#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061495.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_4061495
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         ' C6 H15 Cl3 N3 Sc '
_chemical_formula_sum            'C6 H15 Cl3 N3 Sc'
_chemical_formula_weight         280.52
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.5146(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5676(2)
_cell_length_b                   12.1539(4)
_cell_length_c                   7.8780(2)
_cell_measurement_temperature    150
_cell_volume                     636.69(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.463
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4061495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
x,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sc1 Sc 0.22434(4) 0.7500 0.29817(4) 0.0181 1.0000 Uani S T
Cl1 Cl 0.45355(7) 0.7500 0.63579(6) 0.0285 1.0000 Uani S T
Cl2 Cl 0.01655(5) 0.59340(3) 0.24266(6) 0.0379 1.0000 Uani . .
N1 N 0.1828(2) 0.7500 -0.0146(2) 0.0260 1.0000 Uani S T
N2 N 0.44851(14) 0.65478(8) 0.22683(14) 0.0192 1.0000 Uani . .
C1 C 0.30809(19) 0.65124(11) 0.01858(17) 0.0255 1.0000 Uani . .
C2 C 0.5836(2) 0.7500 0.2680(2) 0.0202 1.0000 Uani S T
C3 C 0.0025(4) 0.7500 -0.2050(3) 0.0507 1.0000 Uani S T
C4 C 0.5573(2) 0.55085(11) 0.3014(2) 0.0341 1.0000 Uani . .
H11 H 0.3821 0.6547 -0.0579 0.0321 1.0000 Uiso . .
H12 H 0.2243 0.5830 -0.0163 0.0321 1.0000 Uiso . .
H21 H 0.6910 0.7500 0.4061 0.0253 1.0000 Uiso . .
H22 H 0.6470 0.7500 0.1820 0.0253 1.0000 Uiso . .
H31 H 0.0436 0.7500 -0.3083 0.0550 1.0000 Uiso . .
H32 H -0.0794 0.8172 -0.2182 0.0550 1.0000 Uiso . .
H41 H 0.6411 0.5350 0.2374 0.0462 1.0000 Uiso . .
H42 H 0.6462 0.5570 0.4441 0.0462 1.0000 Uiso . .
H43 H 0.4586 0.4898 0.2736 0.0462 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 . Cl1 . 2.3829(5) yes
Sc1 . Cl2 . 2.3727(3) yes
Sc1 . Cl2 4_565 2.3727(3) yes
Sc1 . N1 . 2.3306(15) yes
Sc1 . N2 . 2.3331(9) yes
Sc1 . N2 4_565 2.3331(9) yes
N1 . C1 . 1.4737(16) yes
N1 . C1 4_565 1.4737(16) yes
N1 . C3 . 1.469(2) yes
N2 . C1 . 1.4691(16) yes
N2 . C2 . 1.4739(14) yes
N2 . C4 . 1.4687(16) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C3 . H32 4_565 1.000 no
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
