
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2012  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_ACEOXM
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACEOXM
_chemical_formula_sum 'C3 H7 N1 O1'
_chemical_formula_moiety
;
C3 H7 N1 O1
;
_journal_coeditor_code "IUCr A00487"
_journal_coden_Cambridge 1
_journal_volume 4
_journal_year 1951
_journal_page_first 450
_journal_name_full 'Acta Crystallogr. '
loop_
_publ_author_name
"T.K.Bierlein"
"E.C.Lingafelter"
_chemical_name_systematic
;
Acetoxime
;
_cell_volume    684.382
_exptl_crystal_density_diffrn 1.057
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.2
_refine_ls_wR_factor_gt 0.2
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 63/m'
_symmetry_Int_Tables_number 176
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,1/2+z
5 y,-x+y,1/2+z
6 x-y,x,1/2+z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 x,y,-1/2-z
11 -y,x-y,-1/2-z
12 -x+y,-x,-1/2-z
_cell_length_a 10.61
_cell_length_b 10.61
_cell_length_c 7.02
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
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
O1 O 0.43200 0.24500 0.25000
N1 N 0.47400 0.14300 0.25000
C1 C 0.36200 0.01300 0.25000
C2 C 0.20300 -0.03700 0.25000
C3 C 0.40300 -0.10800 0.25000
#END
