#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004734.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_2004734
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	1052
_journal_page_last    	1054
_publ_section_title
;
8-(3-Methylphenoxy)-16H-dinaphtho[2,1-d;1',2'-g][1,3,2]dioxaphosphocine 8-Oxide
;
_chemical_formula_iupac    	'C28 H21 O4 P1'
_chemical_formula_moiety    	'C28 H21 O4 P1'
_chemical_formula_sum            'C28 H21 O4 P'
_[local]_cod_chemical_formula_sum_orig 'C28 H21 O4 P1'
_chemical_formula_weight    	452.45
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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'
_cell_length_a    	11.721(1)
_cell_length_b    	13.156(1)
_cell_length_c    	14.278(1)
_cell_angle_alpha    	90.
_cell_angle_beta    	95.10(1)
_cell_angle_gamma    	90.
_cell_volume    	2193.0(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.370
_exptl_crystal_density_meas    	1.40
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
P .0576(1) .2056(1) .4991(1) 2.90(1)
O(1) .0423(1) .1593(1) .4066(1) 3.76(3)
O(2) .0276(1) .3217(1) .5044(1) 3.01(3)
O(3) .1833(1) .1946(1) .5471(1) 3.79(3)
O(4) -.0136(1) .1584(1) .5768(1) 3.55(3)
C(1) .0325(1) .3898(1) .4283(1) 2.76(4)
C(2) -.0729(1) .4317(1) .3947(1) 3.31(4)
C(3) -.0762(1) .5011(1) .3243(1) 3.58(5)
C(4) .0249(1) .5299(1) .2844(1) 3.20(5)
C(5) .0216(2) .6007(1) .2089(1) 4.14(6)
C(6) .1177(2) .6251(2) .1677(1) 4.56(6)
C(7) .2228(2) .5818(2) .2002(1) 4.36(6)
C(8) .2302(1) .5147(1) .2733(1) 3.53(5)
C(9) .1320(1) .4859(1) .3186(1) 2.87(4)
C(10) .1346(1) .4136(1) .3947(1) 2.71(4)
C(11) .2443(1) .3596(1) .4307(1) 3.01(4)
C(12) .2743(1) .3574(1) .5367(1) 2.87(4)
C(13) .3368(1) .4385(1) .5845(1) 2.90(4)
C(14) .3626(1) .5307(1) .5386(1) 3.46(5)
C(15) .4199(2) .6073(1) .5878(1) 4.16(5)
C(16) .4560(2) .5961(2) .6834(2) 4.39(5)
C(17) .4338(2) .5094(2) .7291(1) 3.96(5)
C(18) .3721(1) .4290(1) .6821(1) 3.18(5)
C(19) .3432(2) .3397(1) .7310(1) 3.67(4)
C(20) .2799(2) .2656(1) .6860(1) 3.62(5)
C(21) .2463(1) .2762(1) .5897(1) 3.12(4)
C(22) -.1336(1) .1422(1) .5580(1) 3.24(4)
C(23) -.1720(2) .0680(1) .4953(1) 3.96(5)
C(24) -.2886(2) .0512(2) .4816(2) 4.72(5)
C(25) -.3639(2) .1068(2) .5306(2) 4.79(6)
C(26) -.3243(2) .1804(1) .5946(1) 4.18(6)
C(27) -.2063(2) .1984(1) .6074(1) 3.84(5)
C(28) -.4054(2) .2383(2) .6501(2) 6.05(8)
H(C2) -.1395 .4091 .4271 458
H(C3) -.1461 .5327 .3018 543
H(C5) -.0531 .6352 .1882 636
H(C6) .1149 .6748 .1144 681
H(C7) .2915 .5970 .1697 720
H(C8) .3035 .4865 .2924 462
H(C11) .3089 .3881 .4046 474
H'(C11) .2397 .2875 .4063 398
H(C14) .3370 .5417 .4672 543
H(C15) .4282 .6688 .5531 624
H(C16) .4981 .6505 .7172 621
H(C17) .4555 .4965 .7960 514
H(C19) .3670 .3375 .7982 600
H(C20) .2569 .2044 .7187 464
H(C23) -.1160 .0280 .4642 659
H(C24) -.3149 .0003 .4318 750
H(C25) -.4484 .0949 .5260 735
H(C27) -.1778 .2478 .6501 519
H(C28A) -.4056 .3146 .6402 1013
H'(C28) -.4837 .2245 .6260 1159
H''(C28) -.3882 .2418 .7160 977
_cod_database_code 2004734