
###########################################################################
#
#                 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_CEJFIG
_audit_creation_date 1984-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CEJFIG
_chemical_formula_sum 'C24 H66 Ho1 Li3 N6'
_chemical_formula_moiety
;
C24 H66 Ho1 Li3 N6
;
_journal_coden_Cambridge 579
_journal_volume 3
_journal_year 1984
_journal_page_first 69
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"H.Schumann"
"J.Muller"
"N.Bruncks"
"H.Lauke"
"J.Pickardt"
"H.Schwarz"
"K.Eckart"
_chemical_name_systematic
;
tris((N,N,N',N'-Tetramethylethylenediamine)-lithium)-hexamethyl-holmium(iii)
;
_chemical_melting_point 395.15
_cell_volume   2012.222
_exptl_crystal_colour 'yellowish'
_exptl_crystal_density_diffrn 0.96
_exptl_special_details
;
Melts with decomposition.
Authors report dx as 0.96, our Dcalc is 1.03

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
The tmed ligands are disordered over 2 different arrangements. 1 set of positi
ons retained.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3 c'
_symmetry_Int_Tables_number 167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 1/2+y,1/2+x,1/2+z
5 1/2+x,1/2+z,1/2+y
6 1/2+z,1/2+y,1/2+x
7 -x,-y,-z
8 -z,-x,-y
9 -y,-z,-x
10 -1/2-y,-1/2-x,-1/2-z
11 -1/2-x,-1/2-z,-1/2-y
12 -1/2-z,-1/2-y,-1/2-x
_cell_length_a 12.807(20)
_cell_length_b 12.807(20)
_cell_length_c 12.807(20)
_cell_angle_alpha 79.84(13)
_cell_angle_beta 79.84(13)
_cell_angle_gamma 79.84(13)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.74
H 0.23
Ho 1.33
Li 1.13
N 0.74
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ho1 Ho 0.25000 0.25000 0.25000
Li1 Li 0.06980 0.43020 0.25000
C1 C 0.12600 0.34090 0.11300
N1 N 0.04980 0.60030 0.20980
C2 C 0.10410 0.62830 0.09950
C3 C 0.07950 0.66050 0.28330
C4 C -0.07000 0.63060 0.20200
H1 H 0.08820 0.57310 0.04940
H2 H 0.07200 0.71310 0.06840
H3 H 0.19480 0.62140 0.09900
H4 H 0.16330 0.63540 0.29090
H5 H -0.05820 0.57940 0.13870
H6 H -0.08250 0.71380 0.22030
C1A C 0.11300 0.12600 0.34090
C1B C 0.34090 0.11300 0.12600
C1I* C 0.15910 0.37400 0.38700
C1J* C 0.37400 0.38700 0.15910
C1K* C 0.38700 0.15910 0.37400
N1I* N -0.10030 0.45020 0.29020
C4I* C -0.13060 0.57000 0.29800
Li1A Li 0.25000 0.06980 0.43020
Li1B Li 0.43020 0.25000 0.06980
C2I* C -0.12830 0.39590 0.40050
C3I* C -0.16050 0.42050 0.21670
H5I* H -0.07940 0.55820 0.36130
H6I* H -0.21380 0.58250 0.27970
N1A N 0.20980 0.04980 0.60030
N1K* N 0.29020 -0.10030 0.45020
N1B N 0.60030 0.20980 0.04980
N1J* N 0.45020 0.29020 -0.10030
H1I* H -0.07310 0.41180 0.45060
H2I* H -0.21310 0.42800 0.43160
H3I* H -0.12140 0.30520 0.40100
H4I* H -0.13540 0.33670 0.20910
C2A C 0.09950 0.10410 0.62830
C3A C 0.28330 0.07950 0.66050
C4A C 0.20200 -0.07000 0.63060
C2K* C 0.40050 -0.12830 0.39590
C3K* C 0.21670 -0.16050 0.42050
C4K* C 0.29800 -0.13060 0.57000
C2B C 0.62830 0.09950 0.10410
C3B C 0.66050 0.28330 0.07950
C4B C 0.63060 0.20200 -0.07000
C2J* C 0.39590 0.40050 -0.12830
C3J* C 0.42050 0.21670 -0.16050
C4J* C 0.57000 0.29800 -0.13060
H1A H 0.04940 0.08820 0.57310
H2A H 0.06840 0.07200 0.71310
H3A H 0.09900 0.19480 0.62140
H4A H 0.29090 0.16330 0.63540
H5A H 0.13870 -0.05820 0.57940
H6A H 0.22030 -0.08250 0.71380
H1K* H 0.45060 -0.07310 0.41180
H2K* H 0.43160 -0.21310 0.42800
H3K* H 0.40100 -0.12140 0.30520
H4K* H 0.20910 -0.13540 0.33670
H5K* H 0.36130 -0.07940 0.55820
H6K* H 0.27970 -0.21380 0.58250
H1B H 0.57310 0.04940 0.08820
H2B H 0.71310 0.06840 0.07200
H3B H 0.62140 0.09900 0.19480
H4B H 0.63540 0.29090 0.16330
H5B H 0.57940 0.13870 -0.05820
H6B H 0.71380 0.22030 -0.08250
H1J* H 0.41180 0.45060 -0.07310
H2J* H 0.42800 0.43160 -0.21310
H3J* H 0.30520 0.40100 -0.12140
H4J* H 0.33670 0.20910 -0.13540
H5J* H 0.55820 0.36130 -0.07940
H6J* H 0.58250 0.27970 -0.21380
#END
