
###########################################################################
#
#                 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_YEKJON
_audit_creation_date 1995-03-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEKJON
_chemical_formula_sum 'C32 H58 N1 Si3 Sm1'
_chemical_formula_moiety
;
C32 H58 N1 Si3 Sm1
;
_journal_coden_Cambridge 4
_journal_volume 116
_journal_year 1994
_journal_page_first 10212
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.A.Giardello"
"V.P.Conticello"
"L.Brard"
"M.Sabat"
"A.L.Rheingold"
"C.L.Stern"
"T.J.Marks"
_chemical_name_systematic
;
R-((η⁵-(+)-Neomenthyl-cyclopentadienyl)(η⁵-tetramethyl-cyclopentadienyl)
dimethylsilane)-(bis(trimethylsilyl)amido)-samarium
;
_cell_volume   1704.354
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.35
_diffrn_ambient_temperature 153.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.029
_refine_ls_wR_factor_gt 0.029
loop_
_citation_database_id_CSD
_citation_special_details
YADYOR "is a stereoisomer of this entry"
_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 9.122(2)
_cell_length_b 10.112(3)
_cell_length_c 18.478(3)
_cell_angle_alpha 90
_cell_angle_beta 90.58(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.78
N 0.68
Si 1.20
Sm 1.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.77477(3) 0.00000 0.81144(1)
Si1 Si 0.7151(2) -0.2295(2) 0.68118(9)
Si2 Si 0.9967(2) -0.2516(2) 0.7761(1)
Si3 Si 0.6427(2) 0.2856(2) 0.8877(1)
N1 N 0.8312(6) -0.1907(5) 0.7499(3)
C1 C 1.0379(7) 0.2745(6) 0.6016(3)
C2 C 0.9364(6) 0.1643(6) 0.6329(3)
C3 C 0.8064(8) 0.1473(9) 0.5798(3)
C4 C 0.7205(8) 0.2719(9) 0.5604(4)
C5 C 0.8255(8) 0.3813(7) 0.5369(4)
C6 C 0.9523(8) 0.4018(7) 0.5913(4)
C7 C 1.1857(7) 0.2928(7) 0.6421(4)
C8 C 1.2741(8) 0.4099(8) 0.6123(4)
C9 C 1.2776(7) 0.1675(8) 0.6381(4)
C10 C 0.7660(7) 0.2386(7) 0.7414(3)
C11 C 0.7854(7) 0.2610(6) 0.8177(3)
C12 C 0.9304(7) 0.2180(7) 0.8336(3)
C13 C 0.9958(7) 0.1710(7) 0.7699(3)
C14 C 0.8965(7) 0.1881(6) 0.7116(3)
C15 C 0.6098(8) 0.1097(7) 0.9138(4)
C16 C 0.5146(6) 0.0206(8) 0.8772(3)
C17 C 0.5547(8) -0.1114(8) 0.8931(4)
C18 C 0.6791(8) -0.1061(7) 0.9407(4)
C19 C 0.7124(7) 0.0289(6) 0.9534(3)
C20 C 0.3801(7) 0.0556(7) 0.8327(4)
C21 C 0.4846(8) -0.2391(7) 0.8717(4)
C22 C 0.7473(9) -0.2253(7) 0.9769(4)
C23 C 0.8325(7) 0.0730(7) 1.0053(3)
C24 C 0.8039(8) -0.2278(8) 0.5906(4)
C25 C 0.6216(8) -0.3940(7) 0.6892(4)
C26 C 0.5656(7) -0.1004(7) 0.6836(4)
C27 C 1.1424(7) -0.2313(9) 0.7067(4)
C28 C 1.0519(7) -0.1517(7) 0.8589(3)
C29 C 0.9941(9) -0.4293(7) 0.8030(4)
C30 C 0.4788(9) 0.3695(7) 0.8481(4)
C31 C 0.714(1) 0.3945(8) 0.9616(4)
C32 C 0.6083(8) 0.242(1) 0.5005(4)
#END
