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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/7/05/09/7050953.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_7050953
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            'C22 H40 Cl P3'
_chemical_formula_weight         432.90
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.124(2)
_cell_length_b                   23.941(5)
_cell_length_c                   9.791(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2373.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.212
_cod_database_code               7050953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
Cl1 Cl 0.0000 0.20563(7) 0.2500 0.0509(6) Uani 1 2 d S . .
P1 P 0.0591(3) 0.28510(10) 0.1844(3) 0.0278(6) Uani 0.50 1 d P . .
P2 P 0.0457(2) 0.39047(10) 0.1998(3) 0.0253(6) Uani 0.50 1 d P . .
P2' P 0.1006(3) 0.32904(10) 0.1301(3) 0.0267(6) Uani 0.50 1 d P . .
C1 C 0.1642(5) 0.3953(2) 0.0562(5) 0.0305(12) Uani 1 1 d . . .
C2 C 0.1060(15) 0.4327(12) -0.0532(19) 0.054(5) Uani 0.51(3) 1 d PU A 1
H2A H 0.0292 0.4139 -0.0906 0.064 Uiso 0.51(3) 1 calc PR A 1
H2B H 0.0747 0.4665 -0.0090 0.064 Uiso 0.51(3) 1 calc PR A 1
C2A C 0.1218(14) 0.4035(10) -0.0843(15) 0.036(5) Uani 0.49(3) 1 d PU A 2
H2A1 H 0.0276 0.4108 -0.0836 0.043 Uiso 0.49(3) 1 calc PR A 2
H2A2 H 0.1353 0.3687 -0.1330 0.043 Uiso 0.49(3) 1 calc PR A 2
C3 C 0.1870(6) 0.4489(3) -0.1636(7) 0.068(2) Uani 1 1 d . . .
H3A H 0.1514 0.4834 -0.2004 0.082 Uiso 1 1 calc R A 1
H3B H 0.1781 0.4207 -0.2342 0.082 Uiso 1 1 calc R A 1
C4 C 0.3296(5) 0.4576(2) -0.1396(5) 0.0418(15) Uani 1 1 d . A .
H4A H 0.3439 0.4964 -0.1154 0.050 Uiso 1 1 calc R B 1
H4B H 0.3766 0.4506 -0.2243 0.050 Uiso 1 1 calc R B 1
C5 C 0.3877(15) 0.4215(10) -0.030(2) 0.042(5) Uani 0.49(4) 1 d PU A 1
H5A H 0.4222 0.3881 -0.0733 0.051 Uiso 0.49(4) 1 calc PR A 1
H5B H 0.4623 0.4414 0.0088 0.051 Uiso 0.49(4) 1 calc PR A 1
C5A C 0.3749(17) 0.4471(11) 0.0034(19) 0.044(5) Uani 0.51(4) 1 d PU A 2
H5A1 H 0.4677 0.4369 0.0004 0.053 Uiso 0.51(4) 1 calc PR A 2
H5A2 H 0.3682 0.4818 0.0539 0.053 Uiso 0.51(4) 1 calc PR A 2
C6 C 0.3054(6) 0.4044(3) 0.0792(6) 0.068(2) Uani 1 1 d . A .
H6A H 0.3136 0.4322 0.1508 0.081 Uiso 1 1 calc R C 1
H6B H 0.3416 0.3699 0.1150 0.081 Uiso 1 1 calc R C 1
C7 C -0.0843(5) 0.3327(2) 0.1736(5) 0.0269(12) Uani 1 1 d . . .
C8 C -0.1958(5) 0.3289(2) 0.0712(5) 0.0300(12) Uani 1 1 d . A .
C9 C -0.2503(5) 0.3866(2) 0.0355(6) 0.0429(15) Uani 1 1 d . . .
H9A H -0.3135 0.3832 -0.0372 0.064 Uiso 1 1 calc R A .
H9B H -0.1792 0.4104 0.0068 0.064 Uiso 1 1 calc R . .
H9C H -0.2924 0.4024 0.1143 0.064 Uiso 1 1 calc R . .
C10 C -0.3082(5) 0.2934(2) 0.1290(5) 0.0411(14) Uani 1 1 d . . .
H10A H -0.3788 0.2915 0.0638 0.062 Uiso 1 1 calc R A .
H10B H -0.3400 0.3100 0.2120 0.062 Uiso 1 1 calc R . .
H10C H -0.2763 0.2564 0.1477 0.062 Uiso 1 1 calc R . .
C11 C -0.1448(6) 0.3000(2) -0.0589(5) 0.0447(15) Uani 1 1 d . . .
H11A H -0.2140 0.2988 -0.1259 0.067 Uiso 1 1 calc R A .
H11B H -0.1175 0.2626 -0.0373 0.067 Uiso 1 1 calc R . .
H11C H -0.0710 0.3205 -0.0947 0.067 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
Cl1 P1 2.095(3) . ?
Cl1 P1 2.095(3) 3 ?
P1 P2' 1.251(3) . ?
P1 P1 1.756(5) 3 ?
P1 C7 1.816(5) 3 ?
P1 C7 1.848(5) . ?
P1 P2 2.531(3) . ?
P1 P2' 2.650(4) 3 ?
P2 P2 1.350(5) 3 ?
P2 P2' 1.714(3) . ?
P2 C1 1.852(5) . ?
P2 C7 1.898(5) 3 ?
P2 C7 1.926(5) . ?
P2 P2' 2.671(4) 3 ?
P2' C1 1.858(5) . ?
P2' C7 1.922(5) . ?
P2' C7 1.931(5) 3 ?
P2' P1 2.650(4) 3 ?
P2' P2 2.671(4) 3 ?
C1 C2A 1.454(13) . ?
C1 C6 1.463(7) . ?
C1 C2 1.516(16) . ?
C2 C3 1.410(16) . ?
C2A C3 1.490(14) . ?
C3 C4 1.478(8) . ?
C4 C5A 1.496(15) . ?
C4 C5 1.498(16) . ?
C5 C6 1.416(16) . ?
C5A C6 1.445(16) . ?
C7 C8 1.513(6) . ?
C7 P1 1.816(5) 3 ?
C7 P2 1.898(5) 3 ?
C7 P2' 1.931(5) 3 ?
C8 C9 1.528(6) . ?
C8 C10 1.528(6) . ?
C8 C11 1.539(7) . ?
