#------------------------------------------------------------------------------
#$Date: 2017-02-15 12:50:19 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062381.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_4062381
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 Os'
_chemical_formula_weight         670.54
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2293(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2724(7)
_cell_length_b                   13.5524(7)
_cell_length_c                   12.9716(7)
_cell_measurement_temperature    295(2)
_cell_volume                     2203.1(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.022
_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 2/c'
_cod_database_code               4062381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Os1 Os 0.5000 0.975756(12) 0.2500 0.03936(6) Uani 1 2 d S . .
O1 O 0.4069(2) 1.1371(2) 0.0861(3) 0.0817(9) Uani 1 1 d . . .
N1 N 0.3581(2) 0.96090(19) 0.2872(2) 0.0434(6) Uani 1 1 d . . .
N2 N 0.41983(19) 0.86377(19) 0.1443(2) 0.0444(6) Uani 1 1 d . . .
N3 N 0.4424(2) 0.8101(2) 0.0678(2) 0.0532(7) Uani 1 1 d . . .
C1 C 0.4400(3) 1.0748(3) 0.1464(3) 0.0501(8) Uani 1 1 d . . .
C2 C 0.3309(3) 1.0137(3) 0.3614(3) 0.0561(9) Uani 1 1 d . . .
H2A H 0.3794 1.0598 0.4029 0.067 Uiso 1 1 calc R . .
C3 C 0.2360(3) 1.0034(3) 0.3792(3) 0.0650(10) Uani 1 1 d . . .
H3A H 0.2205 1.0414 0.4317 0.078 Uiso 1 1 calc R . .
C4 C 0.1629(3) 0.9356(3) 0.3178(4) 0.0667(11) Uani 1 1 d . . .
H4A H 0.0973 0.9277 0.3281 0.080 Uiso 1 1 calc R . .
C5 C 0.1887(3) 0.8800(3) 0.2415(3) 0.0576(9) Uani 1 1 d . . .
H5A H 0.1408 0.8336 0.2001 0.069 Uiso 1 1 calc R . .
C6 C 0.2866(2) 0.8936(2) 0.2266(3) 0.0454(7) Uani 1 1 d . . .
C7 C 0.3221(2) 0.8405(2) 0.1486(3) 0.0460(7) Uani 1 1 d . . .
C8 C 0.2772(3) 0.7686(3) 0.0715(3) 0.0569(9) Uani 1 1 d . . .
H8A H 0.2108 0.7386 0.0550 0.068 Uiso 1 1 calc R . .
C9 C 0.3560(3) 0.7523(3) 0.0246(3) 0.0572(9) Uani 1 1 d . A .
C10 C 0.3519(4) 0.6830(4) -0.0646(4) 0.0809(13) Uani 1 1 d . . .
F1 F 0.2651(11) 0.6396(17) -0.1029(19) 0.130(6) Uani 0.50 1 d P A 1
F2 F 0.4288(16) 0.6182(16) -0.0379(17) 0.142(6) Uani 0.50 1 d P A 1
F3 F 0.366(2) 0.7311(10) -0.1504(12) 0.129(4) Uani 0.50 1 d P A 1
F1' F 0.275(2) 0.695(2) -0.1516(12) 0.180(9) Uani 0.50 1 d P A 2
F2' F 0.336(4) 0.5915(8) -0.0386(19) 0.174(7) Uani 0.50 1 d P A 2
F3' F 0.4350(16) 0.679(2) -0.090(2) 0.157(8) Uani 0.50 1 d P A 2
Os2 Os 1.0000 0.560722(13) 0.2500 0.04478(7) Uani 1 2 d S . .
O2 O 0.9390(4) 0.4108(3) 0.0691(4) 0.1301(16) Uani 1 1 d . . .
N4 N 0.8371(2) 0.5765(2) 0.2327(2) 0.0532(7) Uani 1 1 d . . .
N5 N 0.9493(2) 0.6712(2) 0.1330(2) 0.0459(6) Uani 1 1 d . . .
N6 N 0.9980(2) 0.7228(2) 0.0746(2) 0.0512(7) Uani 1 1 d . . .
C11 C 0.9641(4) 0.4655(3) 0.1375(4) 0.0722(12) Uani 1 1 d . . .
C12 C 0.7862(3) 0.5299(3) 0.2937(4) 0.0682(11) Uani 1 1 d . . .
H12A H 0.8238 0.4868 0.3487 0.082 Uiso 1 1 calc R . .
C13 C 0.6785(4) 0.5461(4) 0.2745(5) 0.0912(17) Uani 1 1 d . . .
H13A H 0.6442 0.5137 0.3167 0.109 Uiso 1 1 calc R . .
C14 C 0.6233(4) 0.6082(5) 0.1954(5) 0.0973(17) Uani 1 1 d . . .
H14A H 0.5511 0.6189 0.1831 0.117 Uiso 1 1 calc R . .
C15 C 0.6735(3) 0.6561(4) 0.1326(4) 0.0824(14) Uani 1 1 d . . .
H15A H 0.6362 0.6996 0.0779 0.099 Uiso 1 1 calc R . .
C16 C 0.7811(3) 0.6382(3) 0.1527(3) 0.0594(9) Uani 1 1 d . . .
C17 C 0.8423(3) 0.6859(3) 0.0936(3) 0.0548(9) Uani 1 1 d . . .
C18 C 0.8209(3) 0.7482(3) 0.0054(3) 0.0725(12) Uani 1 1 d . . .
H18A H 0.7547 0.7709 -0.0390 0.087 Uiso 1 1 calc R . .
C19 C 0.9190(3) 0.7694(3) -0.0025(3) 0.0611(10) Uani 1 1 d . B .
C20 C 0.9444(6) 0.8350(5) -0.0824(5) 0.0973(17) Uani 1 1 d . . .
F4 F 0.8893(19) 0.9201(12) -0.093(2) 0.164(10) Uani 0.50 1 d P B 1
F5 F 0.9081(16) 0.7926(19) -0.1806(10) 0.156(7) Uani 0.50 1 d P B 1
F6 F 1.0403(10) 0.8537(19) -0.0621(19) 0.150(10) Uani 0.50 1 d P B 1
F4' F 0.8618(15) 0.8757(19) -0.143(2) 0.178(10) Uani 0.50 1 d P B 2
F5' F 0.990(3) 0.7945(17) -0.143(2) 0.211(12) Uani 0.50 1 d P B 2
F6' F 1.013(2) 0.9031(17) -0.0368(19) 0.181(11) Uani 0.50 1 d P B 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 C1 1.881(3) 2_655 ?
Os1 C1 1.881(3) . ?
Os1 N2 2.087(3) . ?
Os1 N2 2.087(3) 2_655 ?
Os1 N1 2.103(3) . ?
Os1 N1 2.103(3) 2_655 ?
O1 C1 1.136(4) . ?
N1 C2 1.341(4) . ?
N1 C6 1.364(4) . ?
N2 N3 1.342(4) . ?
N2 C7 1.354(4) . ?
N3 C9 1.350(4) . ?
C2 C3 1.360(5) . ?
C3 C4 1.382(6) . ?
C4 C5 1.374(6) . ?
C5 C6 1.387(4) . ?
C6 C7 1.442(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.478(6) . ?
C10 F1 1.243(9) . ?
C10 F3' 1.251(12) . ?
C10 F1' 1.256(12) . ?
C10 F2 1.304(11) . ?
C10 F2' 1.320(10) . ?
C10 F3 1.353(12) . ?
Os2 C11 1.889(4) . ?
Os2 C11 1.889(4) 2_755 ?
Os2 N5 2.080(3) 2_755 ?
Os2 N5 2.080(3) . ?
Os2 N4 2.109(3) 2_755 ?
Os2 N4 2.109(3) . ?
O2 C11 1.119(5) . ?
N4 C16 1.349(5) . ?
N4 C12 1.353(5) . ?
N5 N6 1.342(4) . ?
N5 C17 1.357(4) . ?
N6 C19 1.344(4) . ?
C12 C13 1.386(6) . ?
C13 C14 1.343(8) . ?
C14 C15 1.373(7) . ?
C15 C16 1.385(5) . ?
C16 C17 1.441(5) . ?
C17 C18 1.375(5) . ?
C18 C19 1.369(6) . ?
C19 C20 1.487(7) . ?
C20 F6 1.238(16) . ?
C20 F4' 1.248(15) . ?
C20 F5' 1.268(16) . ?
C20 F6' 1.29(2) . ?
C20 F5 1.334(17) . ?
C20 F4 1.349(15) . ?
