#------------------------------------------------------------------------------
#$Date: 2017-12-03 06:55:35 +0200 (Sun, 03 Dec 2017) $
#$Revision: 203900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/05/4300580.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_4300580
loop_
_publ_author_name
'Panda, Tarun K.'
'Gamer, Michael T.'
'Roesky, Peter W.'
_publ_section_title
;
 Yttrium and Lanthanide Complexes Having a Chiral Phosphanylamide in the
 Coordination Sphere
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              910
_journal_page_last               916
_journal_paper_doi               10.1021/ic051584e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C43 H63 Cl3 Li N2 O3 P2 Si2 Yb'
_chemical_formula_weight         1060.40
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.843(5)
_cell_length_b                   13.206(4)
_cell_length_c                   20.044(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4987(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.412
_cod_database_code               4300580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4274(3) 0.7350(4) 0.7641(2) 0.0230(12) Uani 1 1 d . . .
H1A H 0.4599 0.6862 0.7412 0.028 Uiso 1 1 calc R . .
C2 C 0.4557(3) 0.9552(4) 0.7665(2) 0.0257(12) Uani 1 1 d . . .
C3 C 0.4212(3) 1.0465(4) 0.7777(3) 0.0284(12) Uani 1 1 d . . .
H3A H 0.3741 1.0557 0.7620 0.034 Uiso 1 1 calc R . .
C4 C 0.4551(4) 1.1248(5) 0.8118(4) 0.0427(16) Uani 1 1 d . . .
H4A H 0.4316 1.1878 0.8180 0.051 Uiso 1 1 calc R . .
C5 C 0.5212(4) 1.1114(5) 0.8360(4) 0.0440(16) Uani 1 1 d . . .
H5A H 0.5435 1.1650 0.8597 0.053 Uiso 1 1 calc R . .
C6 C 0.5572(3) 1.0207(5) 0.8268(3) 0.0395(15) Uani 1 1 d . . .
H6A H 0.6040 1.0125 0.8435 0.047 Uiso 1 1 calc R . .
C7 C 0.5236(3) 0.9418(4) 0.7929(3) 0.0294(12) Uani 1 1 d . . .
H7A H 0.5470 0.8787 0.7878 0.035 Uiso 1 1 calc R . .
C8 C 0.4604(3) 0.8338(4) 0.6456(3) 0.0263(12) Uani 1 1 d . . .
C9 C 0.4218(4) 0.8137(5) 0.5877(3) 0.0367(16) Uani 1 1 d . . .
H9A H 0.3714 0.8137 0.5892 0.044 Uiso 1 1 calc R . .
C10 C 0.4557(4) 0.7941(5) 0.5287(3) 0.0443(16) Uani 1 1 d . . .
H10A H 0.4286 0.7809 0.4897 0.053 Uiso 1 1 calc R . .
C11 C 0.5287(4) 0.7935(5) 0.5251(4) 0.0425(17) Uani 1 1 d . . .
H11A H 0.5518 0.7804 0.4838 0.051 Uiso 1 1 calc R . .
C12 C 0.5682(3) 0.8122(5) 0.5824(3) 0.0405(15) Uani 1 1 d . . .
H12A H 0.6186 0.8111 0.5804 0.049 Uiso 1 1 calc R . .
C13 C 0.5347(3) 0.8321(5) 0.6416(3) 0.0333(14) Uani 1 1 d . . .
H13A H 0.5621 0.8449 0.6805 0.040 Uiso 1 1 calc R . .
C14 C 0.4509(3) 0.7984(5) 0.9089(3) 0.0258(12) Uani 1 1 d . . .
C15 C 0.5112(4) 0.7752(5) 0.9466(3) 0.0355(15) Uani 1 1 d . . .
H15A H 0.5360 0.7134 0.9398 0.043 Uiso 1 1 calc R . .
C16 C 0.5343(4) 0.8447(6) 0.9943(4) 0.0450(17) Uani 1 1 d . . .
H16A H 0.5747 0.8289 1.0207 0.054 Uiso 1 1 calc R . .
C17 C 0.5001(4) 0.9355(6) 1.0043(4) 0.0453(16) Uani 1 1 d . . .
H17A H 0.5166 0.9814 1.0373 0.054 Uiso 1 1 calc R . .
C18 C 0.4415(3) 0.9596(5) 0.9659(3) 0.0376(14) Uani 1 1 d . . .
H18A H 0.4181 1.0227 0.9719 0.045 Uiso 1 1 calc R . .
C19 C 0.4170(3) 0.8922(4) 0.9192(3) 0.0311(12) Uani 1 1 d . . .
H19A H 0.3765 0.9091 0.8932 0.037 Uiso 1 1 calc R . .
C20 C 0.4548(3) 0.5925(4) 0.8637(3) 0.0267(12) Uani 1 1 d . . .
C21 C 0.4189(3) 0.5127(5) 0.8903(4) 0.0427(17) Uani 1 1 d . . .
H21A H 0.3700 0.5203 0.9006 0.051 Uiso 1 1 calc R . .
C22 C 0.4518(4) 0.4206(6) 0.9028(5) 0.066(3) Uani 1 1 d . . .
H22A H 0.4264 0.3668 0.9233 0.079 Uiso 1 1 calc R . .
C23 C 0.5214(4) 0.4087(6) 0.8851(5) 0.058(2) Uani 1 1 d . . .
H23A H 0.5442 0.3456 0.8924 0.070 Uiso 1 1 calc R . .
C24 C 0.5587(4) 0.4876(6) 0.8566(4) 0.0528(19) Uani 1 1 d . . .
H24A H 0.6073 0.4796 0.8453 0.063 Uiso 1 1 calc R . .
C25 C 0.5246(3) 0.5777(5) 0.8450(4) 0.0389(15) Uani 1 1 d . . .
H25A H 0.5496 0.6311 0.8236 0.047 Uiso 1 1 calc R . .
C26 C 0.2262(3) 1.0236(5) 0.7394(5) 0.0482(19) Uani 1 1 d . . .
H26C H 0.2099 0.9752 0.7732 0.058 Uiso 1 1 calc R . .
H26B H 0.1851 1.0561 0.7185 0.058 Uiso 1 1 calc R . .
H26A H 0.2560 1.0752 0.7607 0.058 Uiso 1 1 calc R . .
C27 C 0.3337(4) 1.0466(5) 0.6256(3) 0.0427(16) Uani 1 1 d . . .
H27C H 0.3632 1.0089 0.5940 0.051 Uiso 1 1 calc R . .
H27B H 0.3643 1.0854 0.6559 0.051 Uiso 1 1 calc R . .
H27A H 0.3026 1.0931 0.6012 0.051 Uiso 1 1 calc R . .
C28 C 0.2142(3) 0.8995(6) 0.6152(4) 0.0503(18) Uani 1 1 d . . .
H28C H 0.2388 0.8506 0.5866 0.060 Uiso 1 1 calc R . .
H28B H 0.1935 0.9531 0.5876 0.060 Uiso 1 1 calc R . .
H28A H 0.1765 0.8649 0.6400 0.060 Uiso 1 1 calc R . .
C29 C 0.2257(4) 0.8283(7) 0.9425(5) 0.063(2) Uani 1 1 d . . .
H29C H 0.1998 0.8438 0.9013 0.075 Uiso 1 1 calc R . .
H29B H 0.2586 0.8837 0.9526 0.075 Uiso 1 1 calc R . .
H29A H 0.1920 0.8204 0.9793 0.075 Uiso 1 1 calc R . .
C30 C 0.3313(4) 0.6840(7) 1.0078(3) 0.058(2) Uani 1 1 d . . .
H30C H 0.3531 0.6167 1.0046 0.070 Uiso 1 1 calc R . .
H30B H 0.3008 0.6869 1.0473 0.070 Uiso 1 1 calc R . .
H30A H 0.3686 0.7355 1.0113 0.070 Uiso 1 1 calc R . .
C31 C 0.2119(3) 0.6027(6) 0.9240(4) 0.0481(17) Uani 1 1 d . . .
H31C H 0.2374 0.5389 0.9172 0.058 Uiso 1 1 calc R . .
H31B H 0.1804 0.6152 0.8859 0.058 Uiso 1 1 calc R . .
H31A H 0.1836 0.5984 0.9649 0.058 Uiso 1 1 calc R . .
C32 C 0.1508(5) 0.4345(7) 0.6360(5) 0.075(3) Uiso 1 1 d . . .
H32B H 0.1399 0.4564 0.5899 0.090 Uiso 1 1 calc R . .
H32A H 0.1506 0.4950 0.6651 0.090 Uiso 1 1 calc R . .
C33 C 0.0960(5) 0.3606(7) 0.6593(5) 0.074(3) Uiso 1 1 d . . .
H33B H 0.0762 0.3208 0.6218 0.088 Uiso 1 1 calc R . .
H33A H 0.0569 0.3947 0.6835 0.088 Uiso 1 1 calc R . .
C34 C 0.1406(6) 0.2952(8) 0.7056(6) 0.103(4) Uiso 1 1 d . . .
H34B H 0.1395 0.3224 0.7516 0.123 Uiso 1 1 calc R . .
H34A H 0.1226 0.2248 0.7063 0.123 Uiso 1 1 calc R . .
C35 C 0.2128(4) 0.2982(6) 0.6789(5) 0.062(2) Uiso 1 1 d . . .
H35B H 0.2475 0.3007 0.7159 0.075 Uiso 1 1 calc R . .
H35A H 0.2221 0.2367 0.6521 0.075 Uiso 1 1 calc R . .
O2 O 0.3913(3) 0.4304(6) 0.6291(4) 0.089(2) Uani 1 1 d . . .
C36 C 0.4479(9) 0.4086(13) 0.6771(10) 0.152(6) Uiso 1 1 d . . .
H36B H 0.4572 0.3348 0.6787 0.182 Uiso 1 1 calc R . .
H36A H 0.4337 0.4314 0.7222 0.182 Uiso 1 1 calc R . .
C37 C 0.5119(10) 0.4626(14) 0.6556(9) 0.166(7) Uiso 1 1 d . . .
H37B H 0.5241 0.5169 0.6877 0.199 Uiso 1 1 calc R . .
H37A H 0.5526 0.4155 0.6521 0.199 Uiso 1 1 calc R . .
C38 C 0.4954(10) 0.5044(15) 0.5921(10) 0.173(7) Uiso 1 1 d . . .
H38B H 0.4966 0.5793 0.5944 0.208 Uiso 1 1 calc R . .
H38A H 0.5309 0.4822 0.5588 0.208 Uiso 1 1 calc R . .
C39 C 0.4270(7) 0.4717(11) 0.5725(7) 0.112(4) Uiso 1 1 d . . .
H39B H 0.4311 0.4197 0.5372 0.135 Uiso 1 1 calc R . .
H39A H 0.3997 0.5295 0.5545 0.135 Uiso 1 1 calc R . .
O3A O 0.8242(8) 0.2780(10) 0.9165(7) 0.077(4) Uiso 0.50 1 d P . .
O3B O 0.6713(6) 0.2770(9) 0.8969(6) 0.061(3) Uiso 0.50 1 d P . .
C40 C 0.7062(6) 0.3488(10) 0.9336(7) 0.096(4) Uiso 1 1 d . . .
C41 C 0.7829(6) 0.3459(10) 0.9375(6) 0.095(3) Uiso 1 1 d . . .
C42 C 0.7832(11) 0.2123(14) 0.9029(11) 0.159(7) Uiso 1 1 d . . .
C43 C 0.7081(10) 0.2032(13) 0.9038(10) 0.149(7) Uiso 1 1 d . . .
N1 N 0.3291(2) 0.8633(3) 0.7136(2) 0.0249(9) Uani 1 1 d . . .
N2 N 0.3267(2) 0.7132(3) 0.8588(2) 0.0271(10) Uani 1 1 d . . .
O1 O 0.2197(3) 0.3868(4) 0.6379(3) 0.0544(13) Uani 1 1 d . . .
Si1 Si 0.27853(8) 0.95593(13) 0.67503(9) 0.0325(4) Uani 1 1 d . . .
Si2 Si 0.27667(9) 0.70836(15) 0.93129(9) 0.0366(4) Uani 1 1 d . . .
P1 P 0.41330(7) 0.84963(10) 0.72342(7) 0.0217(3) Uani 1 1 d . . .
P2 P 0.41136(7) 0.71235(10) 0.84915(7) 0.0230(3) Uani 1 1 d . . .
Cl1 Cl 0.16449(7) 0.75271(14) 0.77021(8) 0.0428(4) Uani 1 1 d . . .
Cl2 Cl 0.28010(10) 0.64434(13) 0.62393(8) 0.0458(4) Uani 1 1 d . . .
Cl3 Cl 0.28950(11) 0.50636(13) 0.76854(8) 0.0536(5) Uani 1 1 d . . .
Li Li 0.2979(6) 0.4743(11) 0.6523(7) 0.053(3) Uani 1 1 d . . .
Yb Yb 0.291371(10) 0.702364(14) 0.748763(14) 0.02545(5) Uani 1 1 d . . .
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
C1 P1 1.739(5) . ?
C1 P2 1.758(5) . ?
C1 Yb 2.617(5) . ?
C2 C3 1.388(7) . ?
C2 C7 1.395(7) . ?
C2 P1 1.823(5) . ?
C3 C4 1.395(8) . ?
C4 C5 1.347(9) . ?
C5 C6 1.389(9) . ?
C6 C7 1.396(8) . ?
C8 C9 1.396(9) . ?
C8 C13 1.403(8) . ?
C8 P1 1.806(6) . ?
C9 C10 1.369(9) . ?
C10 C11 1.376(10) . ?
C11 C12 1.391(10) . ?
C12 C13 1.371(8) . ?
C14 C15 1.399(9) . ?
C14 C19 1.408(8) . ?
C14 P2 1.811(6) . ?
C15 C16 1.396(10) . ?
C16 C17 1.376(10) . ?
C17 C18 1.384(9) . ?
C18 C19 1.371(8) . ?
C20 C21 1.360(8) . ?
C20 C25 1.382(8) . ?
C20 P2 1.806(6) . ?
C21 C22 1.388(9) . ?
C22 C23 1.368(11) . ?
C23 C24 1.381(10) . ?
C24 C25 1.371(9) . ?
C26 Si1 1.854(8) . ?
C27 Si1 1.870(6) . ?
C28 Si1 1.860(7) . ?
C29 Si2 1.866(9) . ?
C30 Si2 1.874(8) . ?
C31 Si2 1.860(7) . ?
C32 O1 1.443(10) . ?
C32 C33 1.495(13) . ?
C33 C34 1.522(14) . ?
C34 C35 1.461(13) . ?
C35 O1 1.435(10) . ?
O2 C39 1.427(14) . ?
O2 C36 1.466(18) . ?
O2 Li 1.910(14) . ?
C36 C37 1.47(2) . ?
C37 C38 1.42(2) . ?
C38 C39 1.414(19) . ?
O3A C42 1.193(19) . ?
O3A C41 1.259(16) . ?
O3B C43 1.203(17) . ?
O3B C40 1.369(16) . ?
C40 C41 1.449(14) . ?
C40 C43 2.01(2) . ?
C41 C42 1.90(2) . ?
C42 C43 1.42(2) . ?
N1 P1 1.608(5) . ?
N1 Si1 1.733(5) . ?
N1 Yb 2.350(4) . ?
N2 P2 1.607(5) . ?
N2 Si2 1.733(5) . ?
N2 Yb 2.309(4) . ?
O1 Li 1.894(14) . ?
P1 Yb 3.0526(15) . ?
P2 Yb 3.0296(15) . ?
Cl1 Yb 2.5185(16) . ?
Cl2 Li 2.341(14) . ?
Cl2 Yb 2.6253(18) . ?
Cl3 Li 2.374(14) . ?
Cl3 Yb 2.6187(18) . ?
Li Yb 3.582(14) . ?
