#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061491.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_4061491
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         ' C28 H55 N6 Sc Si3, 2(C7 H8) '
_chemical_formula_sum            'C42 H71 N6 Sc Si3'
_chemical_formula_weight         789.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.2652(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4871(2)
_cell_length_b                   16.0885(2)
_cell_length_c                   24.0879(3)
_cell_measurement_temperature    150
_cell_volume                     4745.99(11)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.105
_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/n'
_cod_database_code               4061491
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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
Sc1 Sc 0.06856(3) 0.67173(2) 0.257749(16) 0.0254 1.0000 Uani
N1 N 0.20501(13) 0.56800(10) 0.25394(7) 0.0266 1.0000 Uani
N2 N 0.31256(14) 0.58750(10) 0.25570(7) 0.0268 1.0000 Uani
C1 C 0.20209(17) 0.48512(12) 0.25072(9) 0.0292 1.0000 Uani
C2 C 0.30628(19) 0.45225(13) 0.25005(9) 0.0329 1.0000 Uani
C3 C 0.37567(18) 0.51882(13) 0.25337(9) 0.0308 1.0000 Uani
C4 C 0.09888(19) 0.43718(13) 0.24922(10) 0.0364 1.0000 Uani
C5 C 0.49544(19) 0.52376(14) 0.25532(12) 0.0405 1.0000 Uani
N3 N 0.18308(14) 0.73566(10) 0.19817(7) 0.0270 1.0000 Uani
N4 N 0.29257(14) 0.71750(10) 0.20653(7) 0.0264 1.0000 Uani
C6 C 0.16479(18) 0.78145(13) 0.15099(9) 0.0300 1.0000 Uani
C7 C 0.26061(18) 0.79120(13) 0.12939(9) 0.0323 1.0000 Uani
C8 C 0.34139(17) 0.75011(13) 0.16549(9) 0.0297 1.0000 Uani
C9 C 0.05581(19) 0.81915(15) 0.12795(10) 0.0362 1.0000 Uani
C10 C 0.45963(19) 0.73944(15) 0.16467(10) 0.0383 1.0000 Uani
N5 N 0.22844(14) 0.73125(11) 0.31733(7) 0.0279 1.0000 Uani
N6 N 0.33118(13) 0.71558(10) 0.30742(7) 0.0259 1.0000 Uani
C11 C 0.24556(18) 0.77751(13) 0.36452(9) 0.0314 1.0000 Uani
C12 C 0.35755(18) 0.79024(14) 0.38438(9) 0.0330 1.0000 Uani
C13 C 0.41091(17) 0.75083(13) 0.34741(9) 0.0287 1.0000 Uani
C14 C 0.1535(2) 0.81209(16) 0.38857(11) 0.0419 1.0000 Uani
C15 C 0.52920(17) 0.74395(15) 0.34574(10) 0.0345 1.0000 Uani
C16 C 0.34582(16) 0.67324(12) 0.25678(8) 0.0255 1.0000 Uani
C17 C -0.03504(19) 0.78868(14) 0.26043(10) 0.0316 1.0000 Uani
Si1 Si -0.16885(5) 0.78616(4) 0.28345(3) 0.0332 1.0000 Uani
C18 C -0.24710(19) 0.68734(16) 0.26210(11) 0.0409 1.0000 Uani
C19 C -0.2643(2) 0.87281(18) 0.25264(14) 0.0529 1.0000 Uani
C20 C -0.1516(2) 0.79776(17) 0.36237(11) 0.0431 1.0000 Uani
C21 C 0.02630(19) 0.60077(15) 0.33201(10) 0.0339 1.0000 Uani
Si2 Si 0.10690(5) 0.55345(4) 0.39697(3) 0.0360 1.0000 Uani
C22 C 0.2532(2) 0.52867(17) 0.39463(11) 0.0441 1.0000 Uani
C23 C 0.0440(2) 0.45319(18) 0.41493(13) 0.0516 1.0000 Uani
C24 C 0.1145(3) 0.6228(2) 0.46052(12) 0.0608 1.0000 Uani
C25 C -0.03863(18) 0.61672(15) 0.17872(9) 0.0319 1.0000 Uani
Si3 Si -0.01426(5) 0.56788(4) 0.11254(3) 0.0360 1.0000 Uani
C26 C 0.1328(2) 0.5482(2) 0.10959(12) 0.0557 1.0000 Uani
C27 C -0.0681(3) 0.6312(2) 0.04716(12) 0.0577 1.0000 Uani
C28 C -0.0845(2) 0.46429(17) 0.10032(13) 0.0517 1.0000 Uani
C29 C 0.6754(2) 0.5367(2) 0.42117(13) 0.0573 1.0000 Uani
C30 C 0.7518(2) 0.5987(2) 0.43717(13) 0.0592 1.0000 Uani
C31 C 0.7286(3) 0.6665(2) 0.46693(12) 0.0580 1.0000 Uani
C32 C 0.6275(3) 0.6745(2) 0.48116(12) 0.0572 1.0000 Uani
C33 C 0.5499(3) 0.6129(2) 0.46524(13) 0.0615 1.0000 Uani
C34 C 0.5742(3) 0.5451(2) 0.43582(13) 0.0588 1.0000 Uani
C35 C 0.7037(3) 0.4615(3) 0.38904(19) 0.0874 1.0000 Uani
C36 C 0.4509(3) 0.5897(3) 0.04090(15) 0.0707 1.0000 Uani
C37 C 0.5047(4) 0.5393(2) 0.08594(18) 0.0813 1.0000 Uani
C38 C 0.6074(4) 0.5605(3) 0.11371(16) 0.0790 1.0000 Uani
C39 C 0.6593(3) 0.6256(3) 0.09821(15) 0.0732 1.0000 Uani
C40 C 0.6096(3) 0.6758(2) 0.05620(15) 0.0681 1.0000 Uani
C41 C 0.5059(3) 0.6589(2) 0.02685(13) 0.0628 1.0000 Uani
C42 C 0.3387(4) 0.5697(5) 0.0101(2) 0.1333 1.0000 Uani
H171 H 0.003(3) 0.827(2) 0.2777(14) 0.053(8) 1.0000 Uiso
H172 H -0.049(2) 0.802(2) 0.2226(15) 0.056(9) 1.0000 Uiso
H211 H -0.024(3) 0.634(2) 0.3455(14) 0.065(10) 1.0000 Uiso
H212 H -0.018(2) 0.5563(19) 0.3136(12) 0.046(7) 1.0000 Uiso
H251 H -0.083(3) 0.665(2) 0.1695(13) 0.056(8) 1.0000 Uiso
H252 H -0.080(3) 0.5798(19) 0.1926(13) 0.051(8) 1.0000 Uiso
H21 H 0.3258 0.3922 0.2476 0.0400 1.0000 Uiso
H41 H 0.1141 0.3764 0.2468 0.0435 1.0000 Uiso
H42 H 0.0702 0.4487 0.2844 0.0435 1.0000 Uiso
H43 H 0.0434 0.4545 0.2154 0.0435 1.0000 Uiso
H51 H 0.5254 0.4665 0.2531 0.0495 1.0000 Uiso
H52 H 0.5319 0.5505 0.2916 0.0495 1.0000 Uiso
H53 H 0.5094 0.5576 0.2226 0.0495 1.0000 Uiso
H71 H 0.2683 0.8222 0.0944 0.0392 1.0000 Uiso
H91 H 0.0594 0.8508 0.0926 0.0434 1.0000 Uiso
H92 H 0.0353 0.8577 0.1567 0.0434 1.0000 Uiso
H93 H -0.0002 0.7742 0.1191 0.0434 1.0000 Uiso
H101 H 0.4773 0.7685 0.1309 0.0476 1.0000 Uiso
H102 H 0.5043 0.7638 0.1999 0.0476 1.0000 Uiso
H103 H 0.4767 0.6789 0.1627 0.0476 1.0000 Uiso
H121 H 0.3919 0.8220 0.4190 0.0393 1.0000 Uiso
H141 H 0.1834 0.8445 0.4236 0.0511 1.0000 Uiso
H142 H 0.1082 0.8494 0.3601 0.0511 1.0000 Uiso
H143 H 0.1073 0.7655 0.3982 0.0511 1.0000 Uiso
H151 H 0.5730 0.7741 0.3788 0.0410 1.0000 Uiso
H152 H 0.5431 0.7691 0.3098 0.0410 1.0000 Uiso
H153 H 0.5509 0.6840 0.3474 0.0410 1.0000 Uiso
H161 H 0.4260 0.6728 0.2571 0.0308 1.0000 Uiso
H181 H -0.3181 0.6891 0.2754 0.0497 1.0000 Uiso
H182 H -0.2615 0.6818 0.2200 0.0497 1.0000 Uiso
H183 H -0.2033 0.6387 0.2796 0.0497 1.0000 Uiso
H191 H -0.3343 0.8678 0.2667 0.0646 1.0000 Uiso
H192 H -0.2296 0.9276 0.2645 0.0646 1.0000 Uiso
H193 H -0.2796 0.8689 0.2104 0.0646 1.0000 Uiso
H201 H -0.2249 0.7962 0.3733 0.0532 1.0000 Uiso
H202 H -0.1154 0.8521 0.3743 0.0532 1.0000 Uiso
H203 H -0.1055 0.7512 0.3815 0.0532 1.0000 Uiso
H221 H 0.2895 0.5035 0.4315 0.0523 1.0000 Uiso
H222 H 0.2922 0.5809 0.3879 0.0523 1.0000 Uiso
H223 H 0.2557 0.4884 0.3633 0.0523 1.0000 Uiso
H231 H 0.0893 0.4292 0.4501 0.0630 1.0000 Uiso
H232 H -0.0315 0.4641 0.4212 0.0630 1.0000 Uiso
H233 H 0.0409 0.4130 0.3830 0.0630 1.0000 Uiso
H241 H 0.1587 0.5949 0.4946 0.0724 1.0000 Uiso
H242 H 0.1499 0.6766 0.4537 0.0724 1.0000 Uiso
H243 H 0.0392 0.6337 0.4671 0.0724 1.0000 Uiso
H261 H 0.1375 0.5220 0.0725 0.0682 1.0000 Uiso
H262 H 0.1735 0.6021 0.1135 0.0682 1.0000 Uiso
H263 H 0.1656 0.5102 0.1412 0.0682 1.0000 Uiso
H271 H -0.0525 0.6016 0.0131 0.0697 1.0000 Uiso
H272 H -0.0317 0.6868 0.0505 0.0697 1.0000 Uiso
H273 H -0.1488 0.6387 0.0432 0.0697 1.0000 Uiso
H281 H -0.0700 0.4394 0.0645 0.0616 1.0000 Uiso
H282 H -0.1649 0.4719 0.0972 0.0616 1.0000 Uiso
H283 H -0.0558 0.4264 0.1327 0.0616 1.0000 Uiso
H301 H 0.8252 0.5940 0.4268 0.0697 1.0000 Uiso
H311 H 0.7853 0.7104 0.4784 0.0677 1.0000 Uiso
H321 H 0.6102 0.7242 0.5027 0.0684 1.0000 Uiso
H331 H 0.4762 0.6181 0.4753 0.0745 1.0000 Uiso
H341 H 0.5178 0.5009 0.4247 0.0691 1.0000 Uiso
H351 H 0.6395 0.4232 0.3810 0.0999 1.0000 Uiso
H352 H 0.7673 0.4318 0.4124 0.0999 1.0000 Uiso
H353 H 0.7231 0.4798 0.3526 0.0999 1.0000 Uiso
H371 H 0.4680 0.4886 0.0974 0.1035 1.0000 Uiso
H381 H 0.6440 0.5261 0.1465 0.0965 1.0000 Uiso
H391 H 0.7360 0.6377 0.1178 0.0876 1.0000 Uiso
H401 H 0.6488 0.7262 0.0462 0.0831 1.0000 Uiso
H411 H 0.4704 0.6964 -0.0045 0.0758 1.0000 Uiso
H421 H 0.3148 0.6123 -0.0201 0.1621 1.0000 Uiso
H422 H 0.2875 0.5700 0.0372 0.1621 1.0000 Uiso
H423 H 0.3385 0.5135 -0.0077 0.1621 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 . 2.3996(17) yes
Sc1 . N3 . 2.4422(17) yes
Sc1 . N5 . 2.4173(17) yes
Sc1 . C17 . 2.291(2) yes
Sc1 . C21 . 2.269(2) yes
Sc1 . C25 . 2.281(2) yes
N1 . N2 . 1.372(2) yes
N1 . C1 . 1.336(3) yes
N2 . C3 . 1.365(3) yes
N2 . C16 . 1.439(2) yes
C1 . C2 . 1.407(3) yes
C1 . C4 . 1.496(3) yes
C2 . C3 . 1.370(3) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.489(3) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
N3 . N4 . 1.374(2) yes
N3 . C6 . 1.336(3) yes
N4 . C8 . 1.364(3) yes
N4 . C16 . 1.449(3) yes
C6 . C7 . 1.404(3) yes
C6 . C9 . 1.494(3) yes
C7 . C8 . 1.367(3) yes
C7 . H71 . 1.000 no
C8 . C10 . 1.490(3) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
N5 . N6 . 1.374(2) yes
N5 . C11 . 1.340(3) yes
N6 . C13 . 1.366(3) yes
N6 . C16 . 1.440(3) yes
C11 . C12 . 1.402(3) yes
C11 . C14 . 1.492(3) yes
C12 . C13 . 1.368(3) yes
C12 . H121 . 1.000 no
C13 . C15 . 1.490(3) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
C16 . H161 . 1.000 no
C17 . Si1 . 1.861(2) yes
C17 . H171 . 0.84(3) no
C17 . H172 . 0.92(3) no
Si1 . C18 . 1.884(3) yes
Si1 . C19 . 1.889(3) yes
Si1 . C20 . 1.880(3) yes
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . Si2 . 1.851(2) yes
C21 . H211 . 0.92(4) no
C21 . H212 . 0.96(3) no
Si2 . C22 . 1.882(3) yes
Si2 . C23 . 1.881(3) yes
Si2 . C24 . 1.882(3) yes
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . Si3 . 1.855(2) yes
C25 . H251 . 0.96(3) no
C25 . H252 . 0.90(3) no
Si3 . C26 . 1.878(3) yes
Si3 . C27 . 1.886(3) yes
Si3 . C28 . 1.879(3) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
C29 . C30 . 1.383(5) yes
C29 . C34 . 1.384(4) yes
C29 . C35 . 1.515(5) yes
C30 . C31 . 1.366(5) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.378(4) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.387(5) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.366(5) yes
C33 . H331 . 1.000 no
C34 . H341 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C35 . H353 . 1.000 no
C36 . C37 . 1.415(6) yes
C36 . C41 . 1.384(5) yes
C36 . C42 . 1.487(5) yes
C37 . C38 . 1.369(6) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.324(6) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.347(5) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.377(5) yes
C40 . H401 . 1.000 no
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
