
###########################################################################
#
#                 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_DOXHON
_audit_creation_date 1987-06-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DOXHON
_chemical_formula_sum 'C15 H15 La1'
_chemical_formula_moiety
;
(C15 H15 La1)n
;
_journal_coden_Cambridge 579
_journal_volume 5
_journal_year 1986
_journal_page_first 383
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"S.H.Eggers"
"J.Kopf"
"R.D.Fischer"
_chemical_name_systematic
;
catena-((μ₂-η⁵,η²-Cyclopentadienyl)-bis(η⁵-cyclopentadienyl)-lanth
anum(iii))
;
_cell_volume    631.804
_exptl_crystal_colour 'yellowish'
_exptl_crystal_density_diffrn 1.757
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
Cyclopentadienyl rings in the polymeric chain are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0771
_refine_ls_wR_factor_gt 0.0771
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.427(5)
_cell_length_b 9.848(5)
_cell_length_c 8.456(6)
_cell_angle_alpha 90
_cell_angle_beta 115.80(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
La 1.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La1 La 0.1779(1) 0.00000 0.1740(1)
C1 C 0.5098(6) 0.1237(6) 0.1902(6)
C2 C 0.4329(6) 0.0556(6) 0.0295(6)
C3 C 0.4169(6) -0.0809(6) 0.0641(6)
C4 C 0.4837(6) -0.0967(6) 0.2458(6)
C5 C 0.5412(6) 0.0311(6) 0.3243(6)
C6 C -0.0354(6) 0.2547(6) 0.0632(6)
C7 C 0.0691(6) 0.2603(6) -0.0272(6)
C8 C 0.0133(6) 0.1572(6) -0.1545(6)
C9 C -0.1253(6) 0.0882(6) -0.1419(6)
C10 C -0.1554(6) 0.1477(6) -0.0075(6)
C11 C 0.1010(6) 0.0911(6) 0.4590(6)
C12 C 0.0363(6) -0.0421(6) 0.4218(6)
C13 C 0.1790(6) -0.1289(6) 0.4656(6)
C14 C 0.3340(6) -0.0502(6) 0.5266(6)
C15 C 0.2835(6) 0.0862(6) 0.5254(6)
H1 H 0.5368(6) 0.2189(6) 0.2059(6)
H2 H 0.3978(6) 0.0954(6) -0.0845(6)
H3 H 0.3682(6) -0.1515(6) -0.0220(6)
H4 H 0.4887(6) -0.1801(6) 0.3065(6)
H5 H 0.5930(6) 0.0501(6) 0.4479(6)
H6 H -0.0262(6) 0.3133(6) 0.1575(6)
H7 H 0.1626(6) 0.3239(6) -0.0062(6)
H8 H 0.0619(6) 0.1378(6) -0.2358(6)
H9 H -0.1887(6) 0.0126(6) -0.2132(6)
H10 H -0.2432(6) 0.1204(6) 0.0297(6)
H11 H 0.0316(6) 0.1717(6) 0.4425(6)
H12 H -0.0853(6) -0.0686(6) 0.3757(6)
H13 H 0.1733(6) -0.2260(6) 0.4535(6)
H14 H 0.4521(6) -0.0836(6) 0.5653(6)
H15 H 0.3621(6) 0.1626(6) 0.5613(6)
C6A* C 0.0354(6) -0.2453(6) -0.0632(6)
C7A* C -0.0691(6) -0.2397(6) 0.0272(6)
La1A La -0.1779(1) 0.50000 -0.1740(1)
H6A* H 0.0262(6) -0.1867(6) -0.1575(6)
H7A* H -0.1626(6) -0.1761(6) 0.0062(6)
#END
