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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000628.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_2000628
loop_
_publ_author_name
'Fuquen, R. M.'
'Lechat, J. R.'
_publ_section_title
;
 Structure of the 1:1 complex formed by triphenylphosphine oxide and
 4-nitrophenol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1690
_journal_page_last               1692
_journal_paper_doi               10.1107/S0108270192001227
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H15 O1 P1,C6 H5 N1 O3'
_chemical_formula_sum            'C24 H20 N O4 P'
_chemical_formula_weight         417.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                92.01(2)
_cell_angle_beta                 102.90(2)
_cell_angle_gamma                106.250(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6330(10)
_cell_length_b                   9.966(2)
_cell_length_c                   13.317(4)
_cell_volume                     1066.4(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      1.30
_exptl_crystal_F_000             436
_cod_data_source_file            cd0076.cif
_cod_data_source_block           cd0076a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1066.4(5)
_cod_original_formula_sum        'C24 H20 N1 O4 P1'
_cod_database_code               2000628
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
P(1) .21340(10) .24180(10) .34330(10)
O(1) .0738(3) .1240(3) .2802(2)
O(2) .0514(4) -.0666(3) .1317(2)
O(3) -.7120(5) -.2812(6) -.0550(4)
O(4) -.6349(5) -.4393(5) -.1291(4)
N(1) -.6054(7) -.3328(6) -.0698(4)
C(1) .4110(5) .2073(4) .3612(3)
C(2) .5256(5) .2316(5) .4532(4)
C(3) .6768(6) .2037(6) .4598(5)
C(4) .7110(7) .1523(6) .3747(6)
C(5) .5965(8) .1263(7) .2836(5)
C(6) .4455(7) .1513(6) .2743(4)
C(7) .1854(4) .2748(4) .4709(3)
C(8) .1804(5) .4031(5) .5102(3)
C(9) .1544(6) .4198(5) .6088(4)
C(10) .1321(6) .3081(6) .6660(4)
C(11) .1344(6) .1798(5) .6274(4)
C(12) .1614(6) .1628(5) .5303(3)
C(13) .2322(5) .4033(4) .2859(3)
C(14) .0884(5) .4202(5) .2220(3)
C(15) .0956(6) .5430(6) .1765(4)
C(16) .2427(7) .6483(6) .1929(4)
C(17) .3851(6) .6314(5) .2537(4)
C(18) .3789(5) .5083(5) .2993(3)
C(19) -.1089(5) -.1280(4) .0820(3)
C(20) -.1469(6) -.2478(5) .0124(3)
C(21) -.3092(7) -.3148(5) -.0366(3)
C(22) -.4320(6) -.2626(5) -.0170(3)
C(23) -.3973(6) -.1440(5) .0491(3)
C(24) -.2343(6) -.0767(5) .0993(3)
H(2) .4995 .2727 .5216
H(3) .7672 .2233 .5334
H(4) .8290 .1322 .3796
H(5) .6242 .0846 .2159
H(6) .3549 .1280 .2007
H(8) .1966 .4909 .4643
H(9) .1519 .5206 .6398
H(10) .1124 .3210 .7426
H(11) .1151 .0919 .6731
H(12) .1639 .0615 .5002
H(14) -.0280 .3374 .2084
H(15) -.0157 .5565 .1274
H(16) .2465 .7449 .1579
H(17) .5015 .7138 .2659
H(18) .4917 .4945 .3463
H(20) -.0484 -.2854 -.0029
H(21) -.3401 -.4079 -.0899
H(23) -.4961 -.1038 .0616
H(24) -.2047 .0165 .1524
H(O2) .0526 .0216 .1855
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P(1) C(1) 1.799(5)
P(1) C(13) 1.788(4)
C(19) C(20) 1.400(6)
C(21) C(22) 1.373(8)
C(23) C(24) 1.377(6)
C(22) N(1) 1.461(6)
N(1) O(4) 1.231(8)
P(1) C(7) 1.801(4)
P(1) O(1) 1.492(2)
C(20) C(21) 1.368(6)
C(22) C(23) 1.368(7)
C(19) O(2) 1.348(5)
N(1) O(3) 1.220(9)
C(19) C(24) 1.378(6)
C(1) C(2) 1.357(6)
C(3) C(4) 1.35(2)
C(5) C(6) 1.370(10)
C(7) C(8) 1.380(6)
C(9) C(10) 1.364(8)
C(11) C(12) 1.377(7)
C(13) C(14) 1.397(6)
C(15) C(16) 1.370(7)
C(17) C(18) 1.381(7)
C(2) C(3) 1.394(8)
C(4) C(5) 1.347(9)
C(1) C(6) 1.393(8)
C(8) C(9) 1.393(7)
C(10) C(11) 1.368(8)
C(7) C(12) 1.386(6)
C(14) C(15) 1.377(8)
C(16) C(17) 1.370(8)
C(13) C(18) 1.369(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053435