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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100986.cif $
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#
# 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.
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data_4100986
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         'C32 H16 Mo2 O10 P2'
_chemical_formula_sum            'C32 H16 Mo2 O10 P2'
_chemical_formula_weight         814.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.529(2)
_cell_angle_beta                 98.060(1)
_cell_angle_gamma                104.808(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2748(4)
_cell_length_b                   12.0660(6)
_cell_length_c                   15.2717(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1634.16(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.655
_cod_database_code               4100986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mo1 Mo 0.46661(2) 1.163408(17) 0.211087(13) 0.02273(7) Uani 1 1 d . . .
Mo2 Mo 0.26778(2) 0.630866(17) 0.359924(14) 0.02582(7) Uani 1 1 d . . .
P1 P 0.19341(7) 1.05267(5) 0.18754(4) 0.02216(13) Uani 1 1 d . . .
P2 P 0.01157(7) 0.66155(5) 0.32127(4) 0.02563(14) Uani 1 1 d . . .
O1 O 0.4034(3) 1.4106(2) 0.20600(19) 0.0625(7) Uani 1 1 d . . .
O2 O 0.4800(2) 1.1832(2) 0.00502(13) 0.0420(5) Uani 1 1 d . . .
O3 O 0.5524(3) 0.9229(2) 0.21021(16) 0.0522(6) Uani 1 1 d . . .
O4 O 0.4545(3) 1.1695(2) 0.41898(14) 0.0540(6) Uani 1 1 d . . .
O5 O 0.8157(2) 1.2828(2) 0.24110(16) 0.0503(6) Uani 1 1 d . . .
O6 O 0.1967(4) 0.6168(2) 0.55815(16) 0.0610(7) Uani 1 1 d . . .
O7 O 0.1469(3) 0.35920(18) 0.34022(19) 0.0617(7) Uani 1 1 d . . .
O8 O 0.3298(3) 0.6507(2) 0.15922(17) 0.0584(7) Uani 1 1 d . . .
O9 O 0.4106(2) 0.90096(16) 0.39337(14) 0.0413(5) Uani 1 1 d . . .
O10 O 0.5741(3) 0.5745(3) 0.4272(3) 0.1289(19) Uani 1 1 d . . .
C1 C -0.0085(3) 0.9780(2) 0.33178(15) 0.0224(5) Uani 1 1 d . . .
C2 C -0.0819(3) 0.8841(2) 0.37819(15) 0.0228(5) Uani 1 1 d . . .
C3 C -0.1795(3) 0.9015(2) 0.43574(16) 0.0287(5) Uani 1 1 d . . .
H3 H -0.2290 0.8390 0.4672 0.034 Uiso 1 1 calc R . .
C4 C -0.2051(3) 1.0082(3) 0.44764(17) 0.0333(6) Uani 1 1 d . . .
H4 H -0.2730 1.0183 0.4864 0.040 Uiso 1 1 calc R . .
C5 C -0.1320(3) 1.1005(2) 0.40308(17) 0.0323(6) Uani 1 1 d . . .
H5 H -0.1490 1.1739 0.4117 0.039 Uiso 1 1 calc R . .
C6 C -0.0343(3) 1.0855(2) 0.34607(16) 0.0275(5) Uani 1 1 d . . .
H6 H 0.0160 1.1493 0.3161 0.033 Uiso 1 1 calc R . .
C7 C 0.0857(3) 0.9681(2) 0.26497(15) 0.0229(5) Uani 1 1 d . . .
C8 C 0.1239(3) 0.9035(2) 0.20759(16) 0.0259(5) Uani 1 1 d . . .
H8 H 0.117(4) 0.831(3) 0.186(2) 0.042(9) Uiso 1 1 d . . .
C9 C -0.0624(3) 0.7686(2) 0.36978(17) 0.0270(5) Uani 1 1 d . . .
C10 C -0.1061(3) 0.6677(2) 0.4029(2) 0.0357(6) Uani 1 1 d . . .
H10 H -0.163(3) 0.629(3) 0.447(2) 0.034(8) Uiso 1 1 d . . .
C11 C 0.0509(3) 1.0937(2) 0.10848(15) 0.0234(5) Uani 1 1 d . . .
C12 C 0.0929(3) 1.1921(2) 0.06053(17) 0.0296(5) Uani 1 1 d . . .
H12 H 0.1961 1.2332 0.0657 0.036 Uiso 1 1 calc R . .
C13 C -0.0159(3) 1.2302(2) 0.00508(18) 0.0347(6) Uani 1 1 d . . .
H13 H 0.0133 1.2965 -0.0280 0.042 Uiso 1 1 calc R . .
C14 C -0.1659(3) 1.1715(2) -0.00162(17) 0.0330(6) Uani 1 1 d . . .
H14 H -0.2402 1.1985 -0.0381 0.040 Uiso 1 1 calc R . .
C15 C -0.2084(3) 1.0733(2) 0.04472(17) 0.0308(5) Uani 1 1 d . . .
H15 H -0.3117 1.0325 0.0392 0.037 Uiso 1 1 calc R . .
C16 C -0.1012(3) 1.0339(2) 0.09909(16) 0.0281(5) Uani 1 1 d . . .
H16 H -0.1313 0.9660 0.1301 0.034 Uiso 1 1 calc R . .
C17 C -0.1086(3) 0.6106(2) 0.21534(18) 0.0307(6) Uani 1 1 d . . .
C18 C -0.0782(3) 0.5266(2) 0.1637(2) 0.0381(6) Uani 1 1 d . . .
H18 H 0.0056 0.4968 0.1831 0.046 Uiso 1 1 calc R . .
C19 C -0.1695(4) 0.4857(3) 0.0836(2) 0.0459(7) Uani 1 1 d . . .
H19 H -0.1490 0.4272 0.0491 0.055 Uiso 1 1 calc R . .
C20 C -0.2903(3) 0.5303(3) 0.0545(2) 0.0474(8) Uani 1 1 d . . .
H20 H -0.3518 0.5030 -0.0004 0.057 Uiso 1 1 calc R . .
C21 C -0.3213(3) 0.6141(3) 0.1047(2) 0.0481(8) Uani 1 1 d . . .
H21 H -0.4040 0.6447 0.0841 0.058 Uiso 1 1 calc R . .
C22 C -0.2322(3) 0.6545(3) 0.1857(2) 0.0396(7) Uani 1 1 d . . .
H22 H -0.2552 0.7114 0.2207 0.048 Uiso 1 1 calc R . .
C23 C 0.4228(3) 1.3211(2) 0.20874(19) 0.0367(6) Uani 1 1 d . . .
C24 C 0.4729(3) 1.1732(2) 0.07828(17) 0.0291(5) Uani 1 1 d . . .
C25 C 0.5194(3) 1.0072(2) 0.21105(18) 0.0328(6) Uani 1 1 d . . .
C26 C 0.4596(3) 1.1654(2) 0.34574(18) 0.0334(6) Uani 1 1 d . . .
C27 C 0.6894(3) 1.2410(2) 0.23070(17) 0.0329(6) Uani 1 1 d . . .
C28 C 0.2233(4) 0.6223(2) 0.4882(2) 0.0378(6) Uani 1 1 d . . .
C29 C 0.1846(3) 0.4562(2) 0.3445(2) 0.0368(6) Uani 1 1 d . . .
C30 C 0.3078(3) 0.6431(2) 0.2302(2) 0.0371(6) Uani 1 1 d . . .
C31 C 0.3594(3) 0.8049(2) 0.38067(17) 0.0312(5) Uani 1 1 d . . .
C32 C 0.4659(4) 0.5978(3) 0.4012(3) 0.0608(11) 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
Mo1 C27 2.017(3) . ?
Mo1 C24 2.041(3) . ?
Mo1 C23 2.044(3) . ?
Mo1 C25 2.065(3) . ?
Mo1 C26 2.067(3) . ?
Mo1 P1 2.5180(6) . ?
Mo2 C32 1.997(3) . ?
Mo2 C29 2.050(3) . ?
Mo2 C28 2.055(3) . ?
Mo2 C31 2.057(3) . ?
Mo2 C30 2.066(3) . ?
Mo2 P2 2.4885(7) . ?
P1 C8 1.795(3) . ?
P1 C7 1.808(2) . ?
P1 C11 1.830(2) . ?
P2 C10 1.781(3) . ?
P2 C9 1.808(3) . ?
P2 C17 1.834(3) . ?
O1 C23 1.139(4) . ?
O2 C24 1.136(3) . ?
O3 C25 1.135(3) . ?
O4 C26 1.127(3) . ?
O5 C27 1.138(3) . ?
O6 C28 1.129(4) . ?
O7 C29 1.131(3) . ?
O8 C30 1.132(4) . ?
O9 C31 1.138(3) . ?
O10 C32 1.130(4) . ?
C1 C6 1.399(3) . ?
C1 C2 1.416(3) . ?
C1 C7 1.456(3) . ?
C2 C3 1.398(3) . ?
C2 C9 1.457(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.311(4) . ?
C8 H8 0.91(3) . ?
C9 C10 1.311(4) . ?
C10 H10 0.96(3) . ?
C11 C16 1.397(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C22 1.403(4) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
