#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511018.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_4511018
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            'C39 H25 F7 Ir N4 P'
_chemical_formula_weight         905.800
_symmetry_Int_Tables_number      144
_symmetry_space_group_name_Hall  P_31
_symmetry_space_group_name_H-M   'P 31'
_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                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   13.6175(6)
_cell_length_b                   13.6175(6)
_cell_length_c                   15.2157(7)
_cell_volume                     2443.53(19)
_refine_ls_R_factor_all          0.034
_cod_data_source_file            am800122n_si_001.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2443.5(2)
_cod_database_code               4511018
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 0.9395(0) 0.6727(0) 0.1667(0) 1.000 3 a d Uani 0.01607(5)
P1 P 1.1101(1) 0.7989(1) 0.2380(1) 1.000 3 a d Uani 0.0177(3)
N1 N 1.0086(4) 0.7411(4) 0.0473(3) 1.000 3 a d Uani 0.0188(10)
N2 N 0.8552(4) 0.5766(4) 0.2747(3) 1.000 3 a d Uani 0.0216(11)
N3 N 0.9052(4) 0.8007(4) 0.2150(3) 1.000 3 a d Uani 0.0215(11)
N4 N 0.8164(4) 0.8136(4) 0.1941(3) 1.000 3 a d Uani 0.0220(11)
C1 C 1.0269(4) 0.8416(5) 0.0178(4) 1.000 3 a d Uani 0.0193(12)
H1 H 1.0040 0.8838 0.0535 1.000 3 a calc Uiso 0.02300
C2 C 1.0773(5) 0.8866(5) -0.0619(4) 1.000 3 a d Uani 0.0266(14)
H2 H 1.0920 0.9596 -0.0795 1.000 3 a calc Uiso 0.03200
C3 C 1.1062(5) 0.8231(5) -0.1158(4) 1.000 3 a d Uani 0.0264(13)
H3 H 1.1392 0.8510 -0.1718 1.000 3 a calc Uiso 0.03200
C4 C 1.0864(5) 0.7186(5) -0.0871(4) 1.000 3 a d Uani 0.0249(13)
H4 H 1.1054 0.6740 -0.1237 1.000 3 a calc Uiso 0.03000
C5 C 1.0385(4) 0.6783(5) -0.0047(4) 1.000 3 a d Uani 0.0182(12)
C6 C 1.0178(4) 0.5723(5) 0.0362(4) 1.000 3 a d Uani 0.0200(12)
C7 C 1.0380(5) 0.4906(5) -0.0021(4) 1.000 3 a d Uani 0.0240(14)
C8 C 1.0141(5) 0.3927(5) 0.0383(4) 1.000 3 a d Uani 0.0271(14)
H8 H 1.0286 0.3387 0.0105 1.000 3 a calc Uiso 0.03300
C9 C 0.9680(5) 0.3741(5) 0.1213(4) 1.000 3 a d Uani 0.0229(13)
C10 C 0.9453(4) 0.4504(4) 0.1637(4) 1.000 3 a d Uani 0.0195(12)
H10 H 0.9129 0.4341 0.2209 1.000 3 a calc Uiso 0.02300
C11 C 0.9708(5) 0.5524(5) 0.1214(4) 1.000 3 a d Uani 0.0190(13)
C12 C 0.9067(5) 0.5787(5) 0.3508(4) 1.000 3 a d Uani 0.0270(14)
H12 H 0.9851 0.6324 0.3571 1.000 3 a calc Uiso 0.03200
C13 C 0.8513(6) 0.5064(5) 0.4201(4) 1.000 3 a d Uani 0.0313(15)
H13 H 0.8901 0.5102 0.4730 1.000 3 a calc Uiso 0.03800
C14 C 0.7387(6) 0.4294(5) 0.4099(4) 1.000 3 a d Uani 0.0328(16)
H14 H 0.6975 0.3797 0.4568 1.000 3 a calc Uiso 0.03900
C15 C 0.6848(5) 0.4238(5) 0.3320(5) 1.000 3 a d Uani 0.0318(15)
H15 H 0.6073 0.3680 0.3245 1.000 3 a calc Uiso 0.03800
C16 C 0.7437(5) 0.5001(5) 0.2633(4) 1.000 3 a d Uani 0.0222(13)
C17 C 0.7012(5) 0.5034(4) 0.1767(4) 1.000 3 a d Uani 0.0219(13)
C18 C 0.5882(5) 0.4370(5) 0.1491(5) 1.000 3 a d Uani 0.0307(15)
C19 C 0.5512(5) 0.4430(6) 0.0664(5) 1.000 3 a d Uani 0.0349(16)
H19 H 0.4742 0.3971 0.0494 1.000 3 a calc Uiso 0.04200
C20 C 0.6315(5) 0.5186(6) 0.0100(5) 1.000 3 a d Uani 0.0346(16)
C21 C 0.7439(5) 0.5879(5) 0.0325(4) 1.000 3 a d Uani 0.0263(13)
H21 H 0.7961 0.6396 -0.0091 1.000 3 a calc Uiso 0.03200
C22 C 0.7798(5) 0.5814(5) 0.1168(4) 1.000 3 a d Uani 0.0188(12)
C23 C 1.0629(5) 0.8634(5) 0.3212(4) 1.000 3 a d Uani 0.0239(14)
H23A H 1.0442 0.8194 0.3766 1.000 3 a calc Uiso 0.02900
H23B H 1.1238 0.9419 0.3335 1.000 3 a calc Uiso 0.02900
C24 C 0.9603(5) 0.8636(4) 0.2867(4) 1.000 3 a d Uani 0.0214(12)
C25 C 0.9027(5) 0.9181(5) 0.3154(4) 1.000 3 a d Uani 0.0223(12)
H25 H 0.9193 0.9667 0.3647 1.000 3 a calc Uiso 0.02700
C26 C 0.8157(5) 0.8848(5) 0.2551(4) 1.000 3 a d Uani 0.0236(13)
C27 C 0.7301(6) 0.9216(5) 0.2510(5) 1.000 3 a d Uani 0.0318(15)
C28 C 1.2031(5) 0.7593(5) 0.2941(4) 1.000 3 a d Uani 0.0189(12)
C29 C 1.2082(5) 0.6657(5) 0.2637(5) 1.000 3 a d Uani 0.0328(16)
H29 H 1.1597 0.6209 0.2173 1.000 3 a calc Uiso 0.03900
C30 C 1.2837(6) 0.6373(6) 0.3005(5) 1.000 3 a d Uani 0.0415(18)
H30 H 1.2868 0.5731 0.2799 1.000 3 a calc Uiso 0.05000
C31 C 1.3537(6) 0.7026(6) 0.3669(5) 1.000 3 a d Uani 0.0417(18)
H31 H 1.4071 0.6847 0.3913 1.000 3 a calc Uiso 0.05000
C32 C 1.3476(7) 0.7928(7) 0.3983(5) 1.000 3 a d Uani 0.051(2)
H32 H 1.3948 0.8361 0.4457 1.000 3 a calc Uiso 0.06200
C33 C 1.2725(6) 0.8218(6) 0.3611(4) 1.000 3 a d Uani 0.0336(16)
H33 H 1.2695 0.8858 0.3826 1.000 3 a calc Uiso 0.04000
C34 C 1.2095(4) 0.9150(4) 0.1686(4) 1.000 3 a d Uani 0.0181(11)
C35 C 1.2787(5) 0.8972(5) 0.1116(4) 1.000 3 a d Uani 0.0238(13)
H35 H 1.2776 0.8269 0.1125 1.000 3 a calc Uiso 0.02900
C36 C 1.3492(5) 0.9810(6) 0.0533(5) 1.000 3 a d Uani 0.0330(16)
H36 H 1.3948 0.9673 0.0135 1.000 3 a calc Uiso 0.04000
C37 C 1.3535(5) 1.0838(6) 0.0527(4) 1.000 3 a d Uani 0.0314(15)
H37 H 1.4035 1.1419 0.0137 1.000 3 a calc Uiso 0.03800
C38 C 1.2848(5) 1.1027(5) 0.1090(4) 1.000 3 a d Uani 0.0274(14)
H38 H 1.2875 1.1738 0.1086 1.000 3 a calc Uiso 0.03300
C39 C 1.2126(5) 1.0184(5) 0.1655(4) 1.000 3 a d Uani 0.0234(13)
H39 H 1.1643 1.0312 0.2028 1.000 3 a calc Uiso 0.02800
F1 F 1.0814(3) 0.5070(3) -0.0839(2) 1.000 3 a d Uani 0.0342(9)
F2 F 0.9405(3) 0.2750(3) 0.1627(3) 1.000 3 a d Uani 0.0353(9)
F3 F 0.5089(3) 0.3598(3) 0.2053(3) 1.000 3 a d Uani 0.0411(10)
F4 F 0.5979(3) 0.5246(3) -0.0724(3) 1.000 3 a d Uani 0.0481(11)
F5 F 0.6395(4) 0.8542(5) 0.2067(4) 1.000 3 a d Uani 0.085(2)
F6 F 0.6961(4) 0.9322(4) 0.3293(3) 1.000 3 a d Uani 0.0593(13)
F7 F 0.7694(5) 1.0223(4) 0.2150(4) 1.000 3 a d Uani 0.0869(19)
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
