#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/13/4021318.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_4021318
loop_
_publ_author_name
'Shigekazu Ito'
'Satoshi Sekiguchi'
'Masaaki Yoshifuji'
_publ_section_title
;
 Formation and Electrochemical Properties of a
 1,4-Diphosphafulvene Including Formal Dimerization of Phosphaallene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4181
_journal_page_last               4184
_journal_paper_doi               10.1021/jo0497407
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C27 H37 O P'
_chemical_formula_weight         408.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.576(8)
_cell_angle_beta                 107.335(3)
_cell_angle_gamma                97.55(1)
_cell_formula_units_Z            2
_cell_length_a                   9.981(2)
_cell_length_b                   14.312(1)
_cell_length_c                   9.137(2)
_cell_measurement_temperature    120
_cell_volume                     1222.4(3)
_exptl_crystal_density_diffrn    1.110
_cod_original_formula_sum        'C27 H37 O P '
_cod_database_code               4021318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P(1) P 0.24765(7) 0.11049(4) 0.97695(7) 0.0365(2) Uani 1.00 d . . .
O(1) O -0.0928(2) -0.0393(1) 0.6762(2) 0.0433(5) Uani 1.00 d . . .
C(1) C 0.1392(3) 0.0456(2) 0.8205(3) 0.0386(6) Uani 1.00 d . . .
C(2) C -0.0525(2) 0.0275(2) 0.2807(3) 0.0357(6) Uani 1.00 d . . .
C(3) C -0.1521(3) 0.0336(2) 0.7411(3) 0.0462(8) Uani 1.00 d . . .
C(4) C -0.1000(2) 0.1043(2) 0.3615(2) 0.0339(6) Uani 1.00 d . . .
C(5) C -0.2427(3) 0.1179(2) 0.3135(3) 0.0396(6) Uani 1.00 d . . .
C(6) C -0.2853(3) 0.1918(2) 0.3875(3) 0.0425(7) Uani 1.00 d . . .
C(7) C -0.1854(3) 0.2557(2) 0.5098(3) 0.0432(7) Uani 1.00 d . . .
C(8) C -0.0451(3) 0.2428(2) 0.5567(3) 0.0417(7) Uani 1.00 d . . .
C(9) C -0.0017(3) 0.1680(2) 0.4847(3) 0.0382(6) Uani 1.00 d . . .
C(10) C 0.2892(2) 0.2306(1) 0.9218(2) 0.0310(5) Uani 1.00 d . . .
C(11) C 0.2263(2) 0.3050(2) 0.9763(2) 0.0336(6) Uani 1.00 d . . .
C(12) C 0.2322(2) 0.3892(2) 0.9127(2) 0.0330(6) Uani 1.00 d . . .
C(13) C 0.3002(2) 0.4051(1) 0.8021(2) 0.0297(5) Uani 1.00 d . . .
C(14) C 0.3727(2) 0.3355(2) 0.7642(2) 0.0305(5) Uani 1.00 d . . .
C(15) C 0.3746(2) 0.2496(1) 0.8243(2) 0.0298(5) Uani 1.00 d . . .
C(16) C 0.1548(3) 0.2997(2) 1.1069(3) 0.0442(7) Uani 1.00 d . . .
C(17) C 0.2574(3) 0.2727(2) 1.2526(3) 0.0487(8) Uani 1.00 d . . .
C(18) C 0.0125(3) 0.2301(2) 1.0540(3) 0.0523(8) Uani 1.00 d . . .
C(19) C 0.1216(4) 0.3971(2) 1.1583(3) 0.064(1) Uani 1.00 d . . .
C(20) C 0.4727(2) 0.1833(2) 0.7826(2) 0.0342(6) Uani 1.00 d . . .
C(21) C 0.3919(3) 0.1132(2) 0.6352(3) 0.0389(6) Uani 1.00 d . . .
C(22) C 0.5994(3) 0.2425(2) 0.7516(3) 0.0468(7) Uani 1.00 d . . .
C(23) C 0.5408(3) 0.1303(2) 0.9162(3) 0.0434(7) Uani 1.00 d . . .
C(24) C 0.2951(2) 0.4973(1) 0.7293(2) 0.0326(6) Uani 1.00 d . . .
C(25) C 0.1438(4) 0.4964(2) 0.6306(4) 0.0417(9) Uani 0.72 d P . .
C(26) C 0.3448(5) 0.5827(2) 0.8587(4) 0.049(1) Uani 0.72 d P . .
C(27) C 0.3926(4) 0.5059(3) 0.6257(4) 0.046(1) Uani 0.72 d P . .
C(28) C 0.183(1) 0.5559(6) 0.7665(10) 0.042(2) Uani 0.28 d P . .
C(29) C 0.4407(10) 0.5588(6) 0.787(1) 0.042(2) Uani 0.28 d P . .
C(30) C 0.2458(9) 0.4713(5) 0.5527(8) 0.036(2) Uani 0.28 d P . .
H(1) H -0.1280 0.0942 0.7071 0.059(8) Uiso 1.00 calc . . .
H(2) H -0.2523 0.0139 0.7012 0.062(9) Uiso 1.00 calc . . .
H(3) H -0.1282 0.0443 0.8590 0.045(7) Uiso 1.00 calc . . .
H(4) H -0.3123 0.0688 0.2264 0.042(7) Uiso 1.00 calc . . .
H(5) H -0.3898 0.2031 0.3444 0.057(8) Uiso 1.00 calc . . .
H(6) H -0.2219 0.3206 0.5639 0.036(6) Uiso 1.00 calc . . .
H(7) H 0.0230 0.2900 0.6458 0.057(8) Uiso 1.00 calc . . .
H(8) H 0.1009 0.1549 0.5121 0.057(8) Uiso 1.00 calc . . .
H(9) H 0.1845 0.4470 0.9372 0.054(8) Uiso 1.00 calc . . .
H(10) H 0.4307 0.3456 0.7005 0.038(6) Uiso 1.00 calc . . .
H(11) H 0.2733 0.2057 1.2240 0.055(8) Uiso 1.00 calc . . .
H(12) H 0.1969 0.2501 1.3129 0.13(1) Uiso 1.00 calc . . .
H(13) H 0.3513 0.3258 1.2878 0.044(7) Uiso 1.00 calc . . .
H(14) H -0.0580 0.2373 0.9429 0.066(9) Uiso 1.00 calc . . .
H(15) H 0.0225 0.1618 1.0338 0.050(8) Uiso 1.00 calc . . .
H(16) H -0.0596 0.2294 1.1380 0.08(1) Uiso 1.00 calc . . .
H(17) H 0.0814 0.3818 1.2591 0.09(1) Uiso 1.00 calc . . .
H(18) H 0.2126 0.4579 1.1985 0.07(1) Uiso 1.00 calc . . .
H(19) H 0.0601 0.4211 1.0776 0.064(9) Uiso 1.00 calc . . .
H(20) H 0.3139 0.0719 0.6470 0.052(8) Uiso 1.00 calc . . .
H(21) H 0.3668 0.1498 0.5435 0.053(8) Uiso 1.00 calc . . .
H(22) H 0.4533 0.0683 0.6146 0.055(8) Uiso 1.00 calc . . .
H(23) H 0.6616 0.2050 0.7339 0.050(8) Uiso 1.00 calc . . .
H(24) H 0.6500 0.2945 0.8385 0.056(8) Uiso 1.00 calc . . .
H(25) H 0.5753 0.2713 0.6561 0.045(7) Uiso 1.00 calc . . .
H(26) H 0.5865 0.1800 1.0258 0.076(10) Uiso 1.00 calc . . .
H(27) H 0.6158 0.0936 0.9011 0.052(8) Uiso 1.00 calc . . .
H(28) H 0.4755 0.0806 0.9422 0.037(6) Uiso 1.00 calc . . .
H(29) H 0.1179 0.4380 0.5408 0.069(9) Uiso 1.00 calc . . .
H(30) H 0.0748 0.4929 0.7012 0.044(7) Uiso 1.00 calc . . .
H(31) H 0.1360 0.5559 0.5741 0.11(1) Uiso 1.00 calc . . .
H(32) H 0.3230 0.5897 0.9620 0.559(2) Uiso 0.70 calc P . .
H(33) H 0.3563 0.6408 0.7979 0.09(1) Uiso 1.00 calc . . .
H(34) H 0.4641 0.5862 0.9132 0.09(1) Uiso 1.00 calc . . .
H(35) H 0.3932 0.5697 0.5814 0.20(1) Uiso 1.00 calc . . .
H(36) H 0.5059 0.5134 0.6992 0.12(1) Uiso 1.00 calc . . .
H(37) H 0.3537 0.4454 0.5289 0.055(8) Uiso 1.00 calc . . .
H(38) H 0.1788 0.6293 0.7163 0.482(5) Uiso 1.00 calc . . .
H(39) H 0.2316 0.5297 0.4940 0.20(1) Uiso 1.00 calc . . .
H(40) H 0.4548 0.6260 0.7326 0.375(7) Uiso 1.00 calc . . .
H(41) H 0.1619 0.4036 0.4931 0.330(9) Uiso 1.00 calc . . .
H(42) H 0.2286 0.5810 0.9029 0.13(1) Uiso 1.00 calc . . .
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) C(1) 1.623(3) . . yes
P(1) C(10) 1.868(2) . . yes
O(1) C(2) 1.367(3) . 2_556 yes
O(1) C(3) 1.430(3) . . yes
C(1) C(2) 1.340(3) . 2_556 yes
C(2) C(4) 1.471(3) . . yes
C(4) C(5) 1.406(3) . . yes
C(4) C(9) 1.404(3) . . yes
C(5) C(6) 1.381(3) . . yes
C(6) C(7) 1.406(4) . . yes
C(7) C(8) 1.380(4) . . yes
C(8) C(9) 1.385(4) . . yes
C(10) C(11) 1.426(3) . . yes
C(10) C(15) 1.425(3) . . yes
C(11) C(12) 1.390(3) . . yes
C(11) C(16) 1.566(3) . . yes
C(12) C(13) 1.395(3) . . yes
C(13) C(14) 1.381(3) . . yes
C(13) C(24) 1.534(3) . . yes
C(14) C(15) 1.394(3) . . yes
C(15) C(20) 1.550(3) . . yes
C(16) C(17) 1.537(4) . . yes
C(16) C(18) 1.539(4) . . yes
C(16) C(19) 1.536(4) . . yes
C(20) C(21) 1.533(3) . . yes
C(20) C(22) 1.541(3) . . yes
C(20) C(23) 1.533(3) . . yes
C(24) C(25) 1.509(4) . . yes
C(24) C(26) 1.533(4) . . yes
C(24) C(27) 1.548(4) . . yes
C(24) C(28) 1.579(9) . . yes
C(24) C(29) 1.511(9) . . yes
C(24) C(30) 1.531(8) . . yes
C(25) C(28) 1.356(9) . . yes
C(25) C(30) 1.466(9) . . yes
C(26) C(28) 1.56(1) . . yes
C(26) C(29) 1.37(1) . . yes
C(27) C(29) 1.499(10) . . yes
C(27) C(30) 1.414(9) . . yes
