#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061708.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_4061708
loop_
_publ_author_name
'Dyson, Paul J.'
'Geldbach, Tilmann J.'
'Chaplin, Adrian B.'
'Hänni, Kevin D.'
'Scopelliti, Rosario'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050568m
_journal_year                    2005
_chemical_formula_sum            'C44 H32 O2 P2'
_chemical_formula_weight         654.64
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.954(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3895(10)
_cell_length_b                   10.1181(6)
_cell_length_c                   13.7513(12)
_cell_measurement_temperature    140(2)
_cell_volume                     1723.6(2)
_exptl_crystal_density_diffrn    1.261
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               4061708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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 0.71409(4) 0.37493(6) 0.11923(4) 0.02369(14) Uani 1 1 d . . .
O1 O 0.61496(11) 0.44317(15) 0.05396(10) 0.0301(4) Uani 1 1 d . . .
C20 C 0.62739(16) 0.5315(2) -0.02120(15) 0.0208(5) Uani 1 1 d . . .
C21 C 0.54643(15) 0.6223(2) -0.03436(14) 0.0195(5) Uani 1 1 d . . .
C22 C 0.54669(15) 0.7066(2) -0.11787(15) 0.0201(5) Uani 1 1 d . . .
C23 C 0.46461(17) 0.7997(2) -0.13673(15) 0.0252(5) Uani 1 1 d . . .
H23 H 0.4076 0.8094 -0.0920 0.030 Uiso 1 1 calc R . .
C24 C 0.46577(16) 0.8772(3) -0.21923(15) 0.0332(5) Uani 1 1 d . . .
H24 H 0.4106 0.9408 -0.2305 0.040 Uiso 1 1 calc R . .
C25 C 0.54953(17) 0.8616(3) -0.28693(16) 0.0366(6) Uani 1 1 d . . .
H25 H 0.5490 0.9134 -0.3446 0.044 Uiso 1 1 calc R . .
C26 C 0.63066(18) 0.7738(2) -0.27079(16) 0.0357(6) Uani 1 1 d . . .
H26 H 0.6866 0.7658 -0.3168 0.043 Uiso 1 1 calc R . .
C27 C 0.63299(17) 0.6935(2) -0.18583(15) 0.0251(5) Uani 1 1 d . . .
C28 C 0.71595(16) 0.6008(2) -0.16657(16) 0.0276(5) Uani 1 1 d . . .
H28 H 0.7740 0.5934 -0.2105 0.033 Uiso 1 1 calc R . .
C29 C 0.71436(16) 0.5217(2) -0.08634(15) 0.0259(5) Uani 1 1 d . . .
H29 H 0.7712 0.4606 -0.0742 0.031 Uiso 1 1 calc R . .
C30 C 0.73147(17) 0.2174(2) 0.05611(15) 0.0249(5) Uani 1 1 d . . .
C31 C 0.6569(2) 0.1680(3) -0.01046(18) 0.0387(7) Uani 1 1 d . . .
H31 H 0.5949 0.2181 -0.0285 0.046 Uiso 1 1 calc R . .
C32 C 0.6744(2) 0.0418(3) -0.0512(2) 0.0536(8) Uani 1 1 d . . .
H32 H 0.6249 0.0076 -0.0984 0.064 Uiso 1 1 calc R . .
C33 C 0.7631(3) -0.0319(3) -0.0229(2) 0.0566(9) Uani 1 1 d . . .
H33 H 0.7722 -0.1184 -0.0483 0.068 Uiso 1 1 calc R . .
C34 C 0.8378(3) 0.0180(3) 0.0411(2) 0.0568(8) Uani 1 1 d . . .
H34 H 0.8997 -0.0322 0.0592 0.068 Uiso 1 1 calc R . .
C35 C 0.8221(2) 0.1422(3) 0.07900(19) 0.0435(7) Uani 1 1 d . . .
H35 H 0.8751 0.1777 0.1223 0.052 Uiso 1 1 calc R . .
C40 C 0.62617(17) 0.3187(2) 0.21735(14) 0.0230(5) Uani 1 1 d . . .
C41 C 0.66362(18) 0.2278(2) 0.28515(16) 0.0315(6) Uani 1 1 d . . .
H41 H 0.7353 0.1952 0.2807 0.038 Uiso 1 1 calc R . .
C42 C 0.59820(19) 0.1833(2) 0.35972(16) 0.0342(6) Uani 1 1 d . . .
H42 H 0.6251 0.1207 0.4055 0.041 Uiso 1 1 calc R . .
C43 C 0.49412(19) 0.2306(3) 0.36684(17) 0.0377(6) Uani 1 1 d . . .
H43 H 0.4489 0.2003 0.4173 0.045 Uiso 1 1 calc R . .
C44 C 0.45614(19) 0.3217(3) 0.30053(17) 0.0442(7) Uani 1 1 d . . .
H44 H 0.3846 0.3545 0.3055 0.053 Uiso 1 1 calc R . .
C45 C 0.52148(16) 0.3663(3) 0.22638(14) 0.0360(5) Uani 1 1 d . . .
H45 H 0.4944 0.4298 0.1813 0.043 Uiso 1 1 calc R . .
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 O1 1.6594(15) . ?
P1 C30 1.829(2) . ?
P1 C40 1.838(2) . ?
O1 C20 1.377(2) . ?
C20 C21 1.370(3) . ?
C20 C29 1.416(3) . ?
C21 C22 1.430(3) . ?
C21 C21 1.501(4) 2_655 ?
C22 C23 1.407(3) . ?
C22 C27 1.438(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.414(3) . ?
C25 C26 1.357(3) . ?
C26 C27 1.423(3) . ?
C27 C28 1.413(3) . ?
C28 C29 1.363(3) . ?
C30 C31 1.383(3) . ?
C30 C35 1.388(3) . ?
C31 C32 1.413(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.363(4) . ?
C34 C35 1.375(4) . ?
C40 C41 1.384(3) . ?
C40 C45 1.391(3) . ?
C41 C42 1.393(3) . ?
C42 C43 1.380(3) . ?
C43 C44 1.374(3) . ?
C44 C45 1.388(3) . ?
