#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005715.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_2005715
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	2987
_journal_page_last    	2989
_publ_section_title
;
[2,2'-Oxybis(1,1,1,3,3,3-hexafluoro-2-propanolato-O)](N,N,N',N'-
tetramethylethylenediamine-N,N')copper(II) Hemibenzene Solvate
;
_chemical_formula_iupac    	'[Cu (C6 F12 O3) (C6 H6 N2)], 0.5C6 H6'
_chemical_formula_moiety    	'[Cu (C6 H6 N2) (C6 F12 O3)], 0.5C6 H6'
_chemical_formula_sum    	'C15 H19 Cu F12 N2 O3'
_chemical_formula_weight    	566.86
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a    	10.020(3)
_cell_length_b    	15.493(4)
_cell_length_c    	13.851(5)
_cell_angle_alpha    	90.00
_cell_angle_beta    	93.81(3)
_cell_angle_gamma    	90.00
_cell_volume    	2145.5(11)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.755
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    Cu1 1 0.20727(4) 0.84773(3) 0.73942(3) 0.02676(13)
    O1 1 0.0872(3) 0.7714(2) 0.7961(2) 0.0370(7)
    O2 1 0.0758(2) 0.9346(2) 0.7200(2) 0.0322(6)
    O3 1 -0.1048(2) 0.8616(2) 0.7868(2) 0.0336(6)
    N1 1 0.3420(3) 0.9212(2) 0.6746(2) 0.0327(7)
    N2 1 0.3560(3) 0.7601(2) 0.7597(2) 0.0354(8)
    C1 1 -0.0538(3) 0.9152(2) 0.7133(3) 0.0306(8)
    C2 1 -0.0942(4) 0.8709(3) 0.6149(3) 0.0436(11)
    C3 1 -0.1351(4) 0.9996(3) 0.7242(3) 0.0410(10)
    C4 1 -0.0188(4) 0.8004(3) 0.8386(3) 0.0352(9)
    C5 1 0.0230(4) 0.8433(3) 0.9372(3) 0.0465(11)
    C6 1 -0.1155(5) 0.7241(3) 0.8523(4) 0.0488(12)
    C7 1 0.4558(4) 0.8638(3) 0.6541(3) 0.0443(11)
    H7A 1 0.5350 0.8983 0.6458 0.049
    H7B 1 0.4347 0.8322 0.5946 0.049
    C8 1 0.4829(4) 0.8015(3) 0.7361(4) 0.0481(12)
    H8A 1 0.5459 0.7579 0.7178 0.053
    H8B 1 0.5220 0.8319 0.7923 0.053
    C9 1 0.2887(5) 0.9620(3) 0.5839(3) 0.0579(14)
    H9A 1 0.2617 0.9180 0.5378 0.064
    H9B 1 0.3566 0.9973 0.5583 0.064
    H9C 1 0.2129 0.9971 0.5966 0.064
    C10 1 0.3834(5) 0.9888(3) 0.7454(4) 0.0575(13)
    H10A 1 0.4181 0.9623 0.8045 0.063
    H10B 1 0.3076 1.0239 0.7580 0.063
    H10C 1 0.4513 1.0241 0.7197 0.063
    C11 1 0.3208(5) 0.6889(3) 0.6913(4) 0.0554(13)
    H11A 1 0.2384 0.6628 0.7078 0.061
    H11B 1 0.3906 0.6464 0.6952 0.061
    H11C 1 0.3106 0.7113 0.6267 0.061
    C12 1 0.3696(5) 0.7245(3) 0.8592(3) 0.0600(14)
    H12A 1 0.2870 0.6977 0.8741 0.066
    H12B 1 0.3906 0.7703 0.9043 0.066
    H12C 1 0.4400 0.6824 0.8635 0.066
    F1 1 -0.2211(3) 0.8457(2) 0.6058(2) 0.0820(10)
    F2 1 -0.0741(3) 0.9228(2) 0.5410(2) 0.0723(9)
    F3 1 -0.0203(3) 0.8016(2) 0.6018(2) 0.0647(8)
    F4 1 -0.1086(3) 1.0575(2) 0.6572(2) 0.0639(8)
    F5 1 -0.1047(3) 1.0352(2) 0.8092(2) 0.0610(8)
    F6 1 -0.2672(2) 0.9872(2) 0.7176(2) 0.0648(8)
    F7 1 -0.2205(3) 0.7448(2) 0.9020(2) 0.0722(9)
    F8 1 -0.0541(3) 0.6585(2) 0.8994(2) 0.0658(8)
    F9 1 -0.1627(3) 0.6938(2) 0.7678(2) 0.0707(9)
    F10 1 0.0765(3) 0.7860(2) 1.0002(2) 0.0732(9)
    F11 1 0.1149(3) 0.9033(2) 0.9273(2) 0.0684(9)
    F12 1 -0.0766(3) 0.8804(2) 0.9800(2) 0.0768(9)
    C1S 1 0.5681(7) 1.0661(4) 0.9606(4) 0.076(2)
    H1SA 1 0.6152 1.1135 0.9334 0.080
    C2S 1 0.4428(7) 1.0792(4) 0.9916(5) 0.075(2)
    H2SA 1 0.4015 1.1350 0.9853 0.080
    C3S 1 0.3759(5) 1.0139(6) 1.0309(4) 0.077(2)
    H3SA 1 0.2885 1.0233 1.0530 0.080
_cod_database_code 2005715