#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179041 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300397.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_4300397
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C16 H12 Cl Cu N5'
_chemical_formula_weight         373.30
_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                90.00
_cell_angle_beta                 95.929(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7002(5)
_cell_length_b                   7.8855(5)
_cell_length_c                   24.6440(16)
_cell_measurement_temperature    295(2)
_cell_volume                     1488.38(17)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.666
_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               4300397
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
Cu Cu 0.00602(6) 0.81734(5) 0.368635(17) 0.02882(15) Uani 1 1 d . . .
Cl Cl -0.27911(13) 0.87175(16) 0.34883(5) 0.0530(3) Uani 1 1 d . . .
N1 N 0.0539(4) 1.0182(4) 0.41912(12) 0.0309(7) Uani 1 1 d . . .
N2 N 0.2931(4) 0.8467(4) 0.45158(12) 0.0321(7) Uani 1 1 d . . .
N3 N 0.2187(4) 0.7482(4) 0.41404(11) 0.0266(6) Uani 1 1 d . . .
N4 N 0.0280(4) 0.5753(4) 0.34220(12) 0.0298(7) Uani 1 1 d . . .
N5 N -0.1169(4) 0.4118(4) 0.20463(12) 0.0316(7) Uani 1 1 d . . .
C1 C -0.0373(5) 1.1605(5) 0.42230(18) 0.0405(9) Uani 1 1 d . . .
H1A H -0.1351 1.1778 0.3975 0.049 Uiso 1 1 calc R . .
C2 C 0.0075(6) 1.2828(5) 0.4609(2) 0.0479(11) Uani 1 1 d . . .
H2A H -0.0581 1.3816 0.4619 0.058 Uiso 1 1 calc R . .
C3 C 0.1506(6) 1.2572(5) 0.49809(18) 0.0463(10) Uani 1 1 d . . .
H3A H 0.1810 1.3373 0.5251 0.056 Uiso 1 1 calc R . .
C4 C 0.2482(5) 1.1132(5) 0.49513(16) 0.0388(9) Uani 1 1 d . . .
H4A H 0.3466 1.0945 0.5196 0.047 Uiso 1 1 calc R . .
C5 C 0.1965(5) 0.9952(4) 0.45459(14) 0.0300(8) Uani 1 1 d . . .
C6 C 0.2851(5) 0.5944(4) 0.40273(14) 0.0273(7) Uani 1 1 d . . .
C7 C 0.4398(5) 0.5250(5) 0.42926(15) 0.0339(8) Uani 1 1 d . . .
H7A H 0.5051 0.5856 0.4566 0.041 Uiso 1 1 calc R . .
C8 C 0.4922(5) 0.3700(5) 0.41478(18) 0.0410(9) Uani 1 1 d . . .
H8A H 0.5936 0.3227 0.4323 0.049 Uiso 1 1 calc R . .
C9 C 0.3928(5) 0.2793(5) 0.37282(17) 0.0408(9) Uani 1 1 d . . .
H9A H 0.4309 0.1727 0.3631 0.049 Uiso 1 1 calc R . .
C10 C 0.2436(5) 0.3428(5) 0.34635(16) 0.0359(9) Uani 1 1 d . . .
H10A H 0.1831 0.2808 0.3184 0.043 Uiso 1 1 calc R . .
C11 C 0.1787(5) 0.5041(4) 0.36107(14) 0.0280(7) Uani 1 1 d . . .
C12 C -0.0781(5) 0.5059(5) 0.29759(14) 0.0305(8) Uani 1 1 d . . .
C13 C -0.2536(5) 0.4767(6) 0.30195(16) 0.0428(10) Uani 1 1 d . . .
H13A H -0.3009 0.4985 0.3345 0.051 Uiso 1 1 calc R . .
C14 C -0.3569(5) 0.4149(6) 0.25734(18) 0.0509(12) Uani 1 1 d . . .
H14A H -0.4751 0.3951 0.2594 0.061 Uiso 1 1 calc R . .
C15 C -0.2844(5) 0.3828(5) 0.20998(16) 0.0388(9) Uani 1 1 d . . .
H15A H -0.3551 0.3391 0.1804 0.047 Uiso 1 1 calc R . .
C16 C -0.0169(5) 0.4736(5) 0.24766(15) 0.0313(8) Uani 1 1 d . . .
H16A H 0.0998 0.4961 0.2439 0.038 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 N3 1.963(3) . ?
Cu N1 2.024(3) . ?
Cu N4 2.029(3) . ?
Cu N5 2.205(3) 2 ?
Cu Cl 2.2408(11) . ?
N1 C1 1.330(5) . ?
N1 C5 1.344(5) . ?
N2 N3 1.295(4) . ?
N2 C5 1.393(5) . ?
N3 C6 1.356(4) . ?
N4 C11 1.329(4) . ?
N4 C12 1.411(4) . ?
N5 C15 1.330(5) . ?
N5 C16 1.336(4) . ?
N5 Cu 2.205(3) 2_545 ?
C1 C2 1.374(6) . ?
C2 C3 1.373(6) . ?
C3 C4 1.368(6) . ?
C4 C5 1.393(5) . ?
C6 C7 1.409(5) . ?
C6 C11 1.435(5) . ?
C7 C8 1.347(5) . ?
C8 C9 1.415(6) . ?
C9 C10 1.357(6) . ?
C10 C11 1.427(5) . ?
C12 C16 1.386(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.378(5) . ?
C14 C15 1.368(6) . ?
