
###########################################################################
#
#                 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_GIKLIV
_audit_creation_date 1989-06-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIKLIV
_chemical_formula_sum 'C22.65 H60.96 La1 Si6'
_chemical_formula_moiety
;
C21 H57 La1 Si6,0.33(C5 H12)
;
_journal_coden_Cambridge 182
_journal_year 1988
_journal_page_first 1007
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"P.B.Hitchcock"
"M.F.Lappert"
"R.G.Smith"
"R.A.Bartlett"
"P.P.Power"
_chemical_name_systematic
;
tris(bis(Trimethylsilyl)methyl)-lanthanum(iii) pentane solvate
;
_cell_volume   1992.085
_exptl_crystal_colour 'pale yellow'
_exptl_special_details
;
Isostructural with the samarium analogue
dx given as 1.03

;
_diffrn_ambient_temperature 130
_refine_special_details
;
There is evidence of a very badly disordered pentane solvent molecule, for whi
ch only 3 C atoms could be determined; C8, C9 and C10 have 0.33 occupancy.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.03
_refine_ls_wR_factor_gt 0.03
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 31 c'
_symmetry_Int_Tables_number 159
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 y,x,1/2+z
5 x-y,-y,1/2+z
6 -x,-x+y,1/2+z
_cell_length_a 16.366(9)
_cell_length_b 16.366(9)
_cell_length_c 8.588(4)
_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
La 1.79
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La1 La 0.66670 0.33330 0.80000
Si1 Si 0.8401(2) 0.5584(2) 0.7208(3)
Si2 Si 0.7224(2) 0.5566(2) 1.0212(3)
C1 C 0.7700(7) 0.4995(7) 0.8954(10)
C2 C 0.8005(9) 0.6328(8) 0.6187(12)
C3 C 0.9718(7) 0.6310(8) 0.7532(13)
C4 C 0.8263(7) 0.4653(7) 0.5703(11)
C5 C 0.6219(8) 0.5603(8) 0.9280(13)
C6 C 0.6809(8) 0.4895(8) 1.2072(11)
C7 C 0.8080(8) 0.6801(6) 1.0768(15)
C8? C 1.00000 1.00000 0.9631(18)
C9? C 1.00000 1.00000 0.8481(15)
C10? C 0.8777(20) 0.9553(21) 0.9205(33)
H1 H 0.80880 0.50360 0.98220
H2 H 0.81130 0.69170 0.66090
H3 H 0.73940 0.60050 0.57060
H4 H 0.84810 0.64460 0.54250
H5 H 0.98620 0.68380 0.81940
H6 H 1.00880 0.65290 0.65980
H7 H 0.98610 0.58820 0.80670
H8 H 0.76340 0.43160 0.52900
H9 H 0.83850 0.42300 0.63000
H10 H 0.87070 0.49100 0.48610
H11 H 0.57020 0.49850 0.90530
H12 H 0.64370 0.59600 0.83330
H13 H 0.60140 0.59170 0.99890
H14 H 0.63370 0.43050 1.16370
H15 H 0.65210 0.51140 1.28100
H16 H 0.72820 0.48080 1.25860
H17 H 0.85610 0.68550 1.14720
H18 H 0.76960 0.70110 1.12780
H19 H 0.83710 0.71840 0.98660
C1A* C 0.5005(7) 0.2705(7) 0.8954(10)
C1B* C 0.7295(7) 0.2300(7) 0.8954(10)
Si1A* Si 0.4416(2) 0.2817(2) 0.7208(3)
Si2A* Si 0.4434(2) 0.1658(2) 1.0212(3)
H1A* H 0.49640 0.30520 0.98220
Si1B* Si 0.7183(2) 0.1599(2) 0.7208(3)
Si2B* Si 0.8342(2) 0.2776(2) 1.0212(3)
H1B* H 0.69480 0.19120 0.98220
C2A* C 0.3672(9) 0.1677(8) 0.6187(12)
C3A* C 0.3690(7) 0.3408(8) 0.7532(13)
C4A* C 0.5347(7) 0.3610(7) 0.5703(11)
C5A* C 0.4397(8) 0.0616(8) 0.9280(13)
C6A* C 0.5105(8) 0.1914(8) 1.2072(11)
C7A* C 0.3199(8) 0.1279(6) 1.0768(15)
C2B* C 0.8323(9) 0.1995(8) 0.6187(12)
C3B* C 0.6592(7) 0.0282(8) 0.7532(13)
C4B* C 0.6390(7) 0.1737(7) 0.5703(11)
C5B* C 0.9384(8) 0.3781(8) 0.9280(13)
C6B* C 0.8086(8) 0.3191(8) 1.2072(11)
C7B* C 0.8721(8) 0.1920(6) 1.0768(15)
H2A* H 0.30830 0.11960 0.66090
H3A* H 0.39950 0.13890 0.57060
H4A* H 0.35540 0.20350 0.54250
H5A* H 0.31620 0.30240 0.81940
H6A* H 0.34710 0.35590 0.65980
H7A* H 0.41180 0.39790 0.80670
H8A* H 0.56840 0.33180 0.52900
H9A* H 0.57700 0.41550 0.63000
H10A* H 0.50900 0.37970 0.48610
H11A* H 0.50150 0.07170 0.90530
H12A* H 0.40400 0.04770 0.83330
H13A* H 0.40830 0.00970 0.99890
H14A* H 0.56950 0.20320 1.16370
H15A* H 0.48860 0.14070 1.28100
H16A* H 0.51920 0.24740 1.25860
H17A* H 0.31450 0.17060 1.14720
H18A* H 0.29890 0.06850 1.12780
H19A* H 0.28160 0.11870 0.98660
H2B* H 0.88040 0.18870 0.66090
H3B* H 0.86110 0.26060 0.57060
H4B* H 0.79650 0.15190 0.54250
H5B* H 0.69760 0.01380 0.81940
H6B* H 0.64410 -0.00880 0.65980
H7B* H 0.60210 0.01390 0.80670
H8B* H 0.66820 0.23660 0.52900
H9B* H 0.58450 0.16150 0.63000
H10B* H 0.62030 0.12930 0.48610
H11B* H 0.92830 0.42980 0.90530
H12B* H 0.95230 0.35630 0.83330
H13B* H 0.99030 0.39860 0.99890
H14B* H 0.79680 0.36630 1.16370
H15B* H 0.85930 0.34790 1.28100
H16B* H 0.75260 0.27180 1.25860
H17B* H 0.82940 0.14390 1.14720
H18B* H 0.93150 0.23040 1.12780
H19B* H 0.88130 0.16290 0.98660
#END
