#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004775.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_2004775
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	806
_journal_page_last    	807
_publ_section_title
;
Diperchlorato[(1RS,4RS,5SR,7RS,8SR,11SR,12RS,14SR)-
(5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)copper(II)
;
_chemical_formula_iupac    	'[Cu (C14 H32 N4) (Cl O4)2]'
_chemical_formula_moiety    	'C14 H32 Cl2 Cu1 N4 O8'
_chemical_formula_sum            'C14 H32 Cl2 Cu N4 O8'
_[local]_cod_chemical_formula_sum_orig 'C14 H32 Cl2 Cu1 N4 O8'
_chemical_formula_weight    	518.9
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'x,1/2-y,1/2+z'
'-x,-1/2+y,-1/2-z'
_cell_length_a    	8.678(3)
_cell_length_b    	16.152(2)
_cell_length_c    	8.421(1)
_cell_angle_alpha    	90
_cell_angle_beta    	112.75(1)
_cell_angle_gamma    	90
_cell_volume    	1088.4(5)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.583
_cell_measurement_temperature    	300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .5 .5 0 .032(1)
Cl(1) .2686(2) .4615(1) .2687(2) .069(1)
N(1) .3414(4) .4321(2) -.1975(4) .040(1)
N(2) .6776(4) .4103(2) .0786(4) .041(1)
O(1) .3929(5) .4378(2) .2149(5) .082(2)
O(2) .2487(9) .5484(3) .2494(9) .152(4)
O(3) .2706(10) .4355(4) .4154(7) .164(4)
O(4) .1158(6) .4237(4) .1394(9) .140(3)
C(1) .3287(6) .3419(3) -.1653(6) .054(2)
C(2) .4983(7) .3029(3) -.1128(6) .060(2)
C(3) .6236(6) .3226(2) .0660(6) .052(2)
C(4) .1777(5) .4748(3) -.2565(5) .054(2)
C(5) .2019(8) .3000(4) -.3258(8) .092(3)
C(6) .7742(8) .2634(3) .1149(9) .089(3)
C(7) .7903(5) .4337(3) .2536(5) .055(2)
H(1) .3761 .4365 -.2946 .080
H(2) .7365 .4152 .0108 .080
H(1A) .2807 .3401 -.0789 .080
H(2A) .5355 .3162 -.2128 .080
H(2B) .4760 .2447 -.1158 .080
H(3A) .5609 .3194 .1422 .080
H(4A) .1278 .4625 -.1749 .080
H(4B) .1059 .4561 -.3717 .080
H(5A) .2434 .3022 -.4185 .080
H(5B) .1984 .2431 -.2967 .080
H(5C) .0755 .3087 -.3381 .080
H(6A) .8314 .2758 .0635 .080
H(6B) .7230 .2127 .0957 .080
H(6C) .8364 .2620 .2596 .080
H(7A) .7464 .4250 .3373 .080
H(7B) .8952 .4037 .2856 .080