#------------------------------------------------------------------------------
#$Date: 2017-03-27 01:49:19 +0300 (Mon, 27 Mar 2017) $
#$Revision: 194537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000933.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_2000933
loop_
_publ_author_name
'Alyea, E. C.'
'Ferguson, G.'
'Gallagher, J. F.'
_publ_section_title
;
 Structure of 5-phenyldibenzophosphole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              959
_journal_page_last               961
_journal_paper_doi               10.1107/S0108270191014105
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H13 P'
_chemical_formula_weight         260.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.486(2)
_cell_length_b                   12.387(3)
_cell_length_c                   26.244(5)
_cell_volume                     2758.7(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.18
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             1088
_cod_data_source_file            cd0078.cif
_cod_data_source_block           cd0078a
_cod_depositor_comments
;
 Marking two disorder assemblies after consulting the original publication.
 Atoms 'P(1A)' and 'P(1B)' were marked as belonging to disorder groups '1'
 and '2' of the disorder assembly 'A' with the occupancies of 0.89 and 0.11
 respectively; atoms 'P(2A)' and 'P(2B)' were marked as belonging to disorder
 groups '1' and '2' of the disorder assembly 'B' with the occupancies of
 0.95 and 0.05 respectively.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_cell_volume        2759.0(10)
_cod_original_formula_sum        'C18 H13 P1'
_cod_database_code               2000933
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P(1A) .7052(3) .70563(17) .0 0.89(1) A 1
P(2A) .2079(4) .52606(18) .29543(10) 0.95(1) B 1
P(1B) .211(6) .061(3) .2973(18) 0.11(1) A 2
P(2B) 1.294(4) .744(2) .0040(11) 0.05(1) B 2
C(11) .8808(10) .7829(7) .0146(4) 1 . .
C(12) 1.0164(10) .7453(12) .0393(5) 1 . .
C(13) 1.1517(11) .8105(9) .0407(5) 1 . .
C(14) 1.1473(13) .9112(9) .0197(5) 1 . .
C(15) 1.0128(12) .9508(7) -.0047(5) 1 . .
C(16) .8792(10) .8852(7) -.0068(4) 1 . .
C(21) .6224(11) .8250(7) -.0301(3) 1 . .
C(22) .4768(13) .8365(10) -.0547(6) 1 . .
C(23) .4403(17) .9305(11) -.0790(4) 1 . .
C(24) .548(2) 1.0122(14) -.0810(5) 1 . .
C(25) .6907(15) 1.0049(8) -.0576(4) 1 . .
C(26) .7298(11) .9090(6) -.0324(3) 1 . .
C(31) .5960(10) .7017(7) .0606(3) 1 . .
C(32) .6015(12) .7856(8) .0957(4) 1 . .
C(33) .5110(14) .7830(11) .1389(6) 1 . .
C(34) .4152(15) .6934(12) .1483(5) 1 . .
C(35) .4104(16) .6101(9) .1143(6) 1 . .
C(36) .5009(13) .6165(8) .0712(6) 1 . .
C(41) .3893(11) .4514(7) .2805(3) 1 . .
C(42) .5205(14) .4903(10) .2568(5) 1 . .
C(43) .6533(12) .4243(10) .2534(4) 1 . .
C(44) .6500(13) .3227(9) .2746(5) 1 . .
C(45) .5216(15) .2843(7) .2992(6) 1 . .
C(46) .3886(11) .3477(7) .3019(4) 1 . .
C(51) .1293(11) .4064(7) .3256(3) 1 . .
C(52) -.0192(11) .3935(9) .3461(5) 1 . .
C(53) -.0572(15) .2934(10) .3688(5) 1 . .
C(54) .0483(16) .2124(8) .3711(5) 1 . .
C(55) .2016(12) .2239(7) .3505(4) 1 . .
C(56) .2385(10) .3205(6) .3270(3) 1 . .
C(61) .0983(12) .5282(7) .2347(4) 1 . .
C(62) .0016(11) .6170(8) .2259(5) 1 . .
C(63) -.0863(15) .6194(9) .1811(5) 1 . .
C(64) -.0815(18) .5336(11) .1473(5) 1 . .
C(65) .0144(13) .4497(12) .1557(6) 1 . .
C(66) .1023(12) .4443(9) .2000(4) 1 . .
H(12) 1.0171 .6767 .0554 1 . .
H(13) 1.2459 .7843 .0557 1 . .
H(14) 1.2385 .9555 .0219 1 . .
H(15) 1.0110 1.0213 -.0189 1 . .
H(22) .4031 .7790 -.0533 1 . .
H(23) .3400 .9381 -.0949 1 . .
H(24) .5199 1.0762 -.0985 1 . .
H(25) .7627 1.0635 -.0587 1 . .
H(32) .6703 .8448 .0899 1 . .
H(33) .5136 .8418 .1621 1 . .
H(34) .3528 .6923 .1783 1 . .
H(35) .3448 .5493 .1204 1 . .
H(36) .4988 .5578 .0480 1 . .
H(42) .5196 .5610 .2428 1 . .
H(43) .7454 .4494 .2367 1 . .
H(44) .7405 .2782 .2715 1 . .
H(45) .5231 .2150 .3148 1 . .
H(52) -.0947 .4502 .3457 1 . .
H(53) -.1588 .2824 .3831 1 . .
H(54) .0205 .1463 .3871 1 . .
H(55) .2763 .1671 .3526 1 . .
H(62) -.0069 .6735 .2503 1 . .
H(63) -.1503 .6803 .1737 1 . .
H(64) -.1440 .5357 .1175 1 . .
H(65) .0183 .3933 .1312 1 . .
H(66) .1647 .3823 .2068 1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P(1A) C(11) 1.812(9)
P(2A) C(41) 1.838(10)
C(11) C(12) 1.400(14)
C(13) C(14) 1.365(16)
C(16) C(26) 1.465(13)
C(22) C(23) 1.363(19)
C(25) C(26) 1.398(13)
C(32) C(33) 1.371(17)
C(35) C(36) 1.37(2)
C(42) C(43) 1.395(17)
C(45) C(46) 1.377(15)
C(51) C(56) 1.412(12)
C(54) C(55) 1.415(17)
C(61) C(66) 1.381(14)
C(64) C(65) 1.34(2)
P(1A) C(21) 1.818(9)
P(2A) C(51) 1.808(9)
C(11) C(16) 1.386(12)
C(14) C(15) 1.398(18)
C(21) C(22) 1.401(16)
C(23) C(24) 1.37(2)
C(31) C(32) 1.390(14)
C(33) C(34) 1.40(2)
C(41) C(42) 1.363(15)
C(43) C(44) 1.376(17)
C(46) C(56) 1.473(13)
C(52) C(53) 1.414(18)
C(55) C(56) 1.382(12)
C(62) C(63) 1.393(17)
C(65) C(66) 1.384(18)
P(1A) C(31) 1.841(9)
P(2A) C(61) 1.846(10)
C(12) C(13) 1.404(15)
C(15) C(16) 1.396(12)
C(21) C(26) 1.385(13)
C(24) C(25) 1.36(2)
C(31) C(36) 1.357(14)
C(34) C(35) 1.36(2)
C(41) C(46) 1.403(12)
C(44) C(45) 1.35(2)
C(51) C(52) 1.378(15)
C(53) C(54) 1.345(18)
C(61) C(62) 1.392(13)
C(63) C(64) 1.38(2)
