#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:16:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178500 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062045.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_4062045
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C10 H25 O P3'
_chemical_formula_sum            'C10 H25 O P3'
_chemical_formula_weight         254.21
_chemical_name_common            Bis-alkohol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.210(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2609(17)
_cell_length_b                   10.6574(17)
_cell_length_c                   13.7229(12)
_cell_measurement_temperature    183(2)
_cell_volume                     1500.3(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.125
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.17574(3) 0.37200(3) 0.64232(2) 0.02522(8) Uani 1 1 d . . .
P2 P 0.54959(3) 0.47777(3) 0.67542(2) 0.02902(9) Uani 1 1 d . . .
P3 P 0.28826(3) 0.77808(3) 0.47278(2) 0.03001(9) Uani 1 1 d . . .
O1 O 0.20048(8) 0.66920(8) 0.68218(6) 0.02667(17) Uani 1 1 d D . .
C1 C 0.30998(10) 0.60921(10) 0.63799(7) 0.0214(2) Uani 1 1 d . . .
C11 C 0.25285(11) 0.50212(10) 0.57621(7) 0.0232(2) Uani 1 1 d . . .
C12 C 0.13164(18) 0.27263(13) 0.53795(10) 0.0420(3) Uani 1 1 d . . .
C13 C 0.01569(14) 0.43572(15) 0.66999(12) 0.0419(3) Uani 1 1 d . . .
C21 C 0.40326(11) 0.56108(11) 0.71875(7) 0.0236(2) Uani 1 1 d . . .
C22 C 0.58852(17) 0.38374(15) 0.78414(11) 0.0445(3) Uani 1 1 d . . .
C23 C 0.67384(14) 0.60038(16) 0.69107(12) 0.0431(3) Uani 1 1 d . . .
C31 C 0.38247(11) 0.70230(10) 0.57287(8) 0.0247(2) Uani 1 1 d . . .
C32 C 0.2169(2) 0.91118(15) 0.53742(12) 0.0505(4) Uani 1 1 d . . .
C33 C 0.42536(18) 0.85987(14) 0.41691(10) 0.0441(3) Uani 1 1 d . . .
H111 H 0.1897(14) 0.5368(14) 0.5303(10) 0.034(4) Uiso 1 1 d . . .
H112 H 0.3226(14) 0.4630(13) 0.5407(10) 0.032(4) Uiso 1 1 d . . .
H121 H 0.0754(18) 0.2072(18) 0.5616(13) 0.057(5) Uiso 1 1 d . . .
H122 H 0.0874(18) 0.3190(18) 0.4887(14) 0.060(5) Uiso 1 1 d . . .
H123 H 0.2098(19) 0.2410(17) 0.5132(13) 0.059(5) Uiso 1 1 d . . .
H131 H -0.025(2) 0.4784(19) 0.6171(15) 0.074(6) Uiso 1 1 d . . .
H132 H -0.0402(18) 0.3718(18) 0.6907(13) 0.059(5) Uiso 1 1 d . . .
H133 H 0.0271(19) 0.4899(19) 0.7171(15) 0.065(6) Uiso 1 1 d . . .
H211 H 0.3550(14) 0.5034(13) 0.7578(10) 0.028(3) Uiso 1 1 d . . .
H212 H 0.4305(14) 0.6324(14) 0.7603(10) 0.033(4) Uiso 1 1 d . . .
H221 H 0.5898(17) 0.4344(18) 0.8391(13) 0.055(5) Uiso 1 1 d . . .
H222 H 0.521(2) 0.3171(19) 0.7923(14) 0.066(6) Uiso 1 1 d . . .
H223 H 0.6701(19) 0.3478(17) 0.7757(13) 0.059(5) Uiso 1 1 d . . .
H231 H 0.6711(18) 0.6366(17) 0.7560(14) 0.056(5) Uiso 1 1 d . . .
H232 H 0.6612(17) 0.6646(17) 0.6454(13) 0.055(5) Uiso 1 1 d . . .
H233 H 0.757(2) 0.5614(19) 0.6803(14) 0.069(6) Uiso 1 1 d . . .
H311 H 0.4527(14) 0.6587(13) 0.5426(10) 0.030(3) Uiso 1 1 d . . .
H312 H 0.4205(15) 0.7669(15) 0.6130(11) 0.039(4) Uiso 1 1 d . . .
H321 H 0.285(2) 0.952(2) 0.5798(16) 0.085(7) Uiso 1 1 d . . .
H322 H 0.143(2) 0.883(2) 0.5754(15) 0.076(6) Uiso 1 1 d . . .
H323 H 0.184(2) 0.967(2) 0.4891(18) 0.091(7) Uiso 1 1 d . . .
H331 H 0.4813(18) 0.8954(17) 0.4622(13) 0.056(5) Uiso 1 1 d . . .
H332 H 0.4782(19) 0.7994(18) 0.3822(14) 0.063(5) Uiso 1 1 d . . .
H333 H 0.3907(19) 0.9253(19) 0.3757(14) 0.066(5) Uiso 1 1 d . . .
H1 H 0.2290(16) 0.7209(13) 0.7218(10) 0.047(5) Uiso 1 1 d D . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.8245(15) . ?
P1 C12 1.8304(14) . ?
P1 C11 1.8445(11) . ?
P2 C22 1.8342(15) . ?
P2 C23 1.8350(16) . ?
P2 C21 1.8530(11) . ?
P3 C32 1.8335(16) . ?
P3 C33 1.8363(15) . ?
P3 C31 1.8485(12) . ?
O1 C1 1.4379(13) . ?
O1 P1 3.4578(9) 2_556 ?
O1 H1 0.824(9) . ?
C1 C11 1.5311(14) . ?
C1 C21 1.5372(14) . ?
C1 C31 1.5376(15) . ?
C11 H111 0.968(14) . ?
C11 H112 0.968(15) . ?
C12 H121 0.97(2) . ?
C12 H122 0.95(2) . ?
C12 H123 0.939(19) . ?
C13 H131 0.94(2) . ?
C13 H132 0.94(2) . ?
C13 H133 0.87(2) . ?
C21 H211 0.960(14) . ?
C21 H212 0.987(15) . ?
C22 H221 0.928(19) . ?
C22 H222 1.00(2) . ?
C22 H223 0.930(19) . ?
C23 H231 0.973(19) . ?
C23 H232 0.936(18) . ?
C23 H233 0.96(2) . ?
C31 H311 0.959(14) . ?
C31 H312 0.960(16) . ?
C32 H321 1.00(2) . ?
C32 H322 0.97(2) . ?
C32 H323 0.95(2) . ?
C33 H331 0.919(19) . ?
C33 H332 0.97(2) . ?
C33 H333 0.96(2) . ?
