#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062066.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_4062066
loop_
_publ_author_name
'Woodman, Timothy J.'
'Schormann, Mark'
'Bochmann, Manfred'
_publ_section_title
;
Synthesis, Characterisation and Reactivity of {Ansa-bis(allyl)}lanthanide 
Complexes, a new Class of Single-Component Methylmethacrylate 
Polymerization Catalysts
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2938
_journal_page_last               2943
_journal_paper_doi               10.1021/om0301334
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C16 H40 Li O4; C28 H60 Si6 Sm'
_chemical_formula_sum            'C44 H100 Li O4 Si6 Sm'
_chemical_formula_weight         1019.06
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.511(3)
_cell_length_b                   12.243(2)
_cell_length_c                   19.609(4)
_cell_measurement_temperature    140(1)
_cell_volume                     2988.2(10)
_diffrn_ambient_temperature      140(1)
_exptl_crystal_density_diffrn    1.133
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4062066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y, -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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.7500 0.10659(3) 0.2500 0.02371(11) Uani 1 d S . .
C11A C 0.8578(4) -0.1161(5) 0.0118(2) 0.0659(18) Uani 1 d . . .
H11A H 0.8212 -0.1556 -0.0259 0.099 Uiso 1 calc R . .
H11B H 0.9189 -0.1573 0.0308 0.099 Uiso 1 calc R . .
H11C H 0.8812 -0.0468 -0.0041 0.099 Uiso 1 calc R . .
C11B C 0.7179(4) -0.2290(4) 0.1073(3) 0.0606(17) Uani 1 d . . .
H11D H 0.6825 -0.2672 0.0687 0.091 Uiso 1 calc R . .
H11E H 0.6688 -0.2194 0.1414 0.091 Uiso 1 calc R . .
H11F H 0.7788 -0.2706 0.1264 0.091 Uiso 1 calc R . .
C11C C 0.6431(4) -0.0232(5) 0.0370(2) 0.0498(15) Uani 1 d . . .
H11G H 0.6117 -0.0671 -0.0003 0.075 Uiso 1 calc R . .
H11H H 0.6638 0.0463 0.0198 0.075 Uiso 1 calc R . .
H11I H 0.5917 -0.0124 0.0695 0.075 Uiso 1 calc R . .
Si1 Si 0.76360(10) -0.09357(14) 0.07946(6) 0.0390(4) Uani 1 d . . .
H11* H 0.864(3) 0.043(3) 0.1426(18) 0.021(12) Uiso 1 d . . .
C11 C 0.8326(3) -0.0188(4) 0.1528(2) 0.0295(11) Uani 1 d . . .
H12* H 0.836(4) -0.132(4) 0.222(2) 0.060(18) Uiso 1 d . . .
C12 C 0.8683(4) -0.0674(4) 0.2155(2) 0.0285(12) Uani 1 d . . .
H13* H 0.942(3) -0.060(3) 0.3111(17) 0.009(10) Uiso 1 d . . .
C13 C 0.9286(3) -0.0170(4) 0.2709(2) 0.0276(11) Uani 1 d . . .
Si4 Si 1.01541(8) 0.10360(13) 0.26484(5) 0.0287(3) Uani 1 d . . .
C14A C 1.1038(3) 0.1084(4) 0.3481(2) 0.0389(12) Uani 1 d . . .
H14A H 1.1512 0.1701 0.3480 0.058 Uiso 1 calc R . .
H14B H 1.1454 0.0425 0.3534 0.058 Uiso 1 calc R . .
H14C H 1.0601 0.1151 0.3854 0.058 Uiso 1 calc R . .
C14B C 1.1025(3) 0.0923(4) 0.1924(2) 0.0421(13) Uani 1 d . . .
H14D H 1.1457 0.1568 0.1909 0.063 Uiso 1 calc R . .
H14E H 1.0579 0.0846 0.1498 0.063 Uiso 1 calc R . .
H14F H 1.1483 0.0295 0.1994 0.063 Uiso 1 calc R . .
H15* H 0.938(2) 0.268(3) 0.2130(16) 0.000(9) Uiso 1 d . . .
C15 C 0.9339(4) 0.2287(4) 0.2496(2) 0.0300(12) Uani 1 d . . .
H16* H 0.852(3) 0.343(4) 0.286(2) 0.029(13) Uiso 1 d . . .
C16 C 0.8760(4) 0.2790(4) 0.2979(2) 0.0303(12) Uani 1 d . . .
C17 C 0.8381(4) 0.2296(5) 0.3555(2) 0.0302(12) Uani 1 d . . .
H17* H 0.864(3) 0.171(4) 0.367(2) 0.035(15) Uiso 1 d . . .
Si7 Si 0.77680(10) 0.30461(13) 0.42269(6) 0.0380(4) Uani 1 d . . .
C17A C 0.6541(3) 0.2389(4) 0.4521(2) 0.0457(14) Uani 1 d . . .
H17A H 0.6265 0.2838 0.4864 0.069 Uiso 1 calc R . .
H17B H 0.6725 0.1683 0.4710 0.069 Uiso 1 calc R . .
H17C H 0.6004 0.2310 0.4138 0.069 Uiso 1 calc R . .
C17B C 0.8760(4) 0.3188(5) 0.5016(2) 0.0580(16) Uani 1 d . . .
H17D H 0.8435 0.3590 0.5361 0.087 Uiso 1 calc R . .
H17E H 0.9386 0.3571 0.4899 0.087 Uiso 1 calc R . .
H17F H 0.8964 0.2476 0.5188 0.087 Uiso 1 calc R . .
C17C C 0.7382(4) 0.4444(4) 0.3903(3) 0.0605(17) Uani 1 d . . .
H17G H 0.7058 0.4841 0.4251 0.091 Uiso 1 calc R . .
H17H H 0.6879 0.4384 0.3501 0.091 Uiso 1 calc R . .
H17I H 0.8012 0.4825 0.3790 0.091 Uiso 1 calc R . .
Li Li 0.2500 0.5949(11) 0.2500 0.045(3) Uani 1 d S . .
O3 O 0.1208(3) 0.6853(3) 0.23500(17) 0.0526(10) Uani 1 d . . .
C31 C 0.0937(5) 0.7666(5) 0.1822(3) 0.0694(19) Uani 1 d . . .
H31A H 0.0635 0.8306 0.2022 0.083 Uiso 1 calc R . .
H31B H 0.0404 0.7372 0.1477 0.083 Uiso 1 calc R . .
C32 C 0.1940(4) 0.7980(5) 0.1495(3) 0.0671(18) Uani 1 d . . .
H32A H 0.1761 0.8517 0.1145 0.101 Uiso 1 calc R . .
H32B H 0.2233 0.7345 0.1295 0.101 Uiso 1 calc R . .
H32C H 0.2461 0.8278 0.1838 0.101 Uiso 1 calc R . .
C33 C 0.0393(4) 0.6756(5) 0.2829(3) 0.0595(16) Uani 1 d . . .
H33A H 0.0143 0.7479 0.2939 0.071 Uiso 1 calc R . .
H33B H 0.0708 0.6420 0.3250 0.071 Uiso 1 calc R . .
C34 C -0.0551(4) 0.6078(6) 0.2529(3) 0.0800(19) Uani 1 d . . .
H34A H -0.1069 0.6022 0.2856 0.120 Uiso 1 calc R . .
H34B H -0.0306 0.5361 0.2422 0.120 Uiso 1 calc R . .
H34C H -0.0876 0.6420 0.2119 0.120 Uiso 1 calc R . .
O5 O 0.2467(3) 0.4976(3) 0.17005(18) 0.0576(11) Uani 1 d . . .
C51 C 0.1631(6) 0.4950(7) 0.1140(4) 0.118(3) Uani 1 d . . .
H51A H 0.1154 0.5561 0.1197 0.141 Uiso 1 calc R . .
H51B H 0.1962 0.5077 0.0721 0.141 Uiso 1 calc R . .
C52 C 0.1038(7) 0.4069(8) 0.1051(5) 0.163(4) Uani 1 d . . .
H52A H 0.0522 0.4165 0.0659 0.245 Uiso 1 calc R . .
H52B H 0.0670 0.3945 0.1450 0.245 Uiso 1 calc R . .
H52C H 0.1488 0.3454 0.0978 0.245 Uiso 1 calc R . .
C53 C 0.3237(4) 0.4111(5) 0.1707(3) 0.0612(16) Uani 1 d . . .
H53A H 0.2868 0.3425 0.1761 0.073 Uiso 1 calc R . .
H53B H 0.3754 0.4204 0.2106 0.073 Uiso 1 calc R . .
C54 C 0.3828(5) 0.4030(6) 0.1097(3) 0.091(2) Uani 1 d . . .
H54A H 0.4315 0.3423 0.1148 0.137 Uiso 1 calc R . .
H54B H 0.4226 0.4691 0.1048 0.137 Uiso 1 calc R . .
H54C H 0.3329 0.3923 0.0698 0.137 Uiso 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm C13 2.695(4) 4_756 ?
Sm C13 2.695(4) . ?
Sm C17 2.702(5) 4_756 ?
Sm C17 2.702(5) . ?
Sm C12 2.718(4) . ?
Sm C12 2.718(4) 4_756 ?
Sm C11 2.730(4) . ?
Sm C11 2.730(4) 4_756 ?
Sm C16 2.743(5) 4_756 ?
Sm C16 2.743(5) . ?
Sm C15 2.744(5) . ?
Sm C15 2.744(4) 4_756 ?
C11A Si1 1.882(5) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C11B Si1 1.854(5) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C11C Si1 1.859(5) . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
Si1 C11 1.845(5) . ?
C11 C12 1.398(6) . ?
C11 H11* 0.89(4) . ?
C12 C13 1.400(6) . ?
C12 H12* 0.91(5) . ?
C13 Si4 1.845(5) . ?
C13 H13* 0.95(3) . ?
Si4 C15 1.847(5) . ?
Si4 C14A 1.878(4) . ?
Si4 C14B 1.881(4) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15 C16 1.393(6) . ?
C15 H15* 0.87(3) . ?
C16 C17 1.405(6) . ?
C16 H16* 0.87(4) . ?
C17 Si7 1.836(5) . ?
C17 H17* 0.81(4) . ?
Si7 C17C 1.872(6) . ?
Si7 C17A 1.875(4) . ?
Si7 C17B 1.891(5) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C17C H17G 0.9600 . ?
C17C H17H 0.9600 . ?
C17C H17I 0.9600 . ?
Li O3 1.957(8) 4_656 ?
Li O3 1.957(8) . ?
Li O5 1.966(9) . ?
Li O5 1.966(9) 4_656 ?
O3 C31 1.451(6) . ?
O3 C33 1.459(5) . ?
C31 C32 1.516(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.512(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O5 C53 1.430(6) . ?
O5 C51 1.439(8) . ?
C51 C52 1.310(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.471(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
