 0.765(5) 0.454(4) 0.508(3) 0.064(8) Uiso 1 1 d . . .
H22 H 0.895(6) 0.604(5) 0.560(3) 0.087(11) Uiso 1 1 d . . .
N1 N 0.4980(2) -0.17369(18) 0.21753(12) 0.0324(3) Uani 1 1 d . . .
N2 N 0.6685(2) -0.08512(17) 0.43473(12) 0.0278(3) Uani 1 1 d . . .
C1 C 0.5849(3) -0.2435(2) 0.39342(15) 0.0310(3) Uani 1 1 d . . .
H1 H 0.595(3) -0.323(3) 0.4330(17) 0.028(5) Uiso 1 1 d . . .
C11 C 0.4829(3) -0.2989(2) 0.27019(14) 0.0310(3) Uani 1 1 d . . .
C12 C 0.3827(4) -0.4653(2) 0.21132(17) 0.0441(4) Uani 1 1 d . . .
H12 H 0.3744 -0.5493 0.2491 0.053 Uiso 1 1 calc R . .
C13 C 0.2948(4) -0.5036(3) 0.09419(19) 0.0581(6) Uani 1 1 d . . .
H13 H 0.2263 -0.6145 0.0522 0.070 Uiso 1 1 calc R . .
C14 C 0.3094(4) -0.3776(3) 0.04061(18) 0.0547(6) Uani 1 1 d . . .
H14 H 0.2506 -0.4021 -0.0378 0.066 Uiso 1 1 calc R . .
C15 C 0.4127(3) -0.2131(3) 0.10462(16) 0.0426(4) Uani 1 1 d . . .
H15 H 0.4230 -0.1277 0.0680 0.051 Uiso 1 1 calc R . .
C21 C 0.7800(3) 0.0068(2) 0.54746(14) 0.0290(3) Uani 1 1 d . . .
C22 C 0.8572(3) 0.1802(2) 0.55680(15) 0.0310(3) Uani 1 1 d . . .
C23 C 0.9788(3) 0.2877(2) 0.66502(16) 0.0372(4) Uani 1 1 d . . .
H23 H 1.0352 0.4029 0.6745 0.045 Uiso 1 1 calc R . .
C24 C 1.0138(3) 0.2214(2) 0.75685(16) 0.0397(4) Uani 1 1 d . . .
H24 H 1.0946 0.2943 0.8278 0.048 Uiso 1 1 calc R . .
C25 C 0.9331(3) 0.0487(2) 0.74839(16) 0.0378(4) Uani 1 1 d . . .
C26 C 0.8155(3) -0.0582(2) 0.64123(16) 0.0344(4) Uani 1 1 d . . .
H26 H 0.7607 -0.1733 0.6322 0.041 Uiso 1 1 calc R . .
C27 C 0.9672(4) -0.0166(3) 0.85241(18) 0.0527(5) Uani 1 1 d . . .
H27A H 0.8339 -0.0521 0.8747 0.079 Uiso 1 1 calc R . .
H27B H 1.0801 0.0703 0.9136 0.079 Uiso 1 1 calc R . .
H27C H 1.0094 -0.1095 0.8354 0.079 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
Cu O1 1.9383(13) . ?
Cu N2 1.9573(14) . ?
Cu N1 2.0275(14) . ?
Cu Cl 2.2062(5) . ?
O1 C22 1.330(2) . ?
O2 H21 0.82(3) . ?
O2 H22 0.79(4) . ?
N1 C15 1.337(2) . ?
N1 C11 1.355(2) . ?
N2 C1 1.278(2) . ?
N2 C21 1.400(2) . ?
C1 C11 1.464(2) . ?
C1 H1 0.93(2) . ?
C11 C12 1.381(2) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 C26 1.391(2) . ?
C21 C22 1.410(2) . ?
C22 C23 1.406(2) . ?
C23 C24 1.376(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(3) . ?
C25 C27 1.502(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
