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#$Date: 2017-02-15 12:50:19 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062380.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_4062380
loop_
_publ_author_name
'Wu, Pei-Chi'
'Yu, Jen-Kan'
'Song, Yi-Hwa'
'Chi, Yun'
'Chou, Pi-Tai'
'Peng, Shie-Ming'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Synthesis and Characterization of Metal Complexes Possessing the
 5-(2-Pyridyl) Pyrazolate Ligands: The Observation of Remarkable
 Osmium-Induced Blue Phosphorescence in Solution at Room Temperature
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4938
_journal_page_last               4946
_journal_paper_doi               10.1021/om034037e
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C20 H10 F6 N6 O2 Ru'
_chemical_formula_weight         581.41
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3441(2)
_cell_length_b                   13.4557(1)
_cell_length_c                   18.4594(2)
_cell_measurement_temperature    295(2)
_cell_volume                     4308.00(8)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.793
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4062380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Ru Ru 0.292995(17) -0.09394(2) 0.569817(16) 0.03755(16) Uani 1 1 d . . .
O1 O 0.21198(17) -0.2692(2) 0.63700(18) 0.0615(8) Uani 1 1 d . . .
O2 O 0.3345(2) -0.2091(3) 0.43595(17) 0.0751(10) Uani 1 1 d . . .
N1 N 0.35128(19) 0.0368(2) 0.53365(16) 0.0447(8) Uani 1 1 d . . .
N2 N 0.39953(19) -0.1079(2) 0.61778(18) 0.0464(8) Uani 1 1 d . . .
N3 N 0.43150(19) -0.1778(2) 0.66020(18) 0.0520(9) Uani 1 1 d . . .
N4 N 0.25054(19) -0.0067(2) 0.65818(16) 0.0423(7) Uani 1 1 d . . .
N5 N 0.19219(17) -0.0384(2) 0.52882(16) 0.0394(7) Uani 1 1 d . . .
N6 N 0.16419(19) -0.0385(2) 0.46055(16) 0.0453(8) Uani 1 1 d . . .
C1 C 0.2438(2) -0.2058(3) 0.6113(2) 0.0432(9) Uani 1 1 d . . .
C2 C 0.3203(2) -0.1664(3) 0.4868(2) 0.0480(9) Uani 1 1 d . . .
C3 C 0.3233(3) 0.1043(3) 0.4864(2) 0.0513(10) Uani 1 1 d . . .
H3A H 0.2762 0.0921 0.4639 0.062 Uiso 1 1 calc R . .
C4 C 0.3621(3) 0.1901(3) 0.4707(2) 0.0607(12) Uani 1 1 d . . .
H4A H 0.3420 0.2353 0.4376 0.073 Uiso 1 1 calc R . .
C5 C 0.4309(3) 0.2087(3) 0.5044(3) 0.0701(14) Uani 1 1 d . . .
H5A H 0.4572 0.2676 0.4954 0.084 Uiso 1 1 calc R . .
C6 C 0.4611(3) 0.1396(4) 0.5518(3) 0.0661(13) Uani 1 1 d . . .
H6A H 0.5082 0.1512 0.5744 0.079 Uiso 1 1 calc R . .
C7 C 0.4203(2) 0.0524(3) 0.56565(19) 0.0479(10) Uani 1 1 d . . .
C8 C 0.4466(2) -0.0275(3) 0.6121(2) 0.0481(10) Uani 1 1 d . . .
C9 C 0.5120(3) -0.0467(3) 0.6525(2) 0.0603(12) Uani 1 1 d . . .
H9A H 0.5546 -0.0057 0.6592 0.072 Uiso 1 1 calc R . .
C10 C 0.4999(2) -0.1396(3) 0.6803(2) 0.0535(11) Uani 1 1 d . . .
C11 C 0.5523(3) -0.2005(4) 0.7258(3) 0.0698(13) Uani 1 1 d . . .
C12 C 0.2820(2) 0.0024(3) 0.7240(2) 0.0525(11) Uani 1 1 d . . .
H12A H 0.3274 -0.0316 0.7341 0.063 Uiso 1 1 calc R . .
C13 C 0.2497(3) 0.0603(4) 0.7773(2) 0.0619(12) Uani 1 1 d . . .
H13A H 0.2732 0.0656 0.8224 0.074 Uiso 1 1 calc R . .
C14 C 0.1834(3) 0.1094(3) 0.7634(2) 0.0606(12) Uani 1 1 d . . .
H14A H 0.1611 0.1489 0.7990 0.073 Uiso 1 1 calc R . .
C15 C 0.1486(3) 0.1008(3) 0.69567(19) 0.0497(10) Uani 1 1 d . . .
H15A H 0.1026 0.1335 0.6857 0.060 Uiso 1 1 calc R . .
C16 C 0.1838(2) 0.0425(3) 0.64375(19) 0.0417(9) Uani 1 1 d . . .
C17 C 0.1555(2) 0.0296(3) 0.57005(18) 0.0429(9) Uani 1 1 d . . .
C18 C 0.1004(3) 0.0767(3) 0.5286(2) 0.0497(10) Uani 1 1 d . . .
H18A H 0.0663 0.1266 0.5423 0.060 Uiso 1 1 calc R . .
C19 C 0.1082(2) 0.0314(3) 0.4614(2) 0.0472(10) Uani 1 1 d . . .
C20 C 0.0671(3) 0.0552(4) 0.3925(2) 0.0627(12) Uani 1 1 d . . .
F1 F 0.5148(2) -0.2543(3) 0.7753(2) 0.1282(15) Uani 1 1 d . . .
F2 F 0.5898(3) -0.2669(3) 0.69108(19) 0.1326(17) Uani 1 1 d . . .
F3 F 0.5968(3) -0.1477(3) 0.7653(3) 0.171(2) Uani 1 1 d . . .
F4 F 0.04324(19) -0.0238(2) 0.35680(15) 0.0948(10) Uani 1 1 d . . .
F5 F 0.00555(19) 0.1106(3) 0.40483(16) 0.0950(11) Uani 1 1 d . . .
F6 F 0.1118(2) 0.1058(2) 0.34665(15) 0.0879(10) 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
Ru C2 1.876(5) . ?
Ru C1 1.892(4) . ?
Ru N5 2.047(3) . ?
Ru N2 2.058(3) . ?
Ru N1 2.136(3) . ?
Ru N4 2.140(3) . ?
O1 C1 1.121(5) . ?
O2 C2 1.128(5) . ?
N1 C3 1.350(5) . ?
N1 C7 1.352(5) . ?
N2 N3 1.344(4) . ?
N2 C8 1.359(5) . ?
N3 C10 1.346(5) . ?
N4 C12 1.338(5) . ?
N4 C16 1.360(5) . ?
N5 C17 1.349(5) . ?
N5 N6 1.351(4) . ?
N6 C19 1.352(5) . ?
C3 C4 1.368(6) . ?
C4 C5 1.369(7) . ?
C5 C6 1.380(7) . ?
C6 C7 1.394(6) . ?
C7 C8 1.449(6) . ?
C8 C9 1.381(6) . ?
C9 C10 1.368(6) . ?
C10 C11 1.484(6) . ?
C11 F3 1.277(6) . ?
C11 F2 1.278(5) . ?
C11 F1 1.334(7) . ?
C12 C13 1.374(6) . ?
C13 C14 1.350(7) . ?
C14 C15 1.393(6) . ?
C15 C16 1.381(5) . ?
C16 C17 1.456(5) . ?
C17 C18 1.379(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.493(6) . ?
C20 F4 1.316(6) . ?
C20 F5 1.322(5) . ?
C20 F6 1.335(6) . ?
