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#$Date: 2017-02-14 11:41:26 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062165.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_4062165
loop_
_publ_author_name
'Gobetto, Roberto'
'Nervi, Carlo'
'Romanin, Barbara'
'Salassa, Luca'
'Milanesio, Marco'
'Croce, Gianluca'
_publ_section_title
;
 X-ray Structures and Complete NMR Assignment by DFT Calculations of
 [Os(bpy)₂(CO)Cl]PF₆ and [Os(bpy)₂(CO)H]PF₆ Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4012
_journal_page_last               4019
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C21 H17 F6 N4 O Os P'
_chemical_formula_weight         676.56
_chemical_name_common            '[Os(bipyridil)2(CO)H]PF6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.90(4)
_cell_angle_beta                 97.53(4)
_cell_angle_gamma                93.08(4)
_cell_formula_units_Z            2
_cell_length_a                   8.704(4)
_cell_length_b                   9.959(4)
_cell_length_c                   13.113(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1124.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.998
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4062165
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.36082(8) 0.50164(6) 0.23697(5) 0.0399(4) Uani 1 1 d D . .
H1 H 0.545(3) 0.549(16) 0.283(9) 0.048 Uiso 1 1 d D . .
C6 C 0.433(2) 0.406(2) 0.1309(19) 0.060(6) Uani 1 1 d D . .
N7 N 0.288(2) 0.5827(16) 0.3741(11) 0.050(4) Uani 1 1 d . . .
N10 N 0.1176(17) 0.4972(14) 0.1757(10) 0.038(3) Uani 1 1 d . . .
N11 N 0.338(2) 0.6824(15) 0.1601(11) 0.047(4) Uani 1 1 d . . .
N12 N 0.3623(19) 0.3410(15) 0.3294(12) 0.047(4) Uani 1 1 d . . .
C13 C 0.071(2) 0.6054(18) 0.1278(13) 0.044(4) Uani 1 1 d . . .
C15 C 0.195(2) 0.7106(17) 0.1173(13) 0.045(4) Uani 1 1 d . . .
C16 C 0.011(2) 0.3964(17) 0.1895(14) 0.043(4) Uani 1 1 d . . .
H16A H 0.0413 0.3207 0.2248 0.051 Uiso 1 1 calc R . .
C17 C 0.274(3) 0.4953(18) 0.4487(15) 0.056(5) Uani 1 1 d . . .
C19 C 0.313(3) 0.357(2) 0.4228(18) 0.057(5) Uani 1 1 d . . .
C20 C 0.460(3) 0.7731(19) 0.1566(16) 0.058(5) Uani 1 1 d . . .
H20A H 0.5594 0.7537 0.1859 0.069 Uiso 1 1 calc R . .
C21 C 0.437(3) 0.894(2) 0.1098(19) 0.067(6) Uani 1 1 d . . .
H21A H 0.5199 0.9566 0.1095 0.080 Uiso 1 1 calc R . .
C23 C -0.140(2) 0.408(2) 0.1512(17) 0.058(5) Uani 1 1 d . . .
H23A H -0.2099 0.3336 0.1509 0.070 Uiso 1 1 calc R . .
C24 C -0.089(3) 0.619(2) 0.0882(16) 0.055(5) Uani 1 1 d . . .
H24A H -0.1217 0.6894 0.0476 0.066 Uiso 1 1 calc R . .
C28 C 0.248(3) 0.709(2) 0.3892(16) 0.057(5) Uani 1 1 d . . .
H28A H 0.2594 0.7700 0.3385 0.068 Uiso 1 1 calc R . .
C30 C 0.189(4) 0.751(2) 0.4761(18) 0.078(8) Uani 1 1 d . . .
H30A H 0.1538 0.8369 0.4818 0.094 Uiso 1 1 calc R . .
C32 C -0.189(2) 0.519(3) 0.115(4) 0.125(16) Uani 1 1 d . . .
H32A H -0.2947 0.5317 0.1076 0.150 Uiso 1 1 calc R . .
C33 C 0.402(3) 0.215(2) 0.3054(18) 0.062(5) Uani 1 1 d . . .
H33A H 0.4350 0.1982 0.2417 0.074 Uiso 1 1 calc R . .
C34 C 0.168(3) 0.828(2) 0.0660(16) 0.062(6) Uani 1 1 d . . .
H34A H 0.0697 0.8433 0.0339 0.075 Uiso 1 1 calc R . .
C37 C 0.396(4) 0.112(2) 0.371(2) 0.081(8) Uani 1 1 d . . .
H37A H 0.4224 0.0267 0.3501 0.097 Uiso 1 1 calc R . .
C39 C 0.290(3) 0.921(2) 0.0629(16) 0.062(6) Uani 1 1 d . . .
H39A H 0.2741 1.0018 0.0300 0.075 Uiso 1 1 calc R . .
C44 C 0.314(3) 0.255(2) 0.4902(18) 0.067(6) Uani 1 1 d . . .
H44A H 0.2868 0.2720 0.5555 0.081 Uiso 1 1 calc R . .
C45 C 0.226(3) 0.535(3) 0.5403(17) 0.070(6) Uani 1 1 d . . .
H45A H 0.2211 0.4751 0.5929 0.084 Uiso 1 1 calc R . .
C54 C 0.184(4) 0.666(3) 0.5520(18) 0.083(8) Uani 1 1 d . . .
H54A H 0.1523 0.6953 0.6136 0.100 Uiso 1 1 calc R . .
C63 C 0.353(4) 0.131(3) 0.464(2) 0.077(7) Uani 1 1 d . . .
H63A H 0.3500 0.0607 0.5097 0.093 Uiso 1 1 calc R . .
O64 O 0.471(3) 0.342(2) 0.0637(15) 0.088(5) Uani 1 1 d . . .
P1 P -0.1084(8) 0.9886(6) 0.2594(5) 0.079(2) Uani 1 1 d D . .
F1 F -0.159(6) 0.947(5) 0.1428(14) 0.120(8) Uiso 0.35 1 d PDU A 1
F2 F -0.153(5) 0.839(2) 0.287(4) 0.124(8) Uiso 0.35 1 d PDU A 1
F3 F -0.060(6) 1.1401(19) 0.245(4) 0.125(8) Uiso 0.35 1 d PDU A 1
F4 F 0.062(3) 0.942(5) 0.256(4) 0.120(8) Uiso 0.35 1 d PDU A 1
F5 F -0.277(3) 1.027(5) 0.277(4) 0.121(8) Uiso 0.35 1 d PDU A 1
F6 F -0.061(6) 1.007(5) 0.3803(11) 0.119(8) Uiso 0.35 1 d PDU A 1
F1' F 0.019(3) 0.895(3) 0.275(2) 0.108(5) Uiso 0.65 1 d PDU A 2
F2' F -0.026(3) 1.107(3) 0.332(2) 0.115(5) Uiso 0.65 1 d PDU A 2
F3' F -0.229(3) 0.934(3) 0.315(2) 0.115(5) Uiso 0.65 1 d PDU A 2
F4' F -0.192(3) 0.905(3) 0.1552(19) 0.105(5) Uiso 0.65 1 d PDU A 2
F5' F -0.029(3) 1.063(3) 0.177(2) 0.114(5) Uiso 0.65 1 d PDU A 2
F6' F -0.239(3) 1.104(3) 0.226(2) 0.110(5) Uiso 0.65 1 d PDU A 2
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
Os1 C6 1.86(3) . ?
Os1 N12 2.039(16) . ?
Os1 N11 2.098(14) . ?
Os1 N7 2.131(14) . ?
Os1 N10 2.161(14) . ?
C6 O64 1.16(3) . ?
N7 C28 1.34(3) . ?
N7 C17 1.34(3) . ?
N10 C13 1.32(2) . ?
N10 C16 1.36(2) . ?
N11 C15 1.35(3) . ?
N11 C20 1.36(3) . ?
N12 C19 1.36(3) . ?
N12 C33 1.36(3) . ?
C13 C24 1.43(3) . ?
C13 C15 1.48(3) . ?
C15 C34 1.38(3) . ?
C16 C23 1.36(3) . ?
C17 C45 1.38(3) . ?
C17 C19 1.47(3) . ?
C19 C44 1.37(3) . ?
C20 C21 1.38(3) . ?
C21 C39 1.39(4) . ?
C23 C32 1.29(4) . ?
C24 C32 1.38(4) . ?
C28 C30 1.37(4) . ?
C30 C54 1.33(4) . ?
C33 C37 1.36(4) . ?
C34 C39 1.38(4) . ?
C37 C63 1.34(4) . ?
C44 C63 1.35(4) . ?
C45 C54 1.38(4) . ?
P1 F3' 1.452(17) . ?
P1 F1' 1.49(2) . ?
P1 F5' 1.55(2) . ?
P1 F3 1.568(11) . ?
P1 F1 1.571(11) . ?
P1 F2' 1.57(2) . ?
P1 F5 1.580(11) . ?
P1 F4 1.582(11) . ?
P1 F2 1.588(11) . ?
P1 F6 1.588(11) . ?
P1 F4' 1.64(2) . ?
P1 F6' 1.69(2) . ?
