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#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100982.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_4100982
loop_
_publ_author_name
'Borst, Mark L. G.'
'Bulo, Rosa E.'
'Gibney, Daniele J.'
'Alem, Yonathan'
'de Kanter, Franciscus J. J.'
'Ehlers, Andreas W.'
'Schakel, Marius'
'Lutz, Martin'
'Spek, Anthony L.'
'Lammertsma, Koop'
_publ_section_title
;
3H-Benzophosphepine Complexes: Versatile
Phosphinidene Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C22 H16 O10 P2 W2'
_chemical_formula_sum            'C22 H16 O10 P2 W2'
_chemical_formula_weight         869.99
_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                 92.038(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7509(4)
_cell_length_b                   14.9157(8)
_cell_length_c                   26.1982(13)
_cell_measurement_temperature    150(2)
_cell_volume                     2636.3(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.192
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100982
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
W1 W 0.089184(15) 0.242815(7) 0.226560(4) 0.01798(4) Uani 1 1 d . . .
W2 W 0.434152(15) 0.272019(7) 0.525163(4) 0.01656(3) Uani 1 1 d . . .
P1 P 0.21125(10) 0.32175(4) 0.30604(3) 0.01615(13) Uani 1 1 d . . .
P2 P 0.31543(10) 0.33276(4) 0.44034(2) 0.01530(13) Uani 1 1 d . . .
O11 O -0.0803(4) 0.08401(15) 0.29329(9) 0.0410(6) Uani 1 1 d . . .
O12 O 0.5007(3) 0.14067(15) 0.21508(9) 0.0398(6) Uani 1 1 d . . .
O13 O 0.2278(3) 0.40232(15) 0.15495(9) 0.0387(5) Uani 1 1 d . . .
O14 O -0.3085(3) 0.35250(16) 0.24056(8) 0.0363(5) Uani 1 1 d . . .
O15 O -0.0902(3) 0.13899(15) 0.13048(8) 0.0384(5) Uani 1 1 d . . .
O21 O 0.2837(4) 0.44724(15) 0.58128(10) 0.0434(6) Uani 1 1 d . . .
O22 O 0.8484(3) 0.36290(13) 0.50429(8) 0.0291(5) Uani 1 1 d . . .
O23 O 0.6044(3) 0.09404(15) 0.47493(9) 0.0415(6) Uani 1 1 d . . .
O24 O 0.0223(3) 0.17403(15) 0.54338(9) 0.0385(6) Uani 1 1 d . . .
O25 O 0.6121(3) 0.20422(15) 0.63091(8) 0.0363(5) Uani 1 1 d . . .
C11 C 0.4218(4) 0.26947(16) 0.34280(10) 0.0166(5) Uani 1 1 d . . .
H11 H 0.5331 0.2587 0.3194 0.020 Uiso 1 1 calc R . .
C12 C 0.3451(4) 0.18029(17) 0.36122(10) 0.0174(5) Uani 1 1 d . . .
C13 C 0.4257(4) 0.09824(18) 0.34738(11) 0.0252(6) Uani 1 1 d . . .
H13 H 0.5346 0.0964 0.3254 0.030 Uiso 1 1 calc R . .
C14 C 0.3466(5) 0.01931(19) 0.36577(12) 0.0326(7) Uani 1 1 d . . .
H14 H 0.4007 -0.0367 0.3561 0.039 Uiso 1 1 calc R . .
C15 C 0.2785(4) 0.43906(17) 0.29687(11) 0.0249(6) Uani 1 1 d . . .
H15A H 0.3152 0.4660 0.3300 0.037 Uiso 1 1 calc R . .
H15B H 0.1653 0.4715 0.2814 0.037 Uiso 1 1 calc R . .
H15C H 0.3911 0.4426 0.2743 0.037 Uiso 1 1 calc R . .
C16 C 0.4987(4) 0.32604(17) 0.38886(10) 0.0179(5) Uani 1 1 d . . .
H16A H 0.5292 0.3874 0.3770 0.021 Uiso 1 1 calc R . .
H16B H 0.6231 0.2992 0.4030 0.021 Uiso 1 1 calc R . .
C17 C -0.0159(4) 0.14128(19) 0.27046(11) 0.0255(6) Uani 1 1 d . . .
C18 C 0.3534(4) 0.17733(19) 0.21934(11) 0.0251(6) Uani 1 1 d . . .
C19 C 0.1831(4) 0.34512(19) 0.18119(11) 0.0250(6) Uani 1 1 d . . .
C110 C -0.1676(4) 0.3119(2) 0.23479(10) 0.0240(6) Uani 1 1 d . . .
C111 C -0.0238(4) 0.17762(19) 0.16474(11) 0.0250(6) Uani 1 1 d . . .
C21 C 0.1063(4) 0.27471(16) 0.40654(10) 0.0168(5) Uani 1 1 d . . .
H21 H -0.0051 0.2679 0.4304 0.020 Uiso 1 1 calc R . .
C22 C 0.1850(4) 0.18255(17) 0.39346(10) 0.0178(5) Uani 1 1 d . . .
C23 C 0.1071(4) 0.10322(18) 0.41230(11) 0.0240(6) Uani 1 1 d . . .
H23 H -0.0009 0.1047 0.4346 0.029 Uiso 1 1 calc R . .
C24 C 0.1892(5) 0.02170(19) 0.39812(12) 0.0311(7) Uani 1 1 d . . .
H24 H 0.1368 -0.0327 0.4108 0.037 Uiso 1 1 calc R . .
C25 C 0.2450(4) 0.45061(17) 0.44252(11) 0.0227(6) Uani 1 1 d . . .
H25A H 0.2124 0.4719 0.4078 0.034 Uiso 1 1 calc R . .
H25B H 0.3555 0.4858 0.4572 0.034 Uiso 1 1 calc R . .
H25C H 0.1291 0.4575 0.4637 0.034 Uiso 1 1 calc R . .
C26 C 0.0291(4) 0.32381(18) 0.35769(10) 0.0200(5) Uani 1 1 d . . .
H26A H -0.0011 0.3869 0.3663 0.024 Uiso 1 1 calc R . .
H26B H -0.0956 0.2951 0.3451 0.024 Uiso 1 1 calc R . .
C27 C 0.3348(4) 0.3843(2) 0.56049(11) 0.0266(6) Uani 1 1 d . . .
C28 C 0.6979(4) 0.33115(17) 0.51225(10) 0.0200(5) Uani 1 1 d . . .
C29 C 0.5386(4) 0.1571(2) 0.49165(11) 0.0260(6) Uani 1 1 d . . .
C210 C 0.1687(4) 0.20920(19) 0.53689(11) 0.0247(6) Uani 1 1 d . . .
C211 C 0.5463(4) 0.22830(18) 0.59281(11) 0.0235(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
W1 C111 2.015(3) . ?
W1 C110 2.034(3) . ?
W1 C17 2.044(3) . ?
W1 C18 2.048(3) . ?
W1 C19 2.049(3) . ?
W1 P1 2.5058(7) . ?
W2 C211 2.011(3) . ?
W2 C28 2.026(3) . ?
W2 C27 2.038(3) . ?
W2 C210 2.055(3) . ?
W2 C29 2.062(3) . ?
W2 P2 2.5048(7) . ?
P1 C15 1.826(3) . ?
P1 C11 1.860(3) . ?
P1 C26 1.861(3) . ?
P2 C25 1.822(3) . ?
P2 C21 1.854(3) . ?
P2 C16 1.865(3) . ?
O11 C17 1.138(4) . ?
O12 C18 1.144(3) . ?
O13 C19 1.143(3) . ?
O14 C110 1.143(3) . ?
O15 C111 1.145(3) . ?
O21 C27 1.145(4) . ?
O22 C28 1.147(3) . ?
O23 C29 1.134(4) . ?
O24 C210 1.137(3) . ?
O25 C211 1.136(3) . ?
C11 C12 1.513(3) . ?
C11 C16 1.547(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.393(4) . ?
C12 C22 1.395(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C24 1.383(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.517(3) . ?
C21 C26 1.549(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.393(4) . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
