#------------------------------------------------------------------------------
#$Date: 2017-12-03 05:55:35 +0100 (dom 03 de dic de 2017) $
#$Revision: 203900 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300581.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_4300581
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_absolute_configuration rmad
_chemical_formula_sum            'C32 H35 N O P Y'
_chemical_formula_weight         569.49
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.710(4)
_cell_length_b                   13.453(4)
_cell_length_c                   17.967(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2830.3(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.336
_cod_database_code               4300581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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
Y Y 0.096922(19) 0.037233(18) 0.854119(13) 0.02089(6) Uani 1 1 d . . .
P P 0.07016(5) -0.05286(5) 0.99644(3) 0.01904(13) Uani 1 1 d . . .
O O 0.18723(18) -0.11915(15) 0.83210(12) 0.0337(5) Uani 1 1 d . . .
N N 0.16429(16) 0.03270(17) 0.97087(11) 0.0199(4) Uani 1 1 d . . .
C1 C -0.0060(4) 0.2054(3) 0.8535(2) 0.0575(11) Uani 1 1 d . . .
H1 H -0.0207 0.2567 0.8886 0.069 Uiso 1 1 calc R . .
C2 C -0.0906(3) 0.1334(3) 0.8514(2) 0.0475(8) Uani 1 1 d . . .
H2 H -0.1499 0.1458 0.8862 0.057 Uiso 1 1 calc R . .
C3 C -0.1093(3) 0.0481(3) 0.8109(2) 0.0499(9) Uani 1 1 d . . .
H3 H -0.1783 0.0163 0.8252 0.060 Uiso 1 1 calc R . .
C4 C -0.0548(4) -0.0029(3) 0.7554(3) 0.0612(13) Uani 1 1 d . . .
H4 H -0.0945 -0.0617 0.7417 0.073 Uiso 1 1 calc R . .
C5 C 0.0430(4) 0.0103(4) 0.7148(2) 0.0677(14) Uani 1 1 d . . .
H5 H 0.0533 -0.0393 0.6777 0.081 Uiso 1 1 calc R . .
C6 C 0.1294(4) 0.0792(5) 0.7157(2) 0.0751(17) Uani 1 1 d . . .
H6 H 0.1866 0.0648 0.6798 0.090 Uiso 1 1 calc R . .
C7 C 0.1545(3) 0.1651(5) 0.7560(3) 0.0784(19) Uani 1 1 d . . .
H7 H 0.2248 0.1946 0.7414 0.094 Uiso 1 1 calc R . .
C8 C 0.0987(5) 0.2184(3) 0.8140(3) 0.0749(17) Uani 1 1 d . . .
H8 H 0.1403 0.2752 0.8298 0.090 Uiso 1 1 calc R . .
C9 C 0.2497(2) 0.0755(2) 1.02190(15) 0.0253(6) Uani 1 1 d . . .
H9 H 0.2620 0.0277 1.0638 0.030 Uiso 1 1 calc R . .
C10 C 0.2077(3) 0.1740(3) 1.0545(2) 0.0473(9) Uani 1 1 d . . .
H10A H 0.2008 0.2233 1.0146 0.071 Uiso 1 1 calc R . .
H10B H 0.2624 0.1977 1.0917 0.071 Uiso 1 1 calc R . .
H10C H 0.1330 0.1640 1.0779 0.071 Uiso 1 1 calc R . .
C11 C 0.3622(2) 0.0876(2) 0.97997(15) 0.0250(5) Uani 1 1 d . . .
C12 C 0.4597(2) 0.0379(3) 1.00178(17) 0.0363(6) Uani 1 1 d . . .
H12 H 0.4583 -0.0023 1.0452 0.044 Uiso 1 1 calc R . .
C13 C 0.5605(2) 0.0462(3) 0.9605(2) 0.0451(8) Uani 1 1 d . . .
H13 H 0.6268 0.0106 0.9754 0.054 Uiso 1 1 calc R . .
C14 C 0.5637(3) 0.1058(3) 0.8984(2) 0.0498(9) Uani 1 1 d . . .
H14 H 0.6326 0.1127 0.8709 0.060 Uiso 1 1 calc R . .
C15 C 0.4671(3) 0.1554(3) 0.8761(2) 0.0528(10) Uani 1 1 d . . .
H15 H 0.4687 0.1952 0.8325 0.063 Uiso 1 1 calc R . .
C16 C 0.3676(3) 0.1476(3) 0.91706(19) 0.0387(7) Uani 1 1 d . . .
H16 H 0.3019 0.1838 0.9020 0.046 Uiso 1 1 calc R . .
C17 C 0.1488(2) -0.1573(2) 1.03776(14) 0.0243(5) Uani 1 1 d . . .
C18 C 0.0970(3) -0.2280(2) 1.08270(16) 0.0350(6) Uani 1 1 d . . .
H18 H 0.0191 -0.2203 1.0962 0.042 Uiso 1 1 calc R . .
C19 C 0.1579(4) -0.3099(3) 1.1082(2) 0.0477(9) Uani 1 1 d . . .
H19 H 0.1217 -0.3580 1.1389 0.057 Uiso 1 1 calc R . .
C20 C 0.2720(4) -0.3209(3) 1.0886(2) 0.0495(9) Uani 1 1 d . . .
H20 H 0.3143 -0.3762 1.1064 0.059 Uiso 1 1 calc R . .
C21 C 0.3235(3) -0.2521(3) 1.04387(19) 0.0416(8) Uani 1 1 d . . .
H21 H 0.4014 -0.2601 1.0304 0.050 Uiso 1 1 calc R . .
C22 C 0.2632(2) -0.1710(2) 1.01811(16) 0.0285(6) Uani 1 1 d . . .
H22 H 0.2998 -0.1240 0.9867 0.034 Uiso 1 1 calc R . .
C23 C -0.0161(2) -0.01004(19) 1.07539(15) 0.0238(5) Uani 1 1 d . . .
C24 C -0.1229(2) 0.0299(3) 1.05914(17) 0.0343(6) Uani 1 1 d . . .
H24 H -0.1493 0.0303 1.0091 0.041 Uiso 1 1 calc R . .
C25 C -0.1915(3) 0.0690(3) 1.1151(2) 0.0448(9) Uani 1 1 d . . .
H25 H -0.2636 0.0970 1.1031 0.054 Uiso 1 1 calc R . .
C26 C -0.1551(3) 0.0674(3) 1.18778(18) 0.0408(8) Uani 1 1 d . . .
H26 H -0.2020 0.0943 1.2259 0.049 Uiso 1 1 calc R . .
C27 C -0.0503(3) 0.0265(3) 1.20534(16) 0.0383(7) Uani 1 1 d . . .
H27 H -0.0255 0.0247 1.2557 0.046 Uiso 1 1 calc R . .
C28 C 0.0189(2) -0.0118(2) 1.14958(17) 0.0336(6) Uani 1 1 d . . .
H28 H 0.0910 -0.0396 1.1621 0.040 Uiso 1 1 calc R . .
C29 C 0.3039(3) -0.1296(3) 0.8059(2) 0.0536(10) Uani 1 1 d . . .
H29A H 0.3587 -0.1142 0.8462 0.064 Uiso 1 1 calc R . .
H29B H 0.3185 -0.0842 0.7636 0.064 Uiso 1 1 calc R . .
C30 C 0.3155(4) -0.2364(3) 0.7818(3) 0.0660(12) Uiso 1 1 d . . .
H30A H 0.2965 -0.2442 0.7284 0.079 Uiso 1 1 calc R . .
H30B H 0.3940 -0.2611 0.7905 0.079 Uiso 1 1 calc R . .
C31 C 0.2327(4) -0.2890(4) 0.8291(3) 0.0635(11) Uiso 1 1 d . . .
H31A H 0.2642 -0.3015 0.8793 0.076 Uiso 1 1 calc R . .
H31B H 0.2096 -0.3530 0.8065 0.076 Uiso 1 1 calc R . .
C32 C 0.1332(3) -0.2168(3) 0.8321(2) 0.0497(9) Uani 1 1 d . . .
H32A H 0.0829 -0.2249 0.7882 0.060 Uiso 1 1 calc R . .
H32B H 0.0875 -0.2268 0.8779 0.060 Uiso 1 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
Y N 2.242(2) . ?
Y O 2.388(2) . ?
Y C3 2.541(3) . ?
Y C8 2.542(3) . ?
Y C2 2.549(3) . ?
Y C7 2.554(4) . ?
Y C1 2.564(3) . ?
Y C4 2.568(3) . ?
Y C6 2.579(4) . ?
Y C5 2.607(4) . ?
Y P 2.8471(10) . ?
P N 1.659(2) . ?
P C23 1.834(3) . ?
P C17 1.837(3) . ?
O C29 1.452(4) . ?
O C32 1.458(4) . ?
N C9 1.474(3) . ?
C1 C2 1.387(6) . ?
C1 C8 1.428(8) . ?
C2 C3 1.375(6) . ?
C3 C4 1.368(6) . ?
C4 C5 1.370(7) . ?
C5 C6 1.373(8) . ?
C6 C7 1.394(8) . ?
C7 C8 1.425(8) . ?
C9 C11 1.526(4) . ?
C9 C10 1.529(4) . ?
C11 C12 1.380(4) . ?
C11 C16 1.391(4) . ?
C12 C13 1.399(4) . ?
C13 C14 1.376(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.382(5) . ?
C17 C18 1.387(4) . ?
C17 C22 1.397(4) . ?
C18 C19 1.390(5) . ?
C19 C20 1.390(6) . ?
C20 C21 1.366(5) . ?
C21 C22 1.378(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.395(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.373(5) . ?
C26 C27 1.382(5) . ?
C27 C28 1.388(4) . ?
C29 C30 1.506(6) . ?
C30 C31 1.471(6) . ?
C31 C32 1.518(6) . ?
