
###########################################################################
#
#                 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_COYZEV
_audit_creation_date 1985-09-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD COYZEV
_chemical_formula_sum 'C20 H30 Sm1'
_chemical_formula_moiety
;
C20 H30 Sm1
;
_journal_coden_Cambridge 4
_journal_volume 106
_journal_year 1984
_journal_page_first 4270
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"W.J.Evans"
"L.A.Hughes"
"T.P.Hanusa"
_chemical_name_systematic
;
bis(η⁵-Pentamethyl-cyclopentadienyl)-samarium
;
_cell_volume   1860.686
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.5
_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 0.035
_refine_ls_wR_factor_gt 0.035
_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 9.815(3)
_cell_length_b 13.436(9)
_cell_length_c 14.163(8)
_cell_angle_alpha 90
_cell_angle_beta 94.98(4)
_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
C1 C 1.1210(5) 0.9773(5) 0.8742(4)
C2 C 1.0997(6) 1.0609(4) 0.8165(4)
C3 C 1.0815(6) 1.0270(5) 0.7215(4)
C4 C 1.0913(6) 0.9241(5) 0.7215(4)
C5 C 1.1156(6) 0.8920(5) 0.8168(4)
C6 C 0.6145(7) 0.8549(6) 0.8421(5)
C7 C 0.7069(7) 0.7850(5) 0.8182(5)
C8 C 0.7238(7) 0.7936(5) 0.7230(5)
C9 C 0.6414(7) 0.8714(6) 0.6847(5)
C10 C 0.5722(7) 0.9115(5) 0.7613(7)
C11 C 1.1622(7) 0.9772(6) 0.9795(5)
C12 C 1.1022(8) 1.1679(6) 0.8477(6)
C13 C 1.0677(8) 1.0906(7) 0.6336(5)
C14 C 1.0962(9) 0.8614(7) 0.6332(6)
C15 C 1.1472(8) 0.7861(6) 0.8477(7)
C16 C 0.5552(10) 0.8628(8) 0.9382(7)
C17 C 0.7716(10) 0.7038(8) 0.8819(8)
C18 C 0.7977(10) 0.7186(7) 0.6655(8)
C19 C 0.6248(13) 0.9016(10) 0.5831(7)
C20 C 0.4657(9) 0.9910(8) 0.7582(11)
Sm1 Sm 0.84704(3) 0.96415(2) 0.80109(2)
#END
