
###########################################################################
#
#                 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 
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data_CSD_CIF_VOFWIW
_audit_creation_date 1992-05-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOFWIW
_chemical_formula_sum 'C30 H45 Sm1'
_chemical_formula_moiety
;
C30 H45 Sm1
;
_journal_coden_Cambridge 4
_journal_volume 113
_journal_year 1991
_journal_page_first 7423
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"W.J.Evans"
"S.L.Gonzales"
"J.W.Ziller"
_chemical_name_systematic
;
tris(η⁵-Pentamethyl-cyclopentadienyl)-samarium
;
_cell_volume   1342.476
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.375
_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 0.02
_refine_ls_wR_factor_gt 0.02
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 63/m'
_symmetry_Int_Tables_number 176
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,1/2+z
5 y,-x+y,1/2+z
6 x-y,x,1/2+z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 x,y,-1/2-z
11 -y,x-y,-1/2-z
12 -x+y,-x,-1/2-z
_cell_length_a 9.9902(6)
_cell_length_b 9.9902(6)
_cell_length_c 15.532(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Sm 1.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.33330 0.66670 0.25000
C1 C 0.1920(3) 0.3317(3) 0.25000
C2 C 0.1386(2) 0.3738(2) 0.1771(1)
C3 C 0.0405(2) 0.4295(2) 0.2044(1)
C4 C 0.2471(5) 0.2168(4) 0.25000
C5 C 0.1505(4) 0.3337(5) 0.0849(2)
C6 C -0.0715(3) 0.4415(3) 0.1454(2)
H1 H 0.1671(78) 0.1360(79) 0.25000
H2 H 0.3378(56) 0.2410(64) 0.2088(31)
H3 H 0.0600(43) 0.2454(39) 0.0708(21)
H4 H 0.1638(55) 0.4152(54) 0.0460(31)
H5 H 0.2258(71) 0.3084(69) 0.0792(33)
H6 H -0.1515(39) 0.4418(38) 0.1784(21)
H7 H -0.1377(48) 0.3411(54) 0.1101(28)
H8 H -0.0321(54) 0.5209(54) 0.1045(28)
C1A* C 0.6683(3) 0.8603(3) 0.25000
C1B* C 0.1397(3) 0.8080(3) 0.25000
C2A* C 0.6262(2) 0.7648(2) 0.1771(1)
C2B* C 0.2352(2) 0.8614(2) 0.1771(1)
C2I* C 0.1386(2) 0.3738(2) 0.3229(1)
C2J* C 0.6262(2) 0.7648(2) 0.3229(1)
C2K* C 0.2352(2) 0.8614(2) 0.3229(1)
C3A* C 0.5705(2) 0.6110(2) 0.2044(1)
C3B* C 0.3890(2) 0.9595(2) 0.2044(1)
C3I* C 0.0405(2) 0.4295(2) 0.2956(1)
C3J* C 0.5705(2) 0.6110(2) 0.2956(1)
C3K* C 0.3890(2) 0.9595(2) 0.2956(1)
H2I* H 0.3378(56) 0.2410(64) 0.2912(31)
C4A* C 0.7832(5) 1.0303(4) 0.25000
C4B* C -0.0303(5) 0.7529(4) 0.25000
C5A* C 0.6663(4) 0.8168(5) 0.0849(2)
C5B* C 0.1832(4) 0.8495(5) 0.0849(2)
C5I* C 0.1505(4) 0.3337(5) 0.4151(2)
C5J* C 0.6663(4) 0.8168(5) 0.4151(2)
C5K* C 0.1832(4) 0.8495(5) 0.4151(2)
C6A* C 0.5585(3) 0.4870(3) 0.1454(2)
C6B* C 0.5130(3) 1.0715(3) 0.1454(2)
C6I* C -0.0715(3) 0.4415(3) 0.3546(2)
C6J* C 0.5585(3) 0.4870(3) 0.3546(2)
C6K* C 0.5130(3) 1.0715(3) 0.3546(2)
H1A* H 0.8640(78) 1.0311(79) 0.25000
H2A* H 0.7590(56) 1.0968(64) 0.2088(31)
H2J* H 0.7590(56) 1.0968(64) 0.2912(31)
H1B* H -0.0311(78) 0.8329(79) 0.25000
H2B* H -0.0968(56) 0.6622(64) 0.2088(31)
H2K* H -0.0968(56) 0.6622(64) 0.2912(31)
H3A* H 0.7546(43) 0.8146(39) 0.0708(21)
H4A* H 0.5848(55) 0.7486(54) 0.0460(31)
H5A* H 0.6916(71) 0.9174(69) 0.0792(33)
H3B* H 0.1854(43) 0.9400(39) 0.0708(21)
H4B* H 0.2514(55) 0.8362(54) 0.0460(31)
H5B* H 0.0826(71) 0.7742(69) 0.0792(33)
H3I* H 0.0600(43) 0.2454(39) 0.4292(21)
H4I* H 0.1638(55) 0.4152(54) 0.4540(31)
H5I* H 0.2258(71) 0.3084(69) 0.4208(33)
H3J* H 0.7546(43) 0.8146(39) 0.4292(21)
H4J* H 0.5848(55) 0.7486(54) 0.4540(31)
H5J* H 0.6916(71) 0.9174(69) 0.4208(33)
H3K* H 0.1854(43) 0.9400(39) 0.4292(21)
H4K* H 0.2514(55) 0.8362(54) 0.4540(31)
H5K* H 0.0826(71) 0.7742(69) 0.4208(33)
H6A* H 0.5582(39) 0.4067(38) 0.1784(21)
H7A* H 0.6589(48) 0.5212(54) 0.1101(28)
H8A* H 0.4791(54) 0.4470(54) 0.1045(28)
H6B* H 0.5933(39) 1.1515(38) 0.1784(21)
H7B* H 0.4788(48) 1.1377(54) 0.1101(28)
H8B* H 0.5530(54) 1.0321(54) 0.1045(28)
H6I* H -0.1515(39) 0.4418(38) 0.3216(21)
H7I* H -0.1377(48) 0.3411(54) 0.3899(28)
H8I* H -0.0321(54) 0.5209(54) 0.3955(28)
H6J* H 0.5582(39) 0.4067(38) 0.3216(21)
H7J* H 0.6589(48) 0.5212(54) 0.3899(28)
H8J* H 0.4791(54) 0.4470(54) 0.3955(28)
H6K* H 0.5933(39) 1.1515(38) 0.3216(21)
H7K* H 0.4788(48) 1.1377(54) 0.3899(28)
H8K* H 0.5530(54) 1.0321(54) 0.3955(28)
#END
