
###########################################################################
#
#                 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_URACEN10
_audit_creation_date 1972-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD URACEN10
_chemical_formula_sum 'C16 H16 U1'
_chemical_formula_moiety
;
C16 H16 U1
;
_journal_coden_Cambridge 9
_journal_volume 11
_journal_year 1972
_journal_page_first 1083
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"A.Avdeef"
"K.N.Raymond"
"K.O.Hodgson"
"A.Zalkin"
_chemical_name_systematic
;
bis(Cyclo-octatetraenyl) uranium(iv)
;
_cell_volume    648.316
_exptl_crystal_density_diffrn 2.29
_exptl_special_details
;
C1 y 0.02049, not 0.2049

;
_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 0.021
_refine_ls_wR_factor_gt 0.021
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 7.084(3)
_cell_length_b 8.710(3)
_cell_length_c 10.631(5)
_cell_angle_alpha 90
_cell_angle_beta 98.75(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
U 1.60
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.26550 0.02049 0.20700
C2 C 0.33970 0.09360 0.10920
C3 C 0.28170 0.20250 0.02210
C4 C 0.11540 0.28640 -0.01150
C5 C -0.06460 0.29510 0.03360
C6 C -0.14400 0.21840 0.12960
C7 C -0.08530 0.11060 0.21620
C8 C 0.08290 0.02610 0.25050
H1 H 0.34350 0.05100 0.25400
H2 H 0.45900 0.06200 0.10500
H3 H 0.37000 0.22500 -0.02800
H4 H 0.12300 0.34800 0.07400
H5 H -0.14800 0.36400 0.00800
H6 H -0.26500 0.25000 0.13400
H7 H -0.17700 0.08900 0.26400
H8 H 0.08000 0.04100 0.31600
U1 U 0.00000 0.00000 0.00000
C1B C -0.26550 -0.02049 -0.20700
C2B C -0.33970 -0.09360 -0.10920
C3B C -0.28170 -0.20250 -0.02210
C4B C -0.11540 -0.28640 0.01150
C5B C 0.06460 -0.29510 -0.03360
C6B C 0.14400 -0.21840 -0.12960
C7B C 0.08530 -0.11060 -0.21620
C8B C -0.08290 -0.02610 -0.25050
H1B H -0.34350 -0.05100 -0.25400
H2B H -0.45900 -0.06200 -0.10500
H3B H -0.37000 -0.22500 0.02800
H4B H -0.12300 -0.34800 -0.07400
H5B H 0.14800 -0.36400 -0.00800
H6B H 0.26500 -0.25000 -0.13400
H7B H 0.17700 -0.08900 -0.26400
H8B H -0.08000 -0.04100 -0.31600
#END
