#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004969.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_2004969
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1556
_journal_page_last    	1558
_publ_section_title
;
8-(4-Methylphenoxy)-16H-dinaphtho[2,1-d:1',2'-g][1,3,2]dioxaphosphocine
8-Sulfide
;
_chemical_formula_sum    	'C28 H21 O3 P S'
_chemical_formula_weight    	468.51
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,1/2-y,1/2+z'
'-x,-y,-z'
'-x,1/2+y,1/2-z'
_cell_length_a    	9.803(2)
_cell_length_b    	10.467(3)
_cell_length_c    	23.386(4)
_cell_angle_alpha    	90
_cell_angle_beta    	95.69(1)
_cell_angle_gamma    	90
_cell_volume    	2387.8(9)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.30
_exptl_crystal_density_meas    	1.32
_cell_measurement_temperature    	298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S 0.4099(1) 0.2115(1) 0.1483(1) 6.47(3)
P 0.2184(1) 0.1823(1) 0.1383(1) 4.53(2)
O(1) 0.1604(2) 0.1063(2) 0.0829(1) 4.28(5)
O(2) 0.1326(2) 0.3102(2) 0.1382(1) 4.94(6)
O(3) 0.1503(2) 0.1046(2) 0.1858(1) 5.19(6)
C(1) 0.2109(3) 0.1149(3) 0.0284(1) 4.06(8)
C(2) 0.2776(4) 0.0063(3) 0.0104(1) 5.13(10)
C(3) 0.3269(4) 0.0062(3) -0.0415(1) 5.83(11)
C(4) 0.3086(3) 0.1125(3) -0.0779(1) 4.70(10)
C(5) 0.3594(4) 0.1130(4) -0.1326(2) 6.13(13)
C(6) 0.3415(4) 0.2153(4) -0.1679(1) 6.61(12)
C(7) 0.2750(3) 0.3226(4) -0.1503(1) 5.66(11)
C(8) 0.2240(3) 0.3268(3) -0.0981(1) 4.46(8)
C(9) 0.2391(3) 0.2213(3) -0.0599(1) 3.82(8)
C(10) 0.1889(3) 0.2225(3) -0.0043(1) 3.48(7)
C(11) 0.1247(3) 0.3407(3) 0.0187(1) 3.96(8)
C(12) -0.0049(3) 0.3263(3) 0.0485(1) 3.66(11)
C(13) -0.1384(3) 0.3299(3) 0.0173(1) 3.64(11)
C(14) -0.1580(3) 0.3318(3) -0.0432(1) 4.30(8)
C(15) -0.2856(4) 0.3400(3) -0.0711(1) 5.36(10)
C(16) -0.4002(4) 0.3467(4) -0.0405(2) 6.23(11)
C(17) -0.3862(3) 0.3437(4) 0.0175(2) 5.54(11)
C(18) -0.2556(3) 0.3336(3) 0.0487(1) 4.18(8)
C(19) -0.2376(3) 0.3280(3) 0.1093(1) 5.00(10)
C(20) -0.1123(3) 0.3178(3) 0.1382(1) 4.81(9)
C(21) 0.0018(3) 0.3180(3) 0.1068(1) 4.07(8)
C(22) 0.1731(3) -0.0274(3) 0.1960(1) 4.28(9)
C(23) 0.2945(3) -0.0703(3) 0.2222(1) 4.81(10)
C(24) 0.3094(4) -0.1992(4) 0.2342(1) 5.70(11)
C(25) 0.2076(5) -0.2848(4) 0.2212(1) 5.90(12)
C(26) 0.0888(5) -0.2380(4) 0.1950(2) 6.82(14)
C(27) 0.0677(4) -0.1111(4) 0.1819(1) 5.80(12)
C(28) 0.2278(7) -0.4236(5) 0.2341(2) 11.72(25)
H(2) 0.2916 -0.0559 0.0359 .0743
H(3) 0.3758 -0.0603 -0.0553 .0739
H(5) 0.4077 0.0422 -0.1434 .0718
H(6) 0.3618 0.2088 -0.2022 .0830
H(7) 0.2634 0.3968 -0.1740 .0536
H(8) 0.1783 0.4040 -0.0865 .0661
H(11) 0.1079 0.4002 -0.0102 .0537
H(11') 0.1918 0.3833 0.0457 .0537
H(14) -0.0829 0.3265 -0.0646 .0559
H(15) -0.2984 0.3368 -0.1113 .0634
H(16) -0.4797 0.3606 -0.0576 .0523
H(17) -0.4665 0.3426 0.0392 .0673
H(19) -0.3144 0.3292 0.1286 .0767
H(20) -0.0994 0.3071 0.1783 .0550
H(23) 0.3556 -0.0153 0.2349 .0496
H(24) 0.3944 -0.2255 0.2501 .0707
H(26) 0.0295 -0.2845 0.1899 .0713
H(27) -0.0100 -0.0737 0.1642 .0716
H(28) 0.1355 -0.4740 0.2205 .1155
H(28') 0.2530 -0.4348 0.2800 .1155
H(28") 0.3113 -0.4584 0.2118 .1155
_cod_database_code 2004969