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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001959
loop_
_publ_author_name
'Lynch, D. E.'
'Smith, G.'
'Byriel, K. A.'
'Kennard, C. H. L.'
_publ_section_title
;
 Molecular co-crystals of carboxylic acids. 10. Structure of the 1:1
 adduct of triphenylphosphine oxide with (pentachlorophenoxy)acetic
 acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              285
_journal_page_last               288
_journal_paper_doi               10.1107/S0108270192005572
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C18 H15 O1 P1,C8 H3 Cl5 O3'
_chemical_formula_sum            'C26 H18 Cl5 O4 P'
_chemical_formula_weight         602.7
_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                92.21(3)
_cell_angle_beta                 108.48(3)
_cell_angle_gamma                106.10(3)
_cell_formula_units_Z            2
_cell_length_a                   10.185(6)
_cell_length_b                   12.036(5)
_cell_length_c                   12.194(6)
_cell_volume                     1349.0(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.63
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             612
_cod_data_source_file            hl1007.cif
_cod_data_source_block           hl1007_structure_1_of_1
_cod_original_cell_volume        1349.0(10)
_cod_original_formula_sum        'C26 H18 Cl5 O4 P1'
_cod_database_code               2001959
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1A) .18948(9) .05650(7) .81704(7) .0516(5)
O(1A) .2730(3) .0856(2) .7361(2) .076(2)
C(11A) .2582(3) .1631(3) .9452(3) .048(2)
C(12A) .2728(4) .1328(3) 1.0564(3) .058(2)
C(13A) .3214(4) .2185(3) 1.1508(3) .067(2)
C(14A) .3555(3) .3342(3) 1.1372(3) .062(2)
C(15A) .3429(4) .3647(3) 1.0277(3) .064(2)
C(16A) .2955(3) .2810(3) .9327(3) .057(2)
C(21A) .0017(3) .0472(2) .7483(2) .049(2)
C(22A) -.0751(4) .0931(3) .8033(3) .056(2)
C(23A) -.2194(4) .0831(3) .7478(4) .074(3)
C(24A) -.2886(5) .0285(4) .6361(4) .084(3)
C(25A) -.2153(6) -.0182(5) .5801(4) .087(3)
C(26A) -.0708(6) -.0084(4) .6350(3) .076(3)
C(31A) .1920(3) -.0816(3) .8684(3) .051(2)
C(32A) .0711(4) -.1585(3) .8828(3) .055(2)
C(33A) .0811(4) -.2593(3) .9317(3) .062(2)
C(34A) .2104(5) -.2830(3) .9675(3) .074(3)
C(35A) .3300(5) -.2086(4) .9516(5) .086(3)
C(36A) .3214(4) -.1085(3) .9013(4) .074(2)
C(1B) -.1378(3) .5238(3) .6796(3) .049(2)
C(2B) -.0044(3) .5065(3) .7238(3) .053(2)
Cl(2B) .02040(10) .41390(10) .82730(10) .0840(10)
C(3B) .1101(4) .5637(3) .6884(3) .066(2)
Cl(3B) .27510(10) .54030(10) .74360(10) .1170(10)
C(4B) .0886(5) .6399(3) .6077(4) .079(3)
Cl(4B) .2310(2) .71820(10) .56850(10) .1520(10)
C(5B) -.0455(6) .6556(3) .5601(3) .074(3)
Cl(5B) -.0775(2) .74370(10) .45310(10) .1370(10)
C(6B) -.1605(4) .5977(3) .5969(3) .062(2)
Cl(6B) -.3277(2) .61800(10) .54440(10) .1110(10)
O(7B) -.2460(2) .4739(2) .7231(2) .0600(10)
C(8B) -.3325(4) .3578(3) .6672(3) .058(2)
C(9B) -.4434(3) .3122(3) .7231(3) .052(2)
O(10B) -.4670(3) .3678(2) .7939(2) .086(2)
O(11B) -.5131(3) .2020(2) .6813(2) .070(2)
H(12A) .247(4) .052(3) 1.058(3) ?
H(13A) .326(4) .195(3) 1.222(3) ?
H(14A) .384(4) .396(3) 1.209(3) ?
H(15A) .363(4) .443(3) 1.019(3) ?
H(16A) .286(3) .300(3) .859(3) ?
H(22A) -.026(3) .134(3) .883(3) ?
H(23A) -.271(4) .113(3) .786(3) ?
H(24A) -.400(6) .025(4) .593(4) ?
H(25A) -.251(6) -.059(5) .520(5) ?
H(26A) -.019(4) -.034(3) .609(3) ?
H(32A) -.021(4) -.146(3) .862(3) ?
H(33A) -.007(4) -.316(3) .938(3) ?
H(34A) .213(4) -.356(4) 1.008(3) ?
H(35A) .410(5) -.228(4) .978(4) ?
H(36A) .413(4) -.057(3) .900(3) ?
H(11B) -.575(5) .174(4) .707(4) ?
H(81B) -.386(4) .361(3) .575(3) ?
H(82B) -.274(4) .308(3) .674(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(11A) P(1A) O(1A) 112.90(10)
C(21A) P(1A) C(11A) 106.40(10)
C(31A) P(1A) C(11A) 106.20(10)
C(12A) C(11A) P(1A) 122.8(2)
C(16A) C(11A) C(12A) 118.4(3)
C(14A) C(13A) C(12A) 121.0(4)
C(16A) C(15A) C(14A) 120.9(3)
C(22A) C(21A) P(1A) 123.2(2)
C(26A) C(21A) C(22A) 117.7(4)
C(24A) C(23A) C(22A) 120.0(5)
C(26A) C(25A) C(24A) 120.5(4)
C(32A) C(31A) P(1A) 122.2(2)
C(36A) C(31A) C(32A) 118.8(3)
C(34A) C(33A) C(32A) 120.3(4)
C(36A) C(35A) C(34A) 120.6(4)
C(6B) C(1B) C(2B) 120.0(3)
O(7B) C(1B) C(6B) 119.6(3)
C(3B) C(2B) C(1B) 121.2(3)
Cl(3B) C(3B) C(2B) 120.6(3)
C(4B) C(3B) Cl(3B) 120.6(3)
C(5B) C(4B) C(3B) 120.6(3)
CL(5B) C(5B) C(4B) 121.4(3)
C(6B) C(5B) CL(5B) 118.5(4)
CL(6B) C(6B) C(1B) 118.8(3)
C(8B) O(7B) C(1B) 113.9(2)
O(10B) C(9B) C(8B) 125.3(3)
O(11B) C(9B) O(10B) 125.1(3)
C(21A) P(1A) O(1A) 111.80(10)
C(31A) P(1A) O(1A) 112.40(10)
C(31A) P(1A) C(21A) 106.70(10)
C(16A) C(11A) P(1A) 118.8(2)
C(13A) C(12A) C(11A) 120.1(3)
C(15A) C(14A) C(13A) 119.2(3)
C(15A) C(16A) C(11A) 120.5(3)
C(26A) C(21A) P(1A) 119.2(3)
C(23A) C(22A) C(21A) 121.4(3)
C(25A) C(24A) C(23A) 119.8(5)
C(25A) C(26A) C(21A) 120.6(5)
C(36A) C(31A) P(1A) 118.8(2)
C(33A) C(32A) C(31A) 120.4(3)
C(35A) C(34A) C(33A) 119.8(4)
C(35A) C(36A) C(31A) 120.0(4)
O(7B) C(1B) C(2B) 120.2(3)
Cl(2B) C(2B) C(1B) 118.8(2)
C(3B) C(2B) Cl(2B) 120.0(3)
C(4B) C(3B) C(2B) 118.8(3)
Cl(4B) C(4B) C(3B) 119.9(4)
C(5B) C(4B) Cl(4B) 119.5(4)
C(6B) C(5B) C(4B) 120.1(3)
C(5B) C(6B) C(1B) 119.2(3)
Cl(6B) C(6B) C(5B) 122.0(3)
C(9B) C(8B) O(7B) 109.0(3)
O(11B) C(9B) C(8B) 109.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1A) P(1A) 1.486(2)
C(21A) P(1A) 1.798(3)
C(12A) C(11A) 1.390(4)
C(13A) C(12A) 1.377(5)
C(15A) C(14A) 1.373(5)
C(22A) C(21A) 1.380(5)
C(23A) C(22A) 1.378(5)
C(25A) C(24A) 1.364(7)
C(32A) C(31A) 1.385(4)
C(33A) C(32A) 1.387(4)
C(35A) C(34A) 1.371(6)
C(2B) C(1B) 1.372(4)
O(7B) C(1B) 1.372(3)
C(3B) C(2B) 1.384(4)
C(4B) C(3B) 1.378(6)
C(5B) C(4B) 1.374(6)
C(6B) C(5B) 1.400(5)
C(8B) O(7B) 1.435(4)
O(10B) C(9B) 1.193(4)
C(11A) P(1A) 1.797(3)
C(31A) P(1A) 1.802(3)
C(16A) C(11A) 1.392(4)
C(14A) C(13A) 1.369(5)
C(16A) C(15A) 1.370(5)
C(26A) C(21A) 1.383(5)
C(24A) C(23A) 1.361(6)
C(26A) C(25A) 1.379(7)
C(36A) C(31A) 1.383(5)
C(34A) C(33A) 1.364(5)
C(36A) C(35A) 1.384(6)
C(6B) C(1B) 1.377(4)
Cl(2B) C(2B) 1.719(3)
Cl(3B) C(3B) 1.707(4)
Cl(4B) C(4B) 1.713(3)
Cl(5B) C(5B) 1.720(4)
Cl(6B) C(6B) 1.709(4)
C(9B) C(8B) 1.487(4)
O(11B) C(9B) 1.311(4)
