
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from an entry in the Cambridge 
#  Structural Database and will include bibliographic, chemical, crystal, 
#  experimental, refinement, and atomic coordinate data, as available.
#     
#  Copyright  2006  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_ABOBAU
_audit_creation_date 2001-10-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ABOBAU
_database_code_depnum_ccdc_archive 'CCDC 147721'
_chemical_formula_sum 'C13 H22 Cu1 N2 O3'
_chemical_formula_moiety
;
C13 H20 Cu1 N2 O2,H2 O1
;
_journal_coden_Cambridge 580
_journal_volume 20
_journal_year 2001
_journal_page_first 657
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Yue-Peng Cai"
"Cheng-Yong Su"
"An-wu Xu"
"Bei-Sheng Kang"
"Ye-Xiang Tong"
"Han-Qin Liu"
"Sun Jie"
_chemical_name_systematic
;
(N,N'-bis(4-oxypent-3-en-2-ylidene)propane-1,3-diamine)-copper(ii) monohydrate
;
_chemical_name_common
;
(bis(Acetylacetone)trimethylenediimine)-copper(ii) monohydrate
;
_cell_volume    733.368
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.439
_exptl_crystal_description 'prismatic'
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.037
_refine_ls_wR_factor_gt 0.037
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.154(2)
_cell_length_b 10.520(2)
_cell_length_c 8.125(2)
_cell_angle_alpha 99.30(2)
_cell_angle_beta 109.42(2)
_cell_angle_gamma 109.66(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.20761(4) 0.65105(3) 0.41306(4)
O1 O 0.4125(2) 0.6749(2) 0.5651(3)
O2 O 0.1662(2) 0.4540(2) 0.3821(3)
O3 O 0.4141(4) 0.3916(3) 0.6360(4)
N1 N 0.2759(3) 0.8588(2) 0.4883(3)
N2 N -0.0004(3) 0.6016(3) 0.2309(3)
C1 C 0.5053(3) 0.7766(4) 0.7159(4)
C2 C 0.4900(4) 0.8993(3) 0.7659(4)
C3 C 0.3871(4) 0.9441(3) 0.6484(4)
C4 C 0.1953(4) 0.9244(3) 0.3678(4)
C5 C 0.1104(4) 0.8294(4) 0.1723(4)
C6 C -0.0332(4) 0.7033(4) 0.1350(4)
C7 C -0.1179(3) 0.4827(3) 0.1942(4)
C8 C -0.1036(4) 0.3670(3) 0.2561(4)
C9 C 0.0322(4) 0.3549(3) 0.3320(4)
C10 C 0.6380(4) 0.7538(4) 0.8381(5)
C11 C 0.4161(5) 1.0961(4) 0.7141(5)
C12 C -0.2792(4) 0.4596(4) 0.0762(5)
C13 C 0.0299(4) 0.2155(4) 0.3579(5)
H1 H 0.57000 0.96790 0.87610
H2 H 0.27770 1.01670 0.37250
H3 H 0.11360 0.93420 0.40360
H4 H 0.08680 0.88660 0.10130
H5 H 0.18210 0.80470 0.14270
H6 H -0.09750 0.73520 0.17360
H7 H -0.08390 0.65570 0.00620
H8 H -0.19500 0.29080 0.23220
H9 H 0.59980 0.67630 0.88130
H10 H 0.69300 0.73320 0.77140
H11 H 0.70440 0.83690 0.94010
H12 H 0.48150 1.13420 0.84190
H13 H 0.46370 1.14810 0.64930
H14 H 0.32110 1.10230 0.69450
H15 H -0.30460 0.52790 0.12230
H16 H -0.28110 0.47090 -0.04480
H17 H -0.35610 0.36870 0.07380
H18 H -0.07330 0.14970 0.32110
H19 H 0.07240 0.17890 0.28320
H20 H 0.08870 0.22910 0.48210
H21 H 0.37370 0.43850 0.57710
H22 H 0.49180 0.40170 0.58930
#END
