#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061436.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_4061436
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050110k
_journal_year                    2005
_chemical_formula_moiety         'C28 H26 O9 P2 Os3'
_chemical_formula_sum            'C28 H16 O9 Os3 P2'
_chemical_formula_weight         1128.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.099(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6868(6)
_cell_length_b                   11.9802(7)
_cell_length_c                   23.3066(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2983.4(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.513
_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      'P 21/c'
_cod_database_code               4061436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.4509(5) 0.3174(4) 0.8545(2) 0.0300(11) Uani 1 1 d . . .
C2 C 0.2236(5) 0.3196(4) 0.8040(2) 0.0279(11) Uani 1 1 d . . .
C3 C 0.3827(5) 0.1681(5) 0.7561(2) 0.0278(11) Uani 1 1 d . . .
C4 C 0.2927(5) -0.0805(4) 0.7732(2) 0.0265(10) Uani 1 1 d . . .
C5 C 0.0493(4) -0.0962(4) 0.8287(2) 0.0236(10) Uani 1 1 d . . .
C6 C 0.1036(5) 0.0617(5) 0.7440(2) 0.0307(11) Uani 1 1 d . . .
C7 C 0.0222(5) 0.3366(4) 0.9009(2) 0.0278(11) Uani 1 1 d . . .
C8 C -0.0477(5) 0.2101(4) 0.8052(2) 0.0291(11) Uani 1 1 d . . .
C9 C -0.0218(5) 0.0999(4) 0.9133(2) 0.0266(10) Uani 1 1 d . . .
C10 C 0.2804(4) 0.0486(4) 0.95924(19) 0.0197(9) Uani 1 1 d . . .
H10A H 0.3578 0.0501 0.9832 0.024 Uiso 1 1 calc R . .
H10B H 0.2096 0.0249 0.9832 0.024 Uiso 1 1 calc R . .
C11 C 0.4596(4) -0.0204(4) 0.88003(19) 0.0182(9) Uani 1 1 d . . .
C12 C 0.5518(5) -0.1008(4) 0.8895(2) 0.0312(11) Uani 1 1 d . . .
H12 H 0.5324 -0.1687 0.9083 0.037 Uiso 1 1 calc R . .
C13 C 0.6721(5) -0.0807(5) 0.8710(3) 0.0364(13) Uani 1 1 d . . .
H13 H 0.7358 -0.1352 0.8764 0.044 Uiso 1 1 calc R . .
C14 C 0.6981(5) 0.0196(5) 0.8448(3) 0.0356(13) Uani 1 1 d . . .
H14 H 0.7805 0.0339 0.8322 0.043 Uiso 1 1 calc R . .
C15 C 0.6065(5) 0.1000(4) 0.8365(2) 0.0296(11) Uani 1 1 d . . .
H15 H 0.6282 0.1687 0.8190 0.036 Uiso 1 1 calc R . .
C16 C 0.4822(4) 0.0830(4) 0.8531(2) 0.0211(9) Uani 1 1 d . . .
C17 C 0.2714(4) 0.2795(4) 0.9866(2) 0.0205(9) Uani 1 1 d . . .
C18 C 0.3866(5) 0.3292(4) 0.9997(2) 0.0262(10) Uani 1 1 d . . .
H18 H 0.4557 0.3188 0.9752 0.031 Uiso 1 1 calc R . .
C19 C 0.3993(6) 0.3942(4) 1.0490(2) 0.0333(12) Uani 1 1 d . . .
H19 H 0.4776 0.4280 1.0581 0.040 Uiso 1 1 calc R . .
C20 C 0.3010(6) 0.4102(4) 1.0846(2) 0.0343(13) Uani 1 1 d . . .
H20 H 0.3108 0.4559 1.1177 0.041 Uiso 1 1 calc R . .
C21 C 0.1871(6) 0.3601(4) 1.0724(2) 0.0315(12) Uani 1 1 d . . .
H21 H 0.1188 0.3706 1.0974 0.038 Uiso 1 1 calc R . .
C22 C 0.1727(5) 0.2942(4) 1.0238(2) 0.0273(11) Uani 1 1 d . . .
H22 H 0.0947 0.2589 1.0159 0.033 Uiso 1 1 calc R . .
C23 C 0.2787(4) -0.1839(4) 0.9252(2) 0.0232(10) Uani 1 1 d . . .
C24 C 0.2850(5) -0.2071(4) 0.9839(2) 0.0286(11) Uani 1 1 d . . .
H24 H 0.3064 -0.1493 1.0102 0.034 Uiso 1 1 calc R . .
C25 C 0.2603(5) -0.3140(5) 1.0042(3) 0.0368(13) Uani 1 1 d . . .
H25 H 0.2633 -0.3286 1.0443 0.044 Uiso 1 1 calc R . .
C26 C 0.2315(6) -0.3986(5) 0.9662(3) 0.0414(15) Uani 1 1 d . . .
H26 H 0.2142 -0.4715 0.9799 0.050 Uiso 1 1 calc R . .
C27 C 0.2280(6) -0.3771(5) 0.9083(3) 0.0428(15) Uani 1 1 d . . .
H27 H 0.2090 -0.4356 0.8820 0.051 Uiso 1 1 calc R . .
C28 C 0.2519(6) -0.2705(4) 0.8877(3) 0.0355(13) Uani 1 1 d . . .
H28 H 0.2499 -0.2570 0.8476 0.043 Uiso 1 1 calc R . .
O1 O 0.5218(4) 0.3841(4) 0.86721(19) 0.0503(12) Uani 1 1 d . . .
O2 O 0.1807(4) 0.3960(4) 0.7804(2) 0.0470(11) Uani 1 1 d . . .
O3 O 0.4173(4) 0.1464(4) 0.71159(17) 0.0462(11) Uani 1 1 d . . .
O4 O 0.3627(4) -0.1336(4) 0.74790(19) 0.0456(11) Uani 1 1 d . . .
O5 O -0.0278(4) -0.1595(3) 0.83799(19) 0.0394(10) Uani 1 1 d . . .
O6 O 0.0631(5) 0.0867(4) 0.70057(17) 0.0533(12) Uani 1 1 d . . .
O7 O -0.0100(4) 0.4194(3) 0.9201(2) 0.0484(11) Uani 1 1 d . . .
O8 O -0.1218(4) 0.2206(4) 0.76981(19) 0.0455(11) Uani 1 1 d . . .
O9 O -0.0742(4) 0.0391(4) 0.94260(18) 0.0417(10) Uani 1 1 d . . .
Os1 Os 0.333030(16) 0.203361(14) 0.833382(7) 0.01735(5) Uani 1 1 d . . .
Os2 Os 0.178523(16) 0.008936(14) 0.814903(7) 0.01719(5) Uani 1 1 d . . .
Os3 Os 0.071488(16) 0.196439(14) 0.868720(8) 0.01874(5) Uani 1 1 d . . .
P1 P 0.29746(11) -0.04305(9) 0.89792(5) 0.0164(2) Uani 1 1 d . . .
P2 P 0.25004(11) 0.18421(9) 0.92660(5) 0.0170(2) Uani 1 1 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
C1 O1 1.137(6) . ?
C1 Os1 1.916(5) . ?
C2 O2 1.158(6) . ?
C2 Os1 1.935(5) . ?
C3 O3 1.137(6) . ?
C3 Os1 1.935(5) . ?
C4 O4 1.154(6) . ?
C4 Os2 1.904(5) . ?
C5 O5 1.143(6) . ?
C5 Os2 1.902(5) . ?
C6 O6 1.135(6) . ?
C6 Os2 1.928(5) . ?
C7 O7 1.144(6) . ?
C7 Os3 1.916(5) . ?
C8 O8 1.140(7) . ?
C8 Os3 1.941(5) . ?
C9 O9 1.151(6) . ?
C9 Os3 1.857(5) . ?
C10 P1 1.814(5) . ?
C10 P2 1.820(5) . ?
C11 C12 1.392(7) . ?
C11 C16 1.411(6) . ?
C11 P1 1.811(5) . ?
C12 C13 1.384(7) . ?
C13 C14 1.379(8) . ?
C14 C15 1.384(7) . ?
C15 C16 1.405(7) . ?
C16 Os1 2.192(5) . ?
C17 C22 1.389(7) . ?
C17 C18 1.396(7) . ?
C17 P2 1.817(5) . ?
C18 C19 1.394(7) . ?
C19 C20 1.363(8) . ?
C20 C21 1.382(8) . ?
C21 C22 1.387(7) . ?
C23 C28 1.382(7) . ?
C23 C24 1.396(7) . ?
C23 P1 1.816(5) . ?
C24 C25 1.394(7) . ?
C25 C26 1.377(9) . ?
C26 C27 1.374(9) . ?
C27 C28 1.389(8) . ?
Os1 P2 2.3734(12) . ?
Os1 Os2 2.8827(3) . ?
Os1 Os3 2.9302(3) . ?
Os2 P1 2.3775(11) . ?
Os2 Os3 2.8254(3) . ?
Os3 P2 2.3202(12) . ?
