#------------------------------------------------------------------------------
#$Date: 2015-03-11 08:23:10 +0200 (Wed, 11 Mar 2015) $
#$Revision: 133797 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061493
loop_
_publ_author_name
'Tredget, Cara S.'
'Lawrence, Sally C.'
'Ward, Benjamin D.'
'Howe, Robert G.'
'Cowley, Andrew R.'
'Mountford, Philip'
_publ_section_title
;
A Family of Scandium and Yttrium Tris((trimethylsilyl)methyl) 
Complexes with Neutral N₃ Donor Ligands
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3136
_journal_page_last               3148
_journal_paper_doi               10.1021/om050209r
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         ' C40 H49 N6 O3 Sc . 4 (C6H6)'
_chemical_formula_sum            'C64 H73 N6 O3 Sc'
_chemical_formula_weight         1019.26
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.7505(6)
_cell_length_b                   14.7505(6)
_cell_length_c                   15.4170(4)
_cell_measurement_temperature    150
_cell_volume                     2905.0(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.165
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061493
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,z+1/2
x-y,-y,z+1/2
-x,-x+y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Sc1 -0.3333 0.3333 0.09990(6) 0.0212 1.0000 Uani
N1 -0.44215(15) 0.21757(15) -0.00846(12) 0.0251 1.0000 Uani
N2 -0.42450(14) 0.23781(15) -0.09572(12) 0.0231 1.0000 Uani
O1 -0.33830(14) 0.21014(13) 0.15312(11) 0.0292 1.0000 Uani
C1 -0.53123(19) 0.1260(2) -0.00404(17) 0.0282 1.0000 Uani
C2 -0.5694(2) 0.0886(2) -0.08730(16) 0.0312 1.0000 Uani
C3 -0.50081(19) 0.16007(18) -0.14470(15) 0.0259 1.0000 Uani
C4 -0.5759(2) 0.0748(2) 0.08178(17) 0.0370 1.0000 Uani
C5 -0.4993(2) 0.1605(2) -0.24147(16) 0.0349 1.0000 Uani
C6 -0.333300(7) 0.333300(7) -0.1240(2) 0.0251 1.0000 Uani
C7 -0.35178(18) 0.12210(19) 0.19049(17) 0.0267 1.0000 Uani
C8 -0.3265(2) 0.0553(2) 0.14478(18) 0.0346 1.0000 Uani
C9 -0.3353(2) -0.0323(2) 0.1885(2) 0.0468 1.0000 Uani
C10 -0.3688(2) -0.0537(2) 0.2741(2) 0.0511 1.0000 Uani
C11 -0.3982(2) 0.0094(2) 0.31570(19) 0.0425 1.0000 Uani
C12 -0.39180(19) 0.0973(2) 0.27508(16) 0.0308 1.0000 Uani
C13 -0.2922(3) 0.0763(3) 0.0515(2) 0.0498 1.0000 Uani
C14 -0.4264(2) 0.1642(2) 0.32110(18) 0.0404 1.0000 Uani
C21 -0.2744(3) -0.1677(3) -0.1834(3) 0.0615 1.0000 Uani
C22 -0.2952(3) -0.1579(3) -0.0995(3) 0.0613 1.0000 Uani
C23 -0.2315(3) -0.1523(3) -0.0349(3) 0.0655 1.0000 Uani
C24 -0.1448(3) -0.1575(3) -0.0534(3) 0.0719 1.0000 Uani
C25 -0.1187(3) -0.1671(3) -0.1352(4) 0.0757 1.0000 Uani
C26 -0.1840(4) -0.1731(3) -0.2035(3) 0.0744 1.0000 Uani
C31 -0.4156(4) -0.6468(5) -0.4519(3) 0.0856 1.0000 Uani
C32 -0.4354(4) -0.7481(5) -0.4517(2) 0.0832 1.0000 Uani
H21 -0.6349 0.0221 -0.10195 0.0364 1.0000 Uiso
H41 -0.6424 0.0073 0.07201 0.0409 1.0000 Uiso
H42 -0.5905 0.1222 0.11815 0.0409 1.0000 Uiso
H43 -0.5243 0.0608 0.11227 0.0409 1.0000 Uiso
H51 -0.5627 0.0965 -0.26368 0.0426 1.0000 Uiso
H52 -0.4995 0.2243 -0.26290 0.0426 1.0000 Uiso
H53 -0.4349 0.1612 -0.26268 0.0426 1.0000 Uiso
H61 -0.333300 0.333300 -0.1889 0.0317 1.0000 Uiso
H91 -0.3175 -0.0808 0.1573 0.0550 1.0000 Uiso
H101 -0.3716 -0.1145 0.3052 0.0546 1.0000 Uiso
H111 -0.4249 -0.0073 0.37658 0.0449 1.0000 Uiso
H131 -0.2780 0.0210 0.0292 0.0615 1.0000 Uiso
H132 -0.3488 0.0768 0.0161 0.0615 1.0000 Uiso
H133 -0.2271 0.1462 0.0474 0.0615 1.0000 Uiso
H141 -0.4156 0.2228 0.28186 0.0529 1.0000 Uiso
H142 -0.5023 0.1214 0.33640 0.0529 1.0000 Uiso
H143 -0.3843 0.1936 0.37520 0.0529 1.0000 Uiso
H211 -0.3234 -0.1718 -0.2301 0.0704 1.0000 Uiso
H221 -0.3599 -0.1555 -0.0845 0.0731 1.0000 Uiso
H231 -0.2464 -0.1422 0.0265 0.0830 1.0000 Uiso
H241 -0.0983 -0.1546 -0.0050 0.0864 1.0000 Uiso
H251 -0.0542 -0.1714 -0.1464 0.0819 1.0000 Uiso
H261 -0.1661 -0.1798 -0.2648 0.0871 1.0000 Uiso
H311 -0.4750 -0.6324 -0.4520 0.1104 1.0000 Uiso
H321 -0.5092 -0.8076 -0.4516 0.0964 1.0000 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . N1 . 2.3543(19) yes
Sc1 . N1 2_565 2.3543(19) yes
Sc1 . N1 3_455 2.3543(19) yes
Sc1 . O1 . 1.9615(16) yes
Sc1 . O1 2_565 1.9615(16) yes
Sc1 . O1 3_455 1.9615(16) yes
N1 . N2 . 1.374(3) yes
N1 . C1 . 1.335(3) yes
N2 . C3 . 1.364(3) yes
N2 . C6 . 1.445(2) yes
N2 . C6 2_565 1.446(2) yes
N2 . C6 3_455 1.445(2) yes
O1 . C7 . 1.341(3) yes
C1 . C2 . 1.399(4) yes
C1 . C4 . 1.502(4) yes
C2 . C3 . 1.361(4) yes
C3 . C5 . 1.492(3) yes
C6 . C6 2_565 0.0015(2) yes
C7 . C8 . 1.406(4) yes
C7 . C12 . 1.402(4) yes
C8 . C9 . 1.403(4) yes
C8 . C13 . 1.503(4) yes
C9 . C10 . 1.390(5) yes
C10 . C11 . 1.367(5) yes
C11 . C12 . 1.400(4) yes
C12 . C14 . 1.497(4) yes
C21 . C22 . 1.354(6) yes
C21 . C26 . 1.409(6) yes
C22 . C23 . 1.343(5) yes
C23 . C24 . 1.349(6) yes
C24 . C25 . 1.346(6) yes
C25 . C26 . 1.400(6) yes
C31 . C32 . 1.372(7) yes
C31 . C32 3_545 1.390(6) yes
