#------------------------------------------------------------------------------
#$Date: 2018-06-08 08:07:17 +0300 (Fri, 08 Jun 2018) $
#$Revision: 208206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/10/4511019.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_4511019
loop_
_publ_author_name
'Chiu, Yuan-Chieh'
'Chi, Yun'
'Hung, Jui-Yi'
'Cheng, Yi-Ming'
'Yu, Ya-Chien'
'Chung, Ming-Wen'
'Lee, Gene-Hsiang'
'Chou, Pi-Tai'
'Chen, Chung-Chia'
'Wu, Chung-Chih'
'Hsieh, Hsi-Ying'
_publ_section_title
;
 Blue to true-blue phosphorescent Ir(III) complexes bearing a
 nonconjugated ancillary phosphine chelate: strategic synthesis,
 photophysics, and device integration.
;
_journal_issue                   2
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              433
_journal_page_last               442
_journal_paper_doi               10.1021/am800122n
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C36.5 H26 Cl3 F9 Ir N8 P'
_chemical_formula_weight         1077.170
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             08-10-14
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-10-14
_cell_angle_alpha                90.000
_cell_angle_beta                 102.658(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.2981(5)
_cell_length_b                   19.0081(9)
_cell_length_c                   17.3305(8)
_cell_volume                     3952.8(3)
_refine_ls_R_factor_all          0.048
_cod_data_source_file            am800122n_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_original_formula_sum        'C36.50 H26 Cl3 F9 Ir N8 P'
_cod_database_code               4511019
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Ir Ir 0.6167(0) 0.7099(0) 0.4169(0) 1.000 4 e d Uani 0.01723(6)
P1 P 0.6412(1) 0.7789(1) 0.3145(1) 1.000 4 e d Uani 0.0188(2)
N1 N 0.5861(3) 0.6344(2) 0.4988(2) 1.000 4 e d Uani 0.0218(8)
N2 N 0.7119(3) 0.6283(2) 0.3961(2) 1.000 4 e d Uani 0.0210(8)
N3 N 0.7737(3) 0.6173(2) 0.3422(2) 1.000 4 e d Uani 0.0260(8)
N4 N 0.7373(3) 0.7556(2) 0.5061(2) 1.000 4 e d Uani 0.0228(8)
N5 N 0.5273(3) 0.7855(2) 0.4566(2) 1.000 4 e d Uani 0.0200(7)
N6 N 0.4199(3) 0.8052(2) 0.4352(2) 1.000 4 e d Uani 0.0232(8)
N7 N 0.4894(3) 0.6734(2) 0.3309(2) 1.000 4 e d Uani 0.0192(7)
N8 N 0.3952(3) 0.6427(2) 0.3429(2) 1.000 4 e d Uani 0.0231(8)
C1 C 0.5102(4) 0.6404(2) 0.5427(3) 1.000 4 e d Uani 0.0263(10)
H1 H 0.4659 0.6817 0.5385 1.000 4 e calc Uiso 0.03200
C2 C 0.4944(5) 0.5877(3) 0.5943(3) 1.000 4 e d Uani 0.0342(12)
H2 H 0.4383 0.5922 0.6239 1.000 4 e calc Uiso 0.04100
C3 C 0.5615(5) 0.5284(3) 0.6021(3) 1.000 4 e d Uani 0.0378(13)
H3 H 0.5543 0.4926 0.6390 1.000 4 e calc Uiso 0.04500
C4 C 0.6385(5) 0.5219(2) 0.5559(3) 1.000 4 e d Uani 0.0326(11)
H4 H 0.6844 0.4813 0.5599 1.000 4 e calc Uiso 0.03900
C5 C 0.6485(4) 0.5753(2) 0.5033(3) 1.000 4 e d Uani 0.0253(10)
C6 C 0.7189(4) 0.5724(2) 0.4459(3) 1.000 4 e d Uani 0.0256(10)
C7 C 0.7882(4) 0.5225(2) 0.4240(3) 1.000 4 e d Uani 0.0326(11)
H7 H 0.8093 0.4780 0.4475 1.000 4 e calc Uiso 0.03900
C8 C 0.8196(4) 0.5530(3) 0.3597(3) 1.000 4 e d Uani 0.0300(11)
C9 C 0.8931(5) 0.5241(3) 0.3101(4) 1.000 4 e d Uani 0.0432(14)
C10 C 0.8423(4) 0.7331(3) 0.5312(3) 1.000 4 e d Uani 0.0293(11)
H10 H 0.8662 0.6929 0.5070 1.000 4 e calc Uiso 0.03500
C11 C 0.9169(5) 0.7665(3) 0.5913(3) 1.000 4 e d Uani 0.0409(13)
H11 H 0.9910 0.7495 0.6079 1.000 4 e calc Uiso 0.04900
C12 C 0.8825(5) 0.8247(4) 0.6267(4) 1.000 4 e d Uani 0.0501(16)
H12 H 0.9327 0.8487 0.6677 1.000 4 e calc Uiso 0.06000
C13 C 0.7737(5) 0.8479(3) 0.6016(3) 1.000 4 e d Uani 0.0396(13)
H13 H 0.7485 0.8879 0.6256 1.000 4 e calc Uiso 0.04800
C14 C 0.7020(4) 0.8127(2) 0.5416(3) 1.000 4 e d Uani 0.0239(9)
C15 C 0.5855(4) 0.8299(2) 0.5124(3) 1.000 4 e d Uani 0.0238(9)
C16 C 0.5131(4) 0.8817(2) 0.5267(3) 1.000 4 e d Uani 0.0282(10)
H16 H 0.5288 0.9205 0.5619 1.000 4 e calc Uiso 0.03400
C17 C 0.4131(4) 0.8635(2) 0.4778(3) 1.000 4 e d Uani 0.0265(10)
C18 C 0.3040(4) 0.9006(3) 0.4671(3) 1.000 4 e d Uani 0.0337(12)
C19 C 0.4829(4) 0.6859(2) 0.2532(3) 1.000 4 e d Uani 0.0210(9)
C20 C 0.3806(4) 0.6632(2) 0.2118(3) 1.000 4 e d Uani 0.0258(10)
H20 H 0.3511 0.6650 0.1564 1.000 4 e calc Uiso 0.03100
C21 C 0.3304(4) 0.6371(2) 0.2703(3) 1.000 4 e d Uani 0.0253(10)
C22 C 0.2166(4) 0.6070(3) 0.2599(3) 1.000 4 e d Uani 0.0393(13)
C23 C 0.5762(4) 0.7243(2) 0.2296(3) 1.000 4 e d Uani 0.0242(10)
H23A H 0.5476 0.7540 0.1827 1.000 4 e calc Uiso 0.02900
H23B H 0.6310 0.6906 0.2167 1.000 4 e calc Uiso 0.02900
C24 C 0.7754(4) 0.8042(2) 0.2961(3) 1.000 4 e d Uani 0.0251(10)
C25 C 0.8731(4) 0.7735(3) 0.3367(3) 1.000 4 e d Uani 0.0342(12)
H25 H 0.8713 0.7395 0.3766 1.000 4 e calc Uiso 0.04100
C26 C 0.9740(5) 0.7926(3) 0.3189(4) 1.000 4 e d Uani 0.0437(14)
H26 H 1.0411 0.7711 0.3464 1.000 4 e calc Uiso 0.05200
C27 C 0.9775(5) 0.8419(3) 0.2623(4) 1.000 4 e d Uani 0.0441(14)
H27 H 1.0471 0.8555 0.2516 1.000 4 e calc Uiso 0.05300
C28 C 0.8803(5) 0.8722(3) 0.2205(4) 1.000 4 e d Uani 0.0429(14)
H28 H 0.8829 0.9063 0.1809 1.000 4 e calc Uiso 0.05100
C29 C 0.7793(4) 0.8527(3) 0.2363(3) 1.000 4 e d Uani 0.0331(11)
H29 H 0.7121 0.8723 0.2064 1.000 4 e calc Uiso 0.04000
C30 C 0.5612(4) 0.8600(2) 0.3048(3) 1.000 4 e d Uani 0.0244(10)
C31 C 0.4472(4) 0.8585(3) 0.2748(3) 1.000 4 e d Uani 0.0288(10)
H31 H 0.4105 0.8151 0.2597 1.000 4 e calc Uiso 0.03500
C32 C 0.3869(5) 0.9204(3) 0.2671(3) 1.000 4 e d Uani 0.0362(12)
H32 H 0.3088 0.9193 0.2462 1.000 4 e calc Uiso 0.04300
C33 C 0.4391(6) 0.9836(3) 0.2892(3) 1.000 4 e d Uani 0.0450(15)
H33 H 0.3973 1.0261 0.2817 1.000 4 e calc Uiso 0.05400
C34 C 0.5516(6) 0.9857(3) 0.3222(4) 1.000 4 e d Uani 0.0433(14)
H34 H 0.5867 1.0292 0.3394 1.000 4 e calc Uiso 0.05200
C35 C 0.6139(5) 0.9237(3) 0.3304(3) 1.000 4 e d Uani 0.0323(11)
H35 H 0.6916 0.9248 0.3532 1.000 4 e calc Uiso 0.03900
F1 F 0.8407(4) 0.5093(3) 0.2365(3) 1.000 4 e d Uani 0.0802(14)
F2 F 0.9688(4) 0.5679(3) 0.2980(3) 1.000 4 e d Uani 0.0972(19)
F3 F 0.9155(6) 0.4558(4) 0.3298(4) 0.600 4 e d Uiso 0.0611(17)
F3' F 0.9740(9) 0.4845(5) 0.3534(6) 0.400 4 e d Uiso 0.058(2)
F4 F 0.2640(6) 0.9011(4) 0.5313(4) 0.500 4 e d Uiso 0.0468(18)
F5 F 0.3110(6) 0.9684(4) 0.4481(5) 0.500 4 e d Uiso 0.0438(17)
F6 F 0.2241(6) 0.8728(4) 0.4058(4) 0.500 4 e d Uiso 0.0423(18)
F4' F 0.2405(5) 0.8733(4) 0.5157(4) 0.500 4 e d Uiso 0.0367(15)
F5' F 0.3176(7) 0.9684(5) 0.4874(6) 0.500 4 e d Uiso 0.066(2)
F6' F 0.2428(7) 0.8975(4) 0.3961(5) 0.500 4 e d Uiso 0.050(2)
F7 F 0.1462(8) 0.6562(5) 0.2863(7) 0.400 4 e d Uiso 0.047(2)
F8 F 0.1661(8) 0.6016(6) 0.1819(5) 0.400 4 e d Uiso 0.045(2)
F9 F 0.2089(7) 0.5491(4) 0.2938(6) 0.400 4 e d Uiso 0.0350(18)
F7' F 0.1380(8) 0.6568(5) 0.2497(7) 0.400 4 e d Uiso 0.045(2)
F8' F 0.1891(9) 0.5674(6) 0.1929(6) 0.400 4 e d Uiso 0.060(3)
F9' F 0.2004(6) 0.5690(5) 0.3225(5) 0.400 4 e d Uiso 0.0324(18)
F7" F 0.1428(13) 0.6329(9) 0.2057(10) 0.200 4 e d Uiso 0.033(3)
F8" F 0.2176(13) 0.5358(8) 0.2449(11) 0.200 4 e d Uiso 0.040(4)
F9" F 0.1770(15) 0.6116(11) 0.3278(10) 0.200 4 e d Uiso 0.049(4)
C36 C 1.1967(7) 0.6986(5) 0.4848(5) 1.000 4 e d Uani 0.087(3)
H36A H 1.1771 0.7467 0.4646 1.000 4 e calc Uiso 0.10400
H36B H 1.2537 0.6798 0.4579 1.000 4 e calc Uiso 0.10400
Cl1 Cl 1.0792(1) 0.6458(1) 0.4626(1) 1.000 4 e d Uani 0.0596(4)
Cl2 Cl 1.2526(2) 0.7025(1) 0.5868(1) 1.000 4 e d Uani 0.0728(6)
C37 C 0.9885(19) 0.9877(13) 0.5455(14) 0.500 4 e d Uani 0.124(9)
H37A H 1.0352 0.9587 0.5845 0.500 4 e d Uiso 0.14800
H37B H 0.9244 1.0002 0.5656 0.500 4 e d Uiso 0.14800
Cl3 Cl 0.9425(3) 0.9375(2) 0.4630(3) 1.000 4 e d Uani 0.1524(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
Ir 1.200
P 1.200
N 1.200
C 1.200
H 1.200
F 1.200
Cl 1.200
