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#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000452.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_2000452
loop_
_publ_author_name
'Lane, H. P.'
'McAuliffe, C. A.'
'Pritchard, R. G.'
_publ_section_title
;
 Triphenylphosphine oxide hydrogen bromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2002
_journal_page_last               2004
_journal_paper_doi               10.1107/S0108270192002518
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H16 O1 P1,Br1'
_chemical_formula_sum            'C18 H16 Br O P'
_chemical_formula_weight         359.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.91(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.540(3)
_cell_length_b                   17.763(5)
_cell_length_c                   10.390(6)
_cell_volume                     1684.6(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.504
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             728
_[local]_cod_data_source_file    al0534.cif
_[local]_cod_data_source_block   al0534a
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C18 H16 Br1 O1 P1'
_cod_original_cell_volume        1685.0(10)
_cod_database_code               2000452
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br(1) .23830(10) .45541(7) .74450(10)
P(1) .4472(2) .34920(10) .5081(2)
O(1) .4676(6) .4024(3) .6304(6)
C(1) .3503(8) .2659(5) .5240(10)
C(2) .3550(10) .2394(6) .6500(10)
C(3) .2860(10) .1729(6) .6650(10)
C(4) .2140(10) .1317(5) .5550(10)
C(5) .2080(10) .1584(6) .4320(10)
C(6) .2760(10) .2254(6) .4130(10)
C(7) .3517(8) .3940(4) .3562(8)
C(8) .4180(10) .4113(5) .2590(10)
C(9) .3430(10) .4464(7) .1410(10)
C(10) .1970(10) .4613(6) .1170(10)
C(11) .1300(10) .4464(7) .2150(10)
C(12) .2060(10) .4115(6) .3340(10)
C(13) .6291(8) .3259(5) .5519(8)
C(14) .7390(10) .3761(6) .5590(10)
C(15) .8840(10) .3612(9) .5710(10)
C(16) .9180(10) .2920(10) .5370(10)
C(17) .8130(10) .2390(7) .4890(10)
C(18) .6650(10) .2557(6) .4760(10)
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(1) 112.1(4)
O(1) P(1) C(7) 111.6(4)
O(1) P(1) C(13) 103.6(3)
C(1) P(1) C(7) 108.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P(1) O(1) 1.550(6)