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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/2/00/19/2001986.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_2001986
loop_
_publ_author_name
'Churchill, M. R.'
'See, R. F.'
'Randall, S. L.'
'Atwood, J. D.'
_publ_section_title
;
 Structure of tri-<i>p</i>-tolylphosphine oxide hemihydrate,
 P(<i>p</i>-C~6~H~4~CH~3~)~3~O.1/2H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              345
_journal_page_last               347
_journal_paper_doi               10.1107/S0108270192006073
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H21 O1 P1,0.5(H2 O1)'
_chemical_formula_sum            'C21 H22 O1.5 P'
_chemical_formula_weight         329.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.192(3)
_cell_length_b                   12.382(2)
_cell_length_c                   19.353(3)
_cell_volume                     3748.0(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.147
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1400
_cod_data_source_file            br1002.cif
_cod_data_source_block           br1002_structure_1_of_1
_cod_original_formula_sum        'C21 H22 O1.5 P1'
_cod_database_code               2001986
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .39110(10) .24860(10) .39600(10) .0730(10)
O(1) .4442(2) .2463(2) .34410(10) .1080(10)
C(11) .3072(2) .1491(3) .3769(2) .060(2)
C(12) .2766(2) .1000(3) .4290(2) .063(2)
C(13) .2099(2) .0273(3) .4117(2) .067(2)
C(14) .1716(2) .0017(3) .3421(3) .072(2)
C(15) .2033(3) .0486(4) .2899(2) .095(2)
C(16) .2698(3) .1210(3) .3069(2) .091(2)
C(17) .0962(3) -.0742(4) .3239(3) .114(3)
C(21) .4517(2) .2232(3) .4863(2) .063(2)
C(22) .4324(2) .2667(3) .5455(2) .074(2)
C(23) .4785(3) .2410(3) .6139(2) .083(2)
C(24) .5457(3) .1702(4) .6258(3) .088(2)
C(25) .5661(3) .1262(3) .5671(4) .103(3)
C(26) .5202(3) .1515(3) .4979(3) .090(2)
C(27) .5975(3) .1429(6) .7019(3) .135(3)
C(31) .3393(3) .3766(3) .3983(2) .065(2)
C(32) .2513(3) .3894(3) .3793(2) .073(2)
C(33) .2142(3) .4892(4) .3789(2) .081(2)
C(34) .2629(3) .5815(3) .3975(2) .078(2)
C(35) .3506(3) .5688(3) .4169(2) .081(2)
C(36) .3886(3) .4696(3) .4171(2) .075(2)
C(37) .2216(4) .6909(4) .3966(3) .114(3)
O(1S) .5000 .1086(5) .2500 .157(4)
H(1S) .497(4) .150(4) .215(3) .18(3)
H(12A) .3020 .1166 .4784 ?
H(13A) .1901 -.0057 .4493 ?
H(15A) .1790 .0297 .2407 ?
H(16A) .2901 .1530 .2692 ?
H(17A) .0990 -.1166 .2830 ?
H(17B) .0439 -.0336 .3130 ?
H(17C) .0965 -.1213 .3634 ?
H(22A) .3856 .3166 .5391 ?
H(23A) .4627 .2727 .6538 ?
H(25A) .6132 .0769 .5743 ?
H(26A) .5363 .1190 .4583 ?
H(27A) .5701 .0848 .7202 ?
H(27B) .6008 .2048 .7323 ?
H(27C) .6545 .1214 .7020 ?
H(32A) .2154 .3270 .3662 ?
H(33A) .1530 .4949 .3654 ?
H(35A) .3860 .6315 .4305 ?
H(36A) .4499 .4644 .4306 ?
H(37A) .2025 .7001 .4392 ?
H(37B) .1735 .6978 .3557 ?
H(37C) .2622 .7467 .3947 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) P(1) C(11) 112.8(2)
C(11) P(1) C(21) 105.8(2)
C(11) P(1) C(31) 106.0(2)
P(1) C(11) C(12) 123.3(3)
C(12) C(11) C(16) 117.3(3)
C(12) C(13) C(14) 121.2(4)
C(13) C(14) C(17) 120.5(4)
C(14) C(15) C(16) 121.2(4)
P(1) C(21) C(22) 123.9(3)
C(22) C(21) C(26) 117.4(4)
C(22) C(23) C(24) 121.4(4)
C(23) C(24) C(27) 121.2(5)
C(24) C(25) C(26) 121.7(4)
P(1) C(31) C(32) 123.2(3)
C(32) C(31) C(36) 117.1(4)
C(32) C(33) C(34) 121.5(4)
C(33) C(34) C(37) 121.2(5)
C(34) C(35) C(36) 122.1(4)
H(1S) O(1S) H(1SA) 106.(7)
O(1) P(1) C(21) 112.9(2)
O(1) P(1) C(31) 112.9(2)
C(21) P(1) C(31) 105.7(2)
P(1) C(11) C(16) 119.4(3)
C(11) C(12) C(13) 121.3(3)
C(13) C(14) C(15) 117.8(3)
C(15) C(14) C(17) 121.7(4)
C(11) C(16) C(15) 121.3(4)
P(1) C(21) C(26) 118.7(3)
C(21) C(22) C(23) 121.7(4)
C(23) C(24) C(25) 117.6(4)
C(25) C(24) C(27) 121.2(4)
C(21) C(26) C(25) 120.2(5)
P(1) C(31) C(36) 119.6(3)
C(31) C(32) C(33) 121.5(4)
C(33) C(34) C(35) 117.0(4)
C(35) C(34) C(37) 121.8(4)
C(31) C(36) C(35) 120.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P(1) O(1) 1.482(3)
P(1) C(21) 1.798(3)
C(11) C(12) 1.376(5)
C(12) C(13) 1.378(5)
C(14) C(15) 1.373(7)
C(15) C(16) 1.374(6)
C(21) C(26) 1.394(5)
C(23) C(24) 1.369(6)
C(24) C(27) 1.532(7)
C(31) C(32) 1.385(6)
C(32) C(33) 1.373(6)
C(34) C(35) 1.381(7)
C(35) C(36) 1.374(6)
O(1S) H(1S) 0.85(5)
P(1) C(11) 1.799(3)
P(1) C(31) 1.799(4)
C(11) C(16) 1.379(5)
C(13) C(14) 1.368(6)
C(14) C(17) 1.509(6)
C(21) C(22) 1.372(6)
C(22) C(23) 1.379(5)
C(24) C(25) 1.374(9)
C(25) C(26) 1.389(8)
C(31) C(36) 1.395(6)
C(33) C(34) 1.382(6)
C(34) C(37) 1.509(7)
O(1S) H(1S) 0.85(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 85679802