########################################################################### # # 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 . 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