
###########################################################################
#
#                 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.
# 
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#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
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data_CSD_CIF_CYPESM02
_audit_creation_date 1992-09-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CYPESM02
_database_code_depnum_ccdc_fiz 'CSD 51485'
_chemical_formula_sum 'C15 H15 Sm1'
_chemical_formula_moiety
;
C15 H15 Sm1
;
_journal_coden_Cambridge 1078
_journal_year 1992
_journal_name_full 'Private Communication '
loop_
_publ_author_name
"S.Eggers"
"W.Hinrichs"
"J.Kopf"
"R.D.Fischer"
"Li Xing-Fu"
_chemical_name_systematic
;
tris(η⁵-Cyclopentadienyl)-samarium(iii)
;
_cell_volume   1217.339
_exptl_crystal_density_diffrn 1.89
_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 0.064
_refine_ls_wR_factor_gt 0.064
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b n m'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 1/2+x,1/2-y,1/2+z
4 -x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -1/2-x,-1/2+y,-1/2-z
8 x,y,-1/2-z
_cell_length_a 8.772(3)
_cell_length_b 9.795(2)
_cell_length_c 14.168(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Sm 1.80
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.4259(1) 0.2427(1) 0.25000
C1 C 0.5926(4) 0.3625(4) 0.1131(4)
C2 C 0.4554(4) 0.3382(4) 0.0646(4)
C3 C 0.4365(4) 0.1986(4) 0.0537(4)
C4 C 0.5626(4) 0.1344(4) 0.0924(4)
C5 C 0.6601(4) 0.2335(4) 0.1310(4)
C6 C 0.1124(4) 0.1995(4) 0.25000
C7 C 0.1631(4) 0.1296(4) 0.3289(4)
C8 C 0.2510(4) 0.0193(4) 0.2983(4)
C1G* C 0.5926(4) 0.3625(4) 0.3869(4)
C2G* C 0.4554(4) 0.3382(4) 0.4354(4)
C3G* C 0.4365(4) 0.1986(4) 0.4463(4)
C4G* C 0.5626(4) 0.1344(4) 0.4076(4)
C5G* C 0.6601(4) 0.2335(4) 0.3690(4)
C7G* C 0.1631(4) 0.1296(4) 0.1711(4)
C8G* C 0.2510(4) 0.0193(4) 0.2017(4)
#END
