#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/12/8101234.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_8101234
loop_
_publ_author_name
'Hein, Peter'
'Lügger, Thomas'
'Hahn, F. Ekkehardt'
'Rettig, Steven J.'
'Orvig, Chris'
_publ_section_title
;
Crystal structure of (2-hydroxy-5-methylphenyl)diphenylphosphineoxide, 
(C₆H₅)₂P(O)(CH₃C₆H₃OH)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C19 H17 O2 P '
_chemical_formula_sum            'C19 H17 O2 P'
_chemical_formula_weight         308.32
_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
_cell_angle_beta                 99.7770(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.366(2)
_cell_length_b                   11.6932(10)
_cell_length_c                   14.5539(6)
_cell_measurement_temperature    180.2
_cell_volume                     1570.8(3)
_diffrn_ambient_temperature      180.2
_exptl_crystal_density_diffrn    1.304
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H17 O2 P '
_cod_database_code               8101234
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
P(1) 0.37113(6) 0.40264(4) 0.20447(4) 0.01670(13) 1.000 . Uani d ?
O(1) 0.39699(15) 0.51938(9) 0.16680(9) 0.0233(4) 1.000 . Uani d ?
O(2) 0.2187(2) 0.19379(10) 0.26610(10) 0.0265(4) 1.000 D Uani d ?
C(1) 0.1800(2) 0.37631(13) 0.19618(13) 0.0164(5) 1.000 . Uani d ?
C(2) 0.1232(2) 0.27553(14) 0.22810(13) 0.0168(5) 1.000 . Uani d ?
C(3) -0.0249(2) 0.26230(15) 0.22009(14) 0.0224(6) 1.000 . Uani d ?
C(4) -0.1176(2) 0.3462(2) 0.17671(15) 0.0265(6) 1.000 . Uani d ?
C(5) -0.0652(2) 0.4469(2) 0.14278(14) 0.0245(6) 1.000 . Uani d ?
C(6) 0.0835(2) 0.46007(14) 0.15337(14) 0.0199(5) 1.000 . Uani d ?
C(7) -0.1678(3) 0.5366(2) 0.0966(2) 0.0386(7) 1.000 . Uani d ?
C(8) 0.4524(2) 0.29728(14) 0.13818(13) 0.0156(5) 1.000 . Uani d ?
C(9) 0.4870(2) 0.32863(15) 0.05296(14) 0.0205(6) 1.000 . Uani d ?
C(10) 0.5545(2) 0.2531(2) 0.00124(13) 0.0254(6) 1.000 . Uani d ?
C(11) 0.5882(2) 0.1423(2) 0.03611(15) 0.0278(6) 1.000 . Uani d ?
C(12) 0.5543(2) 0.1100(2) 0.12087(14) 0.0269(6) 1.000 . Uani d ?
C(13) 0.4870(2) 0.18709(15) 0.17318(14) 0.0231(6) 1.000 . Uani d ?
C(14) 0.4595(2) 0.38452(14) 0.32346(13) 0.0176(5) 1.000 . Uani d ?
C(15) 0.6102(2) 0.3892(2) 0.34115(14) 0.0263(6) 1.000 . Uani d ?
C(16) 0.6841(2) 0.3743(2) 0.4315(2) 0.0321(7) 1.000 . Uani d ?
C(17) 0.6096(3) 0.3555(2) 0.50351(15) 0.0338(6) 1.000 . Uani d ?
C(18) 0.4605(3) 0.3519(2) 0.48744(15) 0.0350(7) 1.000 . Uani d ?
C(19) 0.3852(2) 0.3668(2) 0.39695(15) 0.0273(6) 1.000 . Uani d ?
H(1) 0.167(2) 0.1437(15) 0.2905(15) 0.068(8) 1.000 D Uiso d ?
H(2) -0.0647 0.1937 0.2451 0.027 1.000 . Uiso c ?
H(3) -0.2225 0.3344 0.1697 0.032 1.000 . Uiso c ?
H(4) 0.1228 0.5301 0.1302 0.024 1.000 . Uiso c ?
H(5) -0.1129 0.6043 0.0836 0.046 1.000 . Uiso c ?
H(6) -0.2358 0.5576 0.1381 0.046 1.000 . Uiso c ?
H(7) -0.2217 0.5063 0.0381 0.046 1.000 . Uiso c ?
H(8) 0.4631 0.4058 0.0289 0.025 1.000 . Uiso c ?
H(9) 0.5787 0.2764 -0.0590 0.030 1.000 . Uiso c ?
H(10) 0.6360 0.0879 0.0000 0.033 1.000 . Uiso c ?
H(11) 0.5774 0.0325 0.1446 0.032 1.000 . Uiso c ?
H(12) 0.4642 0.1644 0.2339 0.028 1.000 . Uiso c ?
H(13) 0.6640 0.4030 0.2900 0.032 1.000 . Uiso c ?
H(14) 0.7902 0.3771 0.4439 0.039 1.000 . Uiso c ?
H(15) 0.6629 0.3447 0.5669 0.041 1.000 . Uiso c ?
H(16) 0.4077 0.3389 0.5391 0.042 1.000 . Uiso c ?
H(17) 0.2791 0.3648 0.3852 0.033 1.000 . Uiso c ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P(1) O(1) 1.5058(14) . . yes
P(1) C(1) 1.800(2) . . yes
P(1) C(8) 1.810(2) . . yes
P(1) C(14) 1.801(2) . . yes
O(2) C(2) 1.361(2) . . yes
O(2) H(1) 0.875(15) . . no
C(1) C(2) 1.404(3) . . yes
C(1) C(6) 1.405(3) . . yes
C(2) C(3) 1.382(3) . . yes
C(3) C(4) 1.388(3) . . yes
C(3) H(2) 0.98 . . no
C(4) C(5) 1.398(3) . . yes
C(4) H(3) 0.98 . . no
C(5) C(6) 1.384(3) . . yes
C(5) C(7) 1.501(3) . . yes
C(6) H(4) 0.98 . . no
C(7) H(5) 0.98 . . no
C(7) H(6) 0.98 . . no
C(7) H(7) 0.98 . . no
C(8) C(9) 1.383(3) . . yes
C(8) C(13) 1.403(3) . . yes
C(9) C(10) 1.382(3) . . yes
C(9) H(8) 0.98 . . no
C(10) C(11) 1.408(3) . . yes
C(10) H(9) 0.98 . . no
C(11) C(12) 1.378(3) . . yes
C(11) H(10) 0.98 . . no
C(12) C(13) 1.397(3) . . yes
C(12) H(11) 0.98 . . no
C(13) H(12) 0.98 . . no
C(14) C(15) 1.393(3) . . yes
C(14) C(19) 1.387(3) . . yes
C(15) C(16) 1.390(3) . . yes
C(15) H(13) 0.98 . . no
C(16) C(17) 1.371(3) . . yes
C(16) H(14) 0.98 . . no
C(17) C(18) 1.377(4) . . yes
C(17) H(15) 0.98 . . no
C(18) C(19) 1.395(3) . . yes
C(18) H(16) 0.98 . . no
C(19) H(17) 0.98 . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21107265
