# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Eli Zysman-Colman'
_publ_contact_author_email       eli.zysman-colman@usherbrooke.ca

_publ_section_title              
;
Hybrid Charged Heterometallic Pt Ir Complexes:
Tailoring Excited States by Taking the Best of Both Worlds

;
loop_
_publ_author_name
E.Zysman-Colman
A.Soliman
D.Fortin
P.Harvey

# Attachment '- amsc191_in_P_21_c.cif'

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data_amsc191_in_P_21/c
_database_code_depnum_ccdc_archive 'CCDC 846806'
#TrackingRef '- amsc191_in_P_21_c.cif'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   14.3221(19)
_cell_length_b                   9.8855(13)
_cell_length_c                   23.941(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.588(11)
_cell_angle_gamma                90
_cell_volume                     3351.64

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P4 P 0.095903 0.74405 0.300738
F1 F 0.050705 0.884293 0.281954
F2 F 0.031529 0.737628 0.349868
F3 F 0.141697 0.60465 0.318817
F4 F 0.160901 0.752898 0.254957
F5 F 0.175927 0.814554 0.343746
F6 F 0.020558 0.671691 0.258998
C1 C 0.091322 0.95634 0.145711
H1 H 0.105081 0.984132 0.183148
C2 C 0.008531 0.890089 0.127753
H2 H -0.03531 0.876419 0.152202
C3 C -0.009157 0.843552 0.072561
H3 H -0.064052 0.795103 0.060283
C4 C 0.052341 0.868002 0.036901
H4 H 0.039716 0.838156 -0.0003
C5 C 0.136972 0.939677 0.056025
C7 C 0.213181 0.968536 0.02362
C8 C 0.206742 0.936281 -0.034373
H7 H 0.153891 0.891877 -0.053075
C9 C 0.281317 0.972329 -0.063205
H8 H 0.277831 0.953606 -0.101528
C10 C 0.357055 1.03342 -0.035477
H9 H 0.406443 1.05612 -0.054891
C11 C 0.36476 1.06478 0.022347
H10 H 0.419632 1.10463 0.04084
C12 C 0.274565 1.0764 0.262211
H11 H 0.301506 0.991416 0.25976
C13 C 0.259579 1.12612 0.314809
H12 H 0.2751 1.07437 0.347308
C14 C 0.221125 1.2541 0.3175
H13 H 0.210629 1.29022 0.351889
C15 C 0.198771 1.32671 0.268331
H14 H 0.174184 1.41359 0.269387
C16 C 0.212917 1.27026 0.216925
C17 C 0.187588 1.33664 0.162483
C18 C 0.141764 1.46471 0.156116
H17 H 0.123558 1.51058 0.18665
C19 C 0.126659 1.51441 0.104694
H18 H 0.101946 1.60141 0.100313
C20 C 0.143183 1.45283 0.059917
C21 C 0.187587 1.32354 0.06617
H20 H 0.202862 1.27714 0.034973
N1 N 0.206003 1.27264 0.11608
C22 C 0.123402 1.50389 0.000526
C23 C 0.111465 1.54389 -0.047508
H23 H 0.102245 1.57479 -0.084613
C24 C 0.431612 1.29123 0.14208
H24 H 0.382317 1.35241 0.133145
C25 C 0.525329 1.33889 0.148171
H25 H 0.538181 1.42993 0.143165
C26 C 0.597389 1.24681 0.161751
H26 H 0.659938 1.2739 0.163464
C27 C 0.576818 1.11793 0.172482
H27 H 0.624799 1.05755 0.185821
C28 C 0.483109 1.07508 0.163518
C29 C 0.451377 0.935385 0.172187
C30 C 0.511693 0.825318 0.190162
H30 H 0.576664 0.838592 0.197365
C31 C 0.475724 0.701578 0.196909
H31 H 0.515396 0.629644 0.209175
C32 C 0.378613 0.682617 0.185328
H32 H 0.353547 0.598467 0.192132
C33 C 0.319626 0.783223 0.164437
H33 H 0.255707 0.764747 0.154118
C34 C 0.352792 0.914651 0.15802
IR1 Ir 0.278603 1.08141 0.132919
N2 N 0.151554 0.98119 0.110839
C6 C 0.289201 1.03585 0.052503
N3 N 0.250782 1.14912 0.215904
N4 N 0.411414 1.16055 0.148768
C35 C 0.369784 0.875579 0.47345
H35A H 0.313926 0.837119 0.451207
H35B H 0.425972 0.838289 0.461154
CL1 Cl 0.368827 1.06312 0.471668
CL2 Cl 0.370011 0.85373 0.547214

#END