
###########################################################################
#
#                 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.
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###########################################################################

data_CSD_CIF_CILCUV
_audit_creation_date 1985-03-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CILCUV
_chemical_formula_sum 'C27 H36 Lu1 N3'
_chemical_formula_moiety
;
C27 H36 Lu1 N3
;
_journal_coden_Cambridge 579
_journal_volume 3
_journal_year 1984
_journal_page_first 939
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"A.L.Wayda"
"J.L.Atwood"
"W.E.Hunter"
_chemical_name_systematic
;
tris(o-((Dimethylamino)methyl)phenyl)-lutetium
;
_cell_volume   4987.279
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.54
_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 0.023
_refine_ls_wR_factor_gt 0.023
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 24.237(6)
_cell_length_b 9.388(3)
_cell_length_c 26.423(6)
_cell_angle_alpha 90
_cell_angle_beta 123.95(6)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Lu 1.72
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Lu1 Lu 0.31856(1) 0.53232(3) 0.15898(1)
N1 N 0.2237(3) 0.3678(6) 0.0793(3)
N2 N 0.3730(3) 0.6703(6) 0.1185(3)
N3 N 0.3260(3) 0.4009(6) 0.2435(3)
C1 C 0.1604(4) 0.4136(8) 0.0705(4)
C2 C 0.1546(3) 0.5729(7) 0.0711(3)
C3 C 0.0910(4) 0.635(1) 0.0409(4)
C4 C 0.0833(4) 0.779(1) 0.0419(4)
C5 C 0.1386(4) 0.8659(9) 0.0721(3)
C6 C 0.2016(4) 0.8045(8) 0.1016(3)
C7 C 0.2130(3) 0.6574(7) 0.1022(3)
C8 C 0.2228(4) 0.4073(8) 0.0247(3)
C9 C 0.2281(3) 0.2105(7) 0.0842(4)
C10 C 0.3771(4) 0.5766(8) 0.0756(3)
C11 C 0.4019(3) 0.4307(7) 0.1010(3)
C12 C 0.4391(4) 0.3577(9) 0.0839(4)
C13 C 0.4624(4) 0.222(1) 0.1062(4)
C14 C 0.4498(4) 0.1619(9) 0.1458(4)
C15 C 0.4129(4) 0.2349(8) 0.1634(4)
C16 C 0.3870(3) 0.3733(7) 0.1418(3)
C17 C 0.3411(4) 0.8064(8) 0.0878(4)
C18 C 0.4428(3) 0.7047(8) 0.1711(3)
C19 C 0.3894(3) 0.4504(9) 0.2987(3)
C20 C 0.3955(3) 0.6099(8) 0.3029(3)
C21 C 0.4254(4) 0.673(1) 0.3594(4)
C22 C 0.4330(4) 0.819(1) 0.3640(4)
C23 C 0.4091(4) 0.8980(9) 0.3117(4)
C24 C 0.3786(4) 0.8332(8) 0.2558(4)
C25 C 0.3709(3) 0.6844(7) 0.2484(3)
C26 C 0.2704(4) 0.451(1) 0.2460(4)
C27 C 0.3266(6) 0.2417(9) 0.2455(5)
H1 H 0.12250 0.37700 0.03030
H2 H 0.15780 0.37230 0.10400
H3 H 0.05090 0.57210 0.01670
H4 H 0.03780 0.82160 0.02090
H5 H 0.13360 0.97150 0.07280
H6 H 0.24140 0.86830 0.12390
H7 H 0.22520 0.51220 0.01960
H8 H 0.18100 0.36840 -0.01190
H9 H 0.26210 0.35960 0.02910
H10 H 0.22830 0.18150 0.12070
H11 H 0.26990 0.17690 0.08900
H12 H 0.18680 0.16710 0.04670
H13 H 0.33180 0.56820 0.03710
H14 H 0.40810 0.62090 0.06640
H15 H 0.44840 0.40390 0.05540
H16 H 0.48890 0.16910 0.09390
H17 H 0.46650 0.06360 0.16180
H18 H 0.40520 0.18950 0.19310
H19 H 0.34460 0.86900 0.12020
H20 H 0.29310 0.79230 0.05450
H21 H 0.36450 0.85230 0.07070
H22 H 0.46680 0.61790 0.19390
H23 H 0.44040 0.77080 0.19950
H24 H 0.46320 0.75380 0.15360
H25 H 0.39190 0.41390 0.33550
H26 H 0.42710 0.41030 0.29790
H27 H 0.44090 0.61350 0.39640
H28 H 0.45590 0.86620 0.40450
H29 H 0.41400 1.00390 0.31490
H30 H 0.36110 0.89390 0.21870
H31 H 0.22830 0.40750 0.21140
H32 H 0.26980 0.55580 0.23940
H33 H 0.27420 0.43260 0.28510
H34 H 0.28660 0.19560 0.20950
H35 H 0.33030 0.21230 0.28360
H36 H 0.36740 0.21120 0.24760
#END
