#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061993.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_4061993
loop_
_publ_author_name
'Moores, Audrey'
'Ricard, Louis'
'Le Floch, Pascal'
'Mézailles, Nicolas'
_publ_section_title
;
First X-Ray Crystal Study and DFT Calculations of Anionic
λ^4-Phosphinines
;
_journal_name_full               Organometallics
_journal_page_first              1960
_journal_paper_doi               10.1021/om030023x
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C32 H36 Li O2 P'
_chemical_formula_weight         490.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1300(10)
_cell_length_b                   13.0840(10)
_cell_length_c                   12.6110(10)
_cell_measurement_temperature    150.0(10)
_cell_volume                     2724.2(3)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.196
_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/c'
_cod_database_code               4061993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
P1 P 0.25923(2) -0.49253(3) -0.17432(3) 0.02665(11) Uani 1 1 d . . .
O1 O 0.35163(7) -0.50755(9) 0.14286(10) 0.0353(3) Uani 1 1 d . . .
O2 O 0.18938(8) -0.46783(10) 0.18546(10) 0.0405(3) Uani 1 1 d . . .
C1 C 0.21889(9) -0.59579(11) -0.10820(12) 0.0250(3) Uani 1 1 d . . .
C2 C 0.14304(9) -0.58101(12) -0.08705(12) 0.0254(3) Uani 1 1 d . . .
C3 C 0.11024(9) -0.48229(12) -0.08180(14) 0.0289(3) Uani 1 1 d . . .
H3 H 0.0546 -0.4759 -0.0842 0.040(5) Uiso 1 1 d R . .
C4 C 0.15709(9) -0.39301(12) -0.07368(14) 0.0295(3) Uani 1 1 d . . .
H4 H 0.1357 -0.3316 -0.0525 0.038(5) Uiso 1 1 d R . .
C5 C 0.23323(9) -0.38912(12) -0.09400(13) 0.0281(3) Uani 1 1 d . . .
C6 C 0.18007(11) -0.48003(15) -0.30554(15) 0.0378(4) Uani 1 1 d . . .
H6A H 0.1814 -0.5401 -0.3515 0.048(6) Uiso 1 1 d R . .
H6B H 0.1899 -0.4183 -0.3440 0.054(6) Uiso 1 1 d R . .
H6C H 0.1269 -0.4752 -0.2907 0.051(6) Uiso 1 1 d R . .
C7 C 0.26738(8) -0.69047(11) -0.08174(12) 0.0239(3) Uani 1 1 d . . .
C8 C 0.26716(9) -0.75324(12) 0.00843(13) 0.0292(3) Uani 1 1 d . . .
H8 H 0.2316 -0.7374 0.0524 0.041(5) Uiso 1 1 d R . .
C9 C 0.31791(10) -0.83771(12) 0.03499(14) 0.0323(3) Uani 1 1 d . . .
H9 H 0.3161 -0.8791 0.0962 0.036(5) Uiso 1 1 d R . .
C10 C 0.37112(10) -0.86177(13) -0.02691(15) 0.0338(4) Uani 1 1 d . . .
H10 H 0.4061 -0.9192 -0.0084 0.041(5) Uiso 1 1 d R . .
C11 C 0.37258(10) -0.80115(13) -0.11641(15) 0.0337(4) Uani 1 1 d . . .
H11 H 0.4088 -0.8171 -0.1594 0.037(5) Uiso 1 1 d R . .
C12 C 0.32139(9) -0.71734(12) -0.14365(13) 0.0284(3) Uani 1 1 d . . .
H12 H 0.3230 -0.6771 -0.2057 0.039(5) Uiso 1 1 d R . .
C13 C 0.09272(8) -0.66872(12) -0.06835(13) 0.0262(3) Uani 1 1 d . . .
C14 C 0.07190(9) -0.74644(13) -0.14601(14) 0.0327(3) Uani 1 1 d . . .
H14 H 0.0910 -0.7443 -0.2101 0.042(5) Uiso 1 1 d R . .
C15 C 0.02325(11) -0.82726(14) -0.13132(17) 0.0407(4) Uani 1 1 d . . .
H15 H 0.0085 -0.8789 -0.1860 0.053(6) Uiso 1 1 d R . .
C16 C -0.00362(10) -0.83304(14) -0.03707(17) 0.0401(4) Uani 1 1 d . . .
H16 H -0.0358 -0.8892 -0.0263 0.048(6) Uiso 1 1 d R . .
C17 C 0.01676(10) -0.75649(14) 0.04081(15) 0.0365(4) Uani 1 1 d . . .
H17 H -0.0013 -0.7600 0.1057 0.050(6) Uiso 1 1 d R . .
C18 C 0.06342(9) -0.67417(13) 0.02447(14) 0.0310(3) Uani 1 1 d . . .
H18 H 0.0756 -0.6208 0.0774 0.038(5) Uiso 1 1 d R . .
C19 C 0.29114(9) -0.30590(12) -0.05121(14) 0.0292(3) Uani 1 1 d . . .
C20 C 0.28320(11) -0.23989(13) 0.03328(16) 0.0367(4) Uani 1 1 d . . .
H20 H 0.2378 -0.2471 0.0624 0.046(6) Uiso 1 1 d R . .
C21 C 0.33980(11) -0.16433(13) 0.07551(17) 0.0403(4) Uani 1 1 d . . .
H21 H 0.3322 -0.1201 0.1317 0.053(6) Uiso 1 1 d R . .
C22 C 0.40759(11) -0.15334(13) 0.03648(16) 0.0388(4) Uani 1 1 d . . .
H22 H 0.4465 -0.1018 0.0656 0.046(6) Uiso 1 1 d R . .
C23 C 0.41760(11) -0.21787(14) -0.04587(16) 0.0391(4) Uani 1 1 d . . .
H23 H 0.4644 -0.2115 -0.0723 0.050(6) Uiso 1 1 d R . .
C24 C 0.36030(10) -0.29177(13) -0.08968(14) 0.0343(4) Uani 1 1 d . . .
H24 H 0.3678 -0.3341 -0.1474 0.048(6) Uiso 1 1 d R . .
C25 C 0.41420(11) -0.54846(17) 0.09753(18) 0.0464(5) Uani 1 1 d . . .
H25A H 0.4045 -0.5280 0.0195 0.056 Uiso 1 1 calc R . .
H25B H 0.4148 -0.6240 0.1016 0.056 Uiso 1 1 calc R . .
C26 C 0.49203(14) -0.5064(3) 0.1638(3) 0.0758(9) Uani 1 1 d . . .
H26A H 0.5270 -0.4882 0.1155 0.110(12) Uiso 1 1 d R . .
H26B H 0.5213 -0.5557 0.2199 0.28(3) Uiso 1 1 d R . .
C27 C 0.46906(13) -0.4110(2) 0.2156(2) 0.0582(6) Uani 1 1 d . . .
H27A H 0.5087 -0.3978 0.2872 0.082(9) Uiso 1 1 d R . .
H27B H 0.4660 -0.3503 0.1679 0.166(18) Uiso 1 1 d R . .
C28 C 0.38782(11) -0.43785(15) 0.23107(16) 0.0413(4) Uani 1 1 d . . .
H28A H 0.3933 -0.4705 0.3035 0.072(8) Uiso 1 1 d R . .
H28B H 0.3543 -0.3755 0.2264 0.065(7) Uiso 1 1 d R . .
C29 C 0.14430(14) -0.37946(16) 0.20343(18) 0.0489(5) Uani 1 1 d . . .
H29A H 0.0960 -0.3696 0.1405 0.071(8) Uiso 1 1 d R . .
H29B H 0.1781 -0.3171 0.2122 0.103(11) Uiso 1 1 d R . .
C30 C 0.11894(13) -0.40069(17) 0.30635(18) 0.0500(5) Uani 1 1 d . . .
H30A H 0.0633 -0.4287 0.2890 0.057(7) Uiso 1 1 d R . .
H30B H 0.1213 -0.3378 0.3507 0.090(9) Uiso 1 1 d R . .
C31 C 0.18052(15) -0.47879(18) 0.36700(18) 0.0533(5) Uani 1 1 d . . .
H31A H 0.2297 -0.4450 0.4129 0.106(11) Uiso 1 1 d R . .
H31B H 0.1570 -0.5230 0.4143 0.106(11) Uiso 1 1 d R . .
C32 C 0.19786(15) -0.53921(18) 0.27629(18) 0.0528(5) Uani 1 1 d . . .
H32A H 0.2538 -0.5663 0.2994 0.082(9) Uiso 1 1 d R . .
H32B H 0.1598 -0.5973 0.2550 0.121(13) Uiso 1 1 d R . .
Li1 Li 0.23756(17) -0.4950(2) 0.0652(2) 0.0333(6) 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
P1 C5 1.8153(16) . ?
P1 C1 1.8181(15) . ?
P1 C6 1.8459(18) . ?
P1 Li1 3.140(3) . ?
O1 C28 1.444(2) . ?
O1 C25 1.445(2) . ?
O1 Li1 1.945(3) . ?
O2 C29 1.441(2) . ?
O2 C32 1.455(2) . ?
O2 Li1 1.943(3) . ?
C1 C2 1.4077(19) . ?
C1 C7 1.479(2) . ?
C1 Li1 2.500(3) . ?
C2 C3 1.417(2) . ?
C2 C13 1.491(2) . ?
C2 Li1 2.432(3) . ?
C3 C4 1.405(2) . ?
C3 Li1 2.463(3) . ?
C4 C5 1.396(2) . ?
C4 Li1 2.336(3) . ?
C5 C19 1.475(2) . ?
C5 Li1 2.424(3) . ?
C7 C8 1.404(2) . ?
C7 C12 1.405(2) . ?
C8 C9 1.391(2) . ?
C9 C10 1.385(2) . ?
C10 C11 1.385(2) . ?
C11 C12 1.389(2) . ?
C13 C14 1.391(2) . ?
C13 C18 1.393(2) . ?
C14 C15 1.389(2) . ?
C15 C16 1.386(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.389(2) . ?
C19 C20 1.406(2) . ?
C19 C24 1.407(2) . ?
C20 C21 1.388(2) . ?
C21 C22 1.384(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.384(2) . ?
C25 C26 1.478(3) . ?
C26 C27 1.508(3) . ?
C27 C28 1.497(3) . ?
C29 C30 1.500(3) . ?
C30 C31 1.520(3) . ?
C31 C32 1.484(3) . ?
