
###########################################################################
#
#                 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_DUSFIG
_audit_creation_date 1987-06-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DUSFIG
_chemical_formula_sum 'C30 H30 Lu2'
_chemical_formula_moiety
;
(C30 H30 Lu2)n
;
_journal_coden_Cambridge 179
_journal_volume 25
_journal_year 1986
_journal_page_first 656
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"S.H.Eggers"
"H.Schultze"
"J.Kopf"
"R.D.Fischer"
_chemical_name_systematic
;
catena-bis(bis(η⁵-Cyclopentadienyl)-(μ₂-σ¹,σ¹-cyclopentadienyl)-lu
tetium(iii))
;
_cell_volume   1171.264
_exptl_crystal_density_diffrn 2.1
_exptl_special_details
;
Isomorphous with the scandium analogue

;
_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 0.033
_refine_ls_wR_factor_gt 0.033
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c 21'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 -x,1/2+y,z
4 x,1/2-y,1/2+z
_cell_length_a 13.178(4)
_cell_length_b 8.930(1)
_cell_length_c 9.953(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Lu 1.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Lu1 Lu 0.2511(1) 0.4536(1) 0.24000
C1 C 0.4408(12) 0.4671(19) 0.1633(25)
C2 C 0.4405(14) 0.5146(29) 0.2877(22)
C3 C 0.3829(17) 0.6618(33) 0.3025(26)
C4 C 0.3476(15) 0.6850(22) 0.1642(28)
C5 C 0.384(1) 0.5665(18) 0.0833(17)
C6 C 0.1283(11) 0.5497(20) 0.4292(19)
C7 C 0.0723(10) 0.4383(16) 0.3552(20)
C8 C 0.0542(10) 0.4832(16) 0.2265(23)
C9 C 0.0970(11) 0.6329(18) 0.2076(14)
C10 C 0.1403(12) 0.6750(18) 0.3392(21)
C11 C 0.2036(10) 0.2815(16) 0.0495(14)
C12 C 0.2962(9) 0.2159(14) -0.0016(18)
C13 C 0.3209(11) 0.2184(15) 0.3743(15)
C14 C 0.2421(13) 0.1105(18) 0.3468(13)
C15 C 0.1715(11) 0.3888(15) -0.0509(14)
C13C* C 0.3209(11) 0.2816(15) -0.1257(15)
C12C C 0.2962(9) 0.2841(14) 0.4984(18)
C15C C 0.1715(11) 0.1112(15) 0.4491(14)
C14C* C 0.2421(13) 0.3895(18) -0.1532(13)
Lu1C* Lu 0.2511(1) 0.0464(1) -0.26000
C11C C 0.2036(10) 0.2185(16) 0.5495(14)
C1C* C 0.4408(12) 0.0329(19) -0.3367(25)
C2C* C 0.4405(14) -0.0146(29) -0.2123(22)
C3C* C 0.3829(17) -0.1618(33) -0.1975(26)
C4C* C 0.3476(15) -0.1850(22) -0.3358(28)
C5C* C 0.384(1) -0.0665(18) -0.4167(17)
C6C* C 0.1283(11) -0.0497(20) -0.0708(19)
C7C* C 0.0723(10) 0.0617(16) -0.1448(20)
C8C* C 0.0542(10) 0.0168(16) -0.2735(23)
C9C* C 0.0970(11) -0.1329(18) -0.2924(14)
C10C* C 0.1403(12) -0.1750(18) -0.1608(21)
C11C* C 0.2036(10) 0.2185(16) -0.4505(14)
Lu1C Lu 0.2511(1) 0.0464(1) 0.74000
#END
