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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050947.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_7050947
loop_
_publ_author_name
'Jones, Cameron'
'Junk, Peter'
'Richards, Anne F.'
'Waugh, M.'
_publ_section_title
;
The interaction of phosphavinyl Grignard reagents with group 15 halides:
synthesis and structural characterization of novel heterocyclic and
heterocage compounds
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1209
_journal_page_last               1215
_journal_paper_doi               10.1039/b204663f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C27 H40 O5 P2 W'
_chemical_formula_weight         690.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.441(2)
_cell_length_b                   18.702(4)
_cell_length_c                   15.226(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2885.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.589
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.242062(19) 0.124785(11) 0.342036(13) 0.01621(13) Uani 1 1 d . . .
P1 P 0.22516(12) 0.18188(7) 0.49340(9) 0.0141(3) Uani 1 1 d . . .
P2 P 0.32493(13) 0.27993(7) 0.55561(9) 0.0161(3) Uani 1 1 d . . .
O1 O 0.5513(4) 0.1557(3) 0.3936(3) 0.0374(11) Uani 1 1 d . . .
O2 O 0.1618(5) 0.2573(3) 0.2085(3) 0.0393(11) Uani 1 1 d . . .
O3 O -0.0573(5) 0.0755(3) 0.2786(3) 0.0445(13) Uani 1 1 d . . .
O4 O 0.2927(5) -0.0261(2) 0.4396(3) 0.0390(11) Uani 1 1 d . . .
O5 O 0.2858(5) 0.0507(3) 0.1667(3) 0.0312(10) Uani 1 1 d . . .
C1 C 0.0862(5) 0.2353(3) 0.5136(3) 0.0163(10) Uani 1 1 d . . .
C2 C 0.1472(5) 0.2988(3) 0.5414(3) 0.0163(10) Uani 1 1 d . . .
C3 C -0.0550(5) 0.2060(3) 0.4951(4) 0.0200(11) Uani 1 1 d . . .
C4 C -0.0524(7) 0.1235(3) 0.4959(5) 0.0273(15) Uani 1 1 d . . .
H4A H 0.0030 0.1067 0.4583 0.041 Uiso 1 1 calc R . .
H4B H -0.1404 0.1055 0.4733 0.041 Uiso 1 1 calc R . .
H4C H -0.0183 0.1069 0.5567 0.041 Uiso 1 1 calc R . .
C5 C -0.1334(6) 0.2264(4) 0.5644(4) 0.0308(14) Uani 1 1 d . . .
H5A H -0.2188 0.2043 0.5482 0.046 Uiso 1 1 calc R . .
H5B H -0.1435 0.2774 0.5650 0.046 Uiso 1 1 calc R . .
H5C H -0.0869 0.2104 0.6234 0.046 Uiso 1 1 calc R . .
C6 C -0.1275(6) 0.2316(4) 0.3993(4) 0.0289(13) Uani 1 1 d . . .
H6A H -0.0788 0.2168 0.3564 0.043 Uiso 1 1 calc R . .
H6B H -0.1342 0.2828 0.3989 0.043 Uiso 1 1 calc R . .
H6C H -0.2143 0.2112 0.3832 0.043 Uiso 1 1 calc R . .
C7 C 0.1025(6) 0.3679(3) 0.5785(4) 0.0200(12) Uani 1 1 d . . .
C8 C 0.2077(6) 0.4258(3) 0.5833(4) 0.0262(12) Uani 1 1 d . . .
H8A H 0.1824 0.4681 0.6106 0.039 Uiso 1 1 calc R . .
H8B H 0.2158 0.4368 0.5232 0.039 Uiso 1 1 calc R . .
H8C H 0.2909 0.4089 0.6189 0.039 Uiso 1 1 calc R . .
C9 C -0.0269(6) 0.3978(4) 0.5192(4) 0.0266(13) Uani 1 1 d . . .
H9A H -0.0442 0.4439 0.5416 0.040 Uiso 1 1 calc R . .
H9B H -0.0982 0.3660 0.5211 0.040 Uiso 1 1 calc R . .
H9C H -0.0190 0.4023 0.4579 0.040 Uiso 1 1 calc R . .
C10 C 0.0919(7) 0.3544(4) 0.6762(4) 0.0269(13) Uani 1 1 d . . .
H10A H 0.0637 0.3974 0.7003 0.040 Uiso 1 1 calc R . .
H10B H 0.1766 0.3404 0.7126 0.040 Uiso 1 1 calc R . .
H10C H 0.0290 0.3171 0.6765 0.040 Uiso 1 1 calc R . .
C11 C 0.2763(6) 0.1175(3) 0.5889(4) 0.0193(12) Uani 1 1 d . . .
H11 H 0.2295 0.0724 0.5709 0.023 Uiso 1 1 calc R . .
C12 C 0.2457(6) 0.1420(3) 0.6777(4) 0.0197(11) Uani 1 1 d . . .
H12A H 0.2895 0.1873 0.6960 0.024 Uiso 1 1 calc R . .
H12B H 0.1513 0.1496 0.6680 0.024 Uiso 1 1 calc R . .
C13 C 0.2911(5) 0.0871(3) 0.7535(4) 0.0211(11) Uani 1 1 d . . .
H13A H 0.2734 0.1050 0.8092 0.025 Uiso 1 1 calc R . .
H13B H 0.2424 0.0429 0.7377 0.025 Uiso 1 1 calc R . .
C14 C 0.4384(6) 0.0729(3) 0.7675(4) 0.0252(12) Uani 1 1 d . . .
H14A H 0.4651 0.0361 0.8132 0.030 Uiso 1 1 calc R . .
H14B H 0.4871 0.1161 0.7894 0.030 Uiso 1 1 calc R . .
C15 C 0.4727(6) 0.0489(3) 0.6797(4) 0.0256(12) Uani 1 1 d . . .
H15A H 0.5676 0.0435 0.6901 0.031 Uiso 1 1 calc R . .
H15B H 0.4324 0.0028 0.6615 0.031 Uiso 1 1 calc R . .
C16 C 0.4241(5) 0.1031(3) 0.6044(4) 0.0198(11) Uani 1 1 d . . .
H16A H 0.4423 0.0853 0.5488 0.024 Uiso 1 1 calc R . .
H16B H 0.4721 0.1475 0.6199 0.024 Uiso 1 1 calc R . .
C17 C 0.3923(5) 0.3219(3) 0.4651(4) 0.0196(11) Uani 1 1 d . . .
H17 H 0.4319 0.2826 0.4381 0.024 Uiso 1 1 calc R . .
C18 C 0.5077(6) 0.3727(3) 0.5066(5) 0.0260(14) Uani 1 1 d . . .
H18A H 0.4743 0.4147 0.5311 0.031 Uiso 1 1 calc R . .
H18B H 0.5695 0.3488 0.5557 0.031 Uiso 1 1 calc R . .
C19 C 0.5785(7) 0.3952(4) 0.4330(5) 0.0377(16) Uani 1 1 d . . .
H19A H 0.6484 0.4287 0.4585 0.045 Uiso 1 1 calc R . .
H19B H 0.6184 0.3534 0.4127 0.045 Uiso 1 1 calc R . .
C20 C 0.4837(6) 0.4293(3) 0.3531(5) 0.0333(14) Uani 1 1 d . . .
H20A H 0.5302 0.4409 0.3070 0.040 Uiso 1 1 calc R . .
H20B H 0.4500 0.4735 0.3723 0.040 Uiso 1 1 calc R . .
C21 C 0.3687(7) 0.3794(3) 0.3133(5) 0.0288(15) Uani 1 1 d . . .
H21A H 0.4015 0.3367 0.2899 0.035 Uiso 1 1 calc R . .
H21B H 0.3079 0.4030 0.2635 0.035 Uiso 1 1 calc R . .
C22 C 0.2965(6) 0.3587(3) 0.3857(4) 0.0230(12) Uani 1 1 d . . .
H22A H 0.2241 0.3267 0.3600 0.028 Uiso 1 1 calc R . .
H22B H 0.2601 0.4012 0.4071 0.028 Uiso 1 1 calc R . .
C23 C 0.4386(6) 0.1470(4) 0.3766(4) 0.0236(12) Uani 1 1 d . . .
C24 C 0.1927(6) 0.2130(3) 0.2617(4) 0.0258(12) Uani 1 1 d . . .
C25 C 0.0484(6) 0.0951(4) 0.3024(4) 0.0269(13) Uani 1 1 d . . .
C26 C 0.2775(6) 0.0290(3) 0.4072(4) 0.0235(12) Uani 1 1 d . . .
C27 C 0.2691(5) 0.0785(3) 0.2310(4) 0.0227(12) 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 C27 1.979(5) . ?
W1 C23 2.034(6) . ?
W1 C26 2.037(6) . ?
W1 C25 2.042(6) . ?
W1 C24 2.044(6) . ?
W1 P1 2.5845(14) . ?
P1 C1 1.847(5) . ?
P1 C11 1.865(6) . ?
P1 P2 2.2063(19) . ?
P2 C2 1.849(5) . ?
P2 C17 1.865(6) . ?
O1 C23 1.153(8) . ?
O2 C24 1.150(8) . ?
O3 C25 1.136(8) . ?
O4 C26 1.137(7) . ?
O5 C27 1.158(7) . ?
C1 C2 1.366(8) . ?
C1 C3 1.533(7) . ?
C2 C7 1.527(7) . ?
C3 C5 1.531(8) . ?
C3 C4 1.544(8) . ?
C3 C6 1.548(8) . ?
C7 C8 1.533(8) . ?
C7 C9 1.537(8) . ?
C7 C10 1.538(8) . ?
C11 C16 1.527(8) . ?
C11 C12 1.533(8) . ?
C12 C13 1.532(8) . ?
C13 C14 1.524(8) . ?
C14 C15 1.533(8) . ?
C15 C16 1.523(7) . ?
C17 C22 1.534(8) . ?
C17 C18 1.545(8) . ?
C18 C19 1.543(10) . ?
C19 C20 1.511(10) . ?
C20 C21 1.526(9) . ?
C21 C22 1.528(9) . ?
