#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100245.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_7100245
loop_
_publ_author_name
'Andy Holmes'
'Richard M. W. Friend'
'Anna Hayer'
'K. Anna'
'Chris S.K. Mak'
'Sofia I. Pascu'
'S.E. Watkins'
_publ_section_title
;
Blue-to-green electrophosphorescence of iridium-based
cyclometallated materials
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508695g
_journal_year                    2005
_chemical_formula_moiety         ' C32 H16 Br2 Cl6 F7 Ir1 N6 '
_chemical_formula_sum            'C32 H16 Br2 Cl6 F7 Ir N6'
_chemical_formula_weight         1182.25
_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
_cell_angle_beta                 101.4341(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2543(1)
_cell_length_b                   21.6017(3)
_cell_length_c                   17.3654(3)
_cell_measurement_temperature    180
_cell_volume                     3770.27(9)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    2.083
_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_original_formula_sum        ' C32 H16 Br2 Cl6 F7 Ir1 N6 '
_cod_database_code               7100245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags
_atom_site_attached_hydrogens
Ir1 Ir 0.20859(3) 0.128860(15) 0.858442(19) 0.0371 1.0000 Uani . .
N1 N 0.0488(7) 0.1338(3) 0.7671(5) 0.0394 1.0000 Uani . .
N2 N 0.2813(7) 0.2124(3) 0.8112(4) 0.0389 1.0000 Uani . .
N3 N 0.3515(8) 0.1179(4) 0.9576(5) 0.0437 1.0000 Uani . .
N4 N 0.3488(7) 0.0956(3) 0.7945(4) 0.0366 1.0000 Uani . .
N5 N 0.4029(8) 0.0397(4) 0.7839(4) 0.0439 1.0000 Uani . .
N6 N 0.5071(7) 0.1147(4) 0.7252(5) 0.0425 1.0000 Uani . .
C1 C 0.078(1) 0.1732(4) 0.9117(7) 0.0477 1.0000 Uani . .
C2 C 0.1041(12) 0.1974(4) 0.9885(7) 0.0535 1.0000 Uani . .
C3 C 0.0064(16) 0.2323(5) 1.0130(9) 0.0736 1.0000 Uani . .
C4 C -0.1151(16) 0.2453(6) 0.9661(11) 0.0848 1.0000 Uani . .
C5 C -0.1355(12) 0.2216(5) 0.896(1) 0.0734 1.0000 Uani . .
C6 C -0.044(1) 0.1854(5) 0.8626(8) 0.0584 1.0000 Uani . .
C7 C -0.0619(9) 0.1615(4) 0.7829(7) 0.0508 1.0000 Uani . .
C8 C -0.178(1) 0.1628(6) 0.724(1) 0.0714 1.0000 Uani . .
C9 C -0.1820(13) 0.1366(7) 0.650(1) 0.0794 1.0000 Uani . .
C10 C -0.0638(11) 0.1111(6) 0.6371(7) 0.0623 1.0000 Uani . .
C11 C 0.050(1) 0.1100(5) 0.6956(6) 0.0486 1.0000 Uani . .
C12 C 0.1521(9) 0.0456(4) 0.8991(5) 0.0385 1.0000 Uani . .
C13 C 0.0395(11) 0.0125(5) 0.8667(6) 0.0504 1.0000 Uani . .
C14 C 0.0181(12) -0.0431(5) 0.9022(7) 0.0597 1.0000 Uani . .
C15 C 0.0980(16) -0.0669(6) 0.9644(8) 0.0732 1.0000 Uani . .
C16 C 0.2117(13) -0.0342(5) 0.9968(7) 0.0595 1.0000 Uani . .
C17 C 0.2403(11) 0.0237(5) 0.9651(6) 0.0507 1.0000 Uani . .
C18 C 0.3509(9) 0.0636(4) 0.9978(5) 0.0418 1.0000 Uani . .
C19 C 0.4491(12) 0.0530(6) 1.0651(6) 0.0611 1.0000 Uani . .
C20 C 0.5398(13) 0.0956(7) 1.0905(6) 0.0692 1.0000 Uani . .
C21 C 0.541(1) 0.1511(6) 1.0524(7) 0.0560 1.0000 Uani . .
C22 C 0.446(1) 0.1607(5) 0.9834(6) 0.0519 1.0000 Uani . .
C23 C 0.238(1) 0.2704(4) 0.8196(6) 0.0471 1.0000 Uani . .
C24 C 0.2833(13) 0.3199(5) 0.7823(7) 0.0579 1.0000 Uani . .
C25 C 0.3739(14) 0.3109(5) 0.7358(8) 0.0682 1.0000 Uani . .
C26 C 0.4228(11) 0.2506(5) 0.7284(7) 0.0538 1.0000 Uani . .
C27 C 0.3730(9) 0.2036(4) 0.7648(5) 0.0403 1.0000 Uani . .
C28 C 0.4107(8) 0.1396(4) 0.7594(5) 0.0381 1.0000 Uani . .
C29 C 0.4980(9) 0.0558(4) 0.7428(5) 0.0425 1.0000 Uani . .
C30 C 0.5897(11) 0.0087(5) 0.7198(6) 0.0534 1.0000 Uani . .
F1 F 0.0344(9) 0.2520(3) 1.0926(6) 0.0926 1.0000 Uani . .
F2 F -0.2588(9) 0.2317(5) 0.8488(8) 0.1126 1.0000 Uani . .
F3 F -0.0977(6) -0.0798(2) 0.8701(3) 0.0507 1.0000 Uani . .
F4 F 0.292(1) -0.0587(4) 1.0585(5) 0.0850 1.0000 Uani . .
F5 F 0.5507(9) -0.0482(3) 0.7257(7) 0.1002 1.0000 Uani . .
F6 F 0.6172(9) 0.0191(4) 0.6510(4) 0.0860 1.0000 Uani . .
F7 F 0.7099(8) 0.0126(6) 0.7679(6) 0.1092 1.0000 Uani . .
Br1 Br 0.66175(13) 0.21456(9) 1.08772(8) 0.0841 1.0000 Uani . .
Br2 Br -0.05742(16) 0.08050(7) 0.53737(8) 0.0832 1.0000 Uani . .
C32 C 0.4141(4) 0.3835(2) 1.0358(2) 0.0943 1.0000 Uani DU .
Cl4 Cl 0.5158(5) 0.3744(2) 0.9659(3) 0.0974 1.0000 Uani DU .
Cl5 Cl 0.3259(5) 0.4535(2) 1.0189(3) 0.1086 1.0000 Uani DU .
Cl6 Cl 0.3013(4) 0.32083(19) 1.0293(2) 0.0920 1.0000 Uani DU .
C310 C 0.1274(9) -0.0943(4) 0.7252(5) 0.1058 0.5000 Uani DU .
Cl10 Cl 0.2610(9) -0.1079(5) 0.6766(6) 0.1072 0.5000 Uani DU .
Cl20 Cl 0.0710(12) -0.1646(5) 0.7565(8) 0.1055 0.5000 Uani DU .
Cl30 Cl -0.0035(11) -0.0567(5) 0.6611(7) 0.1041 0.5000 Uani DU .
C311 C 0.1032(11) -0.0807(6) 0.7180(7) 0.1499 0.5000 Uani DU .
Cl11 Cl 0.233(1) -0.0760(8) 0.666(1) 0.1526 0.5000 Uani DU .
Cl21 Cl 0.1007(14) -0.1544(9) 0.7593(13) 0.1509 0.5000 Uani DU .
Cl31 Cl -0.050(1) -0.0660(8) 0.6537(11) 0.1441 0.5000 Uani DU .
H21 H 0.1913 0.1896 1.0246 0.0695 1.0000 Uiso . .
H41 H -0.1833 0.2713 0.9847 0.1117 1.0000 Uiso . .
H81 H -0.2603 0.1831 0.7350 0.0859 1.0000 Uiso . .
H91 H -0.2652 0.1360 0.6089 0.0924 1.0000 Uiso . .
H111 H 0.1333 0.0913 0.6846 0.0581 1.0000 Uiso . .
H131 H -0.0242 0.0279 0.8194 0.0620 1.0000 Uiso . .
H151 H 0.0768 -0.1072 0.9873 0.0950 1.0000 Uiso . .
H191 H 0.4505 0.0129 1.0940 0.0744 1.0000 Uiso . .
H201 H 0.6091 0.0872 1.1386 0.0843 1.0000 Uiso . .
H221 H 0.4486 0.1997 0.9527 0.0640 1.0000 Uiso . .
H231 H 0.1715 0.2777 0.8537 0.0579 1.0000 Uiso . .
H241 H 0.2495 0.3625 0.7894 0.0730 1.0000 Uiso . .
H251 H 0.4053 0.3465 0.7073 0.0881 1.0000 Uiso . .
H261 H 0.4929 0.2429 0.6969 0.0687 1.0000 Uiso . .
H3101 H 0.1590 -0.0673 0.7720 0.1265 0.5000 Uiso . .
H3111 H 0.1174 -0.0491 0.7609 0.1754 0.5000 Uiso . .
H321 H 0.4714 0.3843 1.0896 0.1142 1.0000 Uiso . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . C12 . 2.056(9) yes
Ir1 . C1 . 2.012(9) yes
Ir1 . N4 . 2.109(7) yes
Ir1 . N3 . 2.042(8) yes
Ir1 . N2 . 2.175(8) yes
Ir1 . N1 . 2.046(8) yes
N1 . C11 . 1.345(13) yes
N1 . C7 . 1.358(12) yes
N2 . C27 . 1.368(11) yes
N2 . C23 . 1.346(12) yes
N3 . C22 . 1.349(13) yes
N3 . C18 . 1.366(12) yes
N4 . C28 . 1.353(11) yes
N4 . N5 . 1.36(1) yes
N5 . C29 . 1.362(12) yes
N6 . C29 . 1.318(12) yes
N6 . C28 . 1.361(11) yes
C1 . C6 . 1.396(16) yes
C1 . C2 . 1.408(15) yes
C2 . H21 . 1.000 no
C2 . C3 . 1.387(15) yes
C3 . F1 . 1.419(16) yes
C3 . C4 . 1.38(2) yes
C4 . H41 . 1.000 no
C4 . C5 . 1.30(2) yes
C5 . F2 . 1.383(18) yes
C5 . C6 . 1.429(15) yes
C6 . C7 . 1.455(17) yes
C7 . C8 . 1.413(17) yes
C8 . H81 . 1.000 no
C8 . C9 . 1.39(2) yes
C9 . H91 . 1.000 no
C9 . C10 . 1.39(2) yes
C10 . Br2 . 1.868(14) yes
C10 . C11 . 1.384(15) yes
C11 . H111 . 1.000 no
C12 . C17 . 1.394(14) yes
C12 . C13 . 1.381(14) yes
C13 . H131 . 1.000 no
C13 . C14 . 1.386(15) yes
C14 . F3 . 1.445(13) yes
C14 . C15 . 1.324(19) yes
C15 . H151 . 1.000 no
C15 . C16 . 1.38(2) yes
C16 . F4 . 1.326(15) yes
C16 . C17 . 1.421(15) yes
C17 . C18 . 1.448(15) yes
C18 . C19 . 1.402(15) yes
C19 . H191 . 1.000 no
C19 . C20 . 1.320(19) yes
C20 . H201 . 1.000 no
C20 . C21 . 1.370(19) yes
C21 . Br1 . 1.869(11) yes
C21 . C22 . 1.401(16) yes
C22 . H221 . 1.000 no
C23 . H231 . 1.000 no
C23 . C24 . 1.378(14) yes
C24 . H241 . 1.000 no
C24 . C25 . 1.360(16) yes
C25 . H251 . 1.000 no
C25 . C26 . 1.410(16) yes
C26 . H261 . 1.000 no
C26 . C27 . 1.349(14) yes
C27 . C28 . 1.443(13) yes
C29 . C30 . 1.491(13) yes
C30 . F7 . 1.348(14) yes
C30 . F6 . 1.301(12) yes
C30 . F5 . 1.304(14) yes
C32 . H321 . 1.000 no
C32 . Cl6 . 1.771(5) yes
C32 . Cl5 . 1.756(6) yes
C32 . Cl4 . 1.760(6) yes
C310 . H3101 . 1.000 no
C310 . Cl30 . 1.763(8) yes
C310 . Cl20 . 1.749(9) yes
C310 . Cl10 . 1.770(9) yes
C311 . H3111 . 1.000 no
C311 . Cl31 . 1.768(9) yes
C311 . Cl21 . 1.748(9) yes
C311 . Cl11 . 1.754(9) yes
