#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:22:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180259 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/45/7114577.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_7114577
loop_
_publ_author_name
'Guangfu Li'
'Yong Wu'
'Guogang Shan'
'Weilong Che'
'Dongxia Zhu'
'Baiqiao Song'
'Likai Yan'
'Zhongmin Su'
'Martin R. Bryce'
_publ_section_title
;
 New ionic dinuclear Ir(III) Schiff base complexes with
 aggregation-induced phosphorescent emission (AIPE)
;
_journal_name_full               Chem.Commun.
_journal_page_first              6977
_journal_paper_doi               10.1039/C4CC01799D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C62 H46 F12 Ir2 N8 P2'
_chemical_formula_sum            'C62 H46 F12 Ir2 N8 P2'
_chemical_formula_weight         1577.41
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.075(5)
_cell_length_b                   22.454(6)
_cell_length_c                   16.949(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6118(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16541
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.481
_exptl_absorpt_correction_T_max  0.3508
_exptl_absorpt_correction_T_min  0.2887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1090P)²+43.8925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                2072
_reflns_number_total             2831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01799d2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7114577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
Ir1 Ir 0.0000 0.33009(2) 0.11695(3) 0.0442(3) Uani 1 2 d S . .
P1 P -0.2500 0.5197(3) 0.2500 0.120(3) Uani 1 2 d S . .
F1 F -0.2500 0.453(2) 0.2500 0.338(18) Uiso 1 2 d S . .
F2 F -0.2500 0.590(2) 0.2500 0.37(2) Uiso 1 2 d S . .
F3 F -0.3443(18) 0.5314(11) 0.2486(15) 0.300(11) Uiso 1 1 d . . .
F4 F -0.2460(15) 0.5230(10) 0.1565(16) 0.269(9) Uiso 1 1 d . . .
N1 N 0.0000 0.4254(6) 0.1316(7) 0.057(4) Uani 1 2 d S A .
N2 N 0.0000 0.3436(5) 0.2424(7) 0.049(3) Uani 1 2 d S A .
C1 C 0.0000 0.4651(7) 0.0655(8) 0.050(4) Uani 1 2 d S . .
C2 C 0.0714(14) 0.4695(11) 0.0138(13) 0.056(6) Uani 0.50 1 d PD . .
H2 H 0.122(8) 0.445(7) 0.024(11) 0.067 Uiso 0.50 1 d PD . .
C2' C 0.0660(18) 0.4997(10) 0.0577(13) 0.061(7) Uani 0.50 1 d PD . .
H2' H 0.116(8) 0.506(9) 0.092(11) 0.073 Uiso 0.50 1 d PD . .
C3 C 0.0000 0.4445(6) 0.2012(8) 0.054(4) Uani 1 2 d S . .
H3 H 0.0000 0.4852 0.2115 0.065 Uiso 1 2 calc SR A .
C4 C 0.0000 0.4014(7) 0.2654(8) 0.058(4) Uani 1 2 d S A .
C5 C 0.0000 0.4178(8) 0.3440(9) 0.073(5) Uani 1 2 d S . .
H5 H 0.0000 0.4577 0.3587 0.088 Uiso 1 2 calc SR A .
C6 C 0.0000 0.3738(11) 0.3994(8) 0.082(7) Uani 1 2 d S A .
H6 H 0.0000 0.3837 0.4527 0.099 Uiso 1 2 calc SR . .
C7 C 0.0000 0.3156(8) 0.3774(9) 0.065(5) Uani 1 2 d S . .
H7 H 0.0000 0.2854 0.4150 0.079 Uiso 1 2 calc SR A .
C8 C 0.0000 0.3025(9) 0.2983(9) 0.066(5) Uani 1 2 d S A .
H8 H 0.0000 0.2627 0.2832 0.080 Uiso 1 2 calc SR . .
C9 C 0.0000 0.2406(6) 0.1151(8) 0.055(4) Uani 1 2 d S . .
C9' C 0.0000 0.3316(7) -0.0011(9) 0.066(5) Uani 1 2 d S . .
N3 N 0.1209(10) 0.3086(10) 0.1317(12) 0.101(4) Uani 0.50 1 d PGU A 1
C10 C 0.1847(14) 0.3502(7) 0.1378(14) 0.101(4) Uani 0.50 1 d PGU A 1
H10 H 0.1722 0.3906 0.1398 0.121 Uiso 0.50 1 calc PR A 1
C11 C 0.2670(12) 0.3314(9) 0.1410(15) 0.101(4) Uani 0.50 1 d PGU A 1
H11 H 0.3096 0.3592 0.1451 0.121 Uiso 0.50 1 calc PR A 1
C12 C 0.2855(11) 0.2710(10) 0.1380(13) 0.101(4) Uani 0.50 1 d PGU A 1
H12 H 0.3406 0.2584 0.1402 0.121 Uiso 0.50 1 calc PR A 1
C13 C 0.2218(14) 0.2294(7) 0.1319(11) 0.101(4) Uani 0.50 1 d PGU A 1
H13 H 0.2342 0.1890 0.1300 0.121 Uiso 0.50 1 calc PR A 1
C14 C 0.1395(12) 0.2482(9) 0.1288(12) 0.101(4) Uani 0.50 1 d PGU A 1
N3' N 0.1203(11) 0.3431(10) 0.0914(13) 0.103(4) Uani 0.50 1 d PGU A 2
C10' C 0.1853(14) 0.3471(10) 0.1453(10) 0.103(4) Uani 0.50 1 d PGU A 2
H10' H 0.1752 0.3409 0.1988 0.124 Uiso 0.50 1 calc PR A 2
C11' C 0.2652(12) 0.3601(11) 0.1194(12) 0.103(4) Uani 0.50 1 d PGU A 2
H11' H 0.3087 0.3627 0.1555 0.124 Uiso 0.50 1 calc PR A 2
C12' C 0.2803(11) 0.3692(10) 0.0396(13) 0.103(4) Uani 0.50 1 d PGU A 2
H12' H 0.3338 0.3780 0.0222 0.124 Uiso 0.50 1 calc PR A 2
C13' C 0.2154(15) 0.3653(10) -0.0144(10) 0.103(4) Uani 0.50 1 d PGU A 2
H13' H 0.2254 0.3715 -0.0678 0.124 Uiso 0.50 1 calc PR A 2
C14' C 0.1354(12) 0.3523(10) 0.0116(12) 0.103(4) Uani 0.50 1 d PGU A 2
C15 C 0.0742(12) 0.2094(6) 0.1164(8) 0.090(5) Uani 1 1 d . . .
C16 C 0.0718(14) 0.1479(10) 0.1223(9) 0.105(5) Uani 1 1 d U A .
H16 H 0.1213 0.1269 0.1278 0.126 Uiso 1 1 calc R . .
C17 C 0.0000 0.1183(9) 0.1202(9) 0.094(9) Uani 1 2 d S . .
H17 H 0.0000 0.0769 0.1174 0.112 Uiso 1 2 calc SR A .
C15' C 0.0729(12) 0.3353(7) -0.0409(12) 0.102(5) Uani 1 1 d U . .
C16' C 0.0696(15) 0.3483(9) -0.1287(11) 0.119(6) Uani 1 1 d U A .
H16' H 0.1174 0.3522 -0.1592 0.142 Uiso 1 1 calc R . .
C17' C 0.0000 0.3535(11) -0.1565(16) 0.095(6) Uani 1 2 d SU . .
H17' H 0.0000 0.3633 -0.2098 0.114 Uiso 1 2 calc SR A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C9' Ir1 N3' 77.4(7) . .
C9' Ir1 N3' 77.4(7) . 12
N3' Ir1 N3' 149.8(13) . 12
C9' Ir1 C9 90.1(6) . .
N3' Ir1 C9 98.2(6) . .
N3' Ir1 C9 98.2(6) 12 .
C9' Ir1 N3 97.4(6) . 12
N3' Ir1 N3 172.5(8) . 12
N3' Ir1 N3 29.8(8) 12 12
C9 Ir1 N3 76.3(7) . 12
C9' Ir1 N3 97.4(6) . .
N3' Ir1 N3 29.8(8) . .
N3' Ir1 N3 172.5(8) 12 .
C9 Ir1 N3 76.3(7) . .
N3 Ir1 N3 148.8(13) 12 .
C9' Ir1 N2 170.9(5) . .
N3' Ir1 N2 101.1(7) . .
N3' Ir1 N2 101.1(7) 12 .
C9 Ir1 N2 99.0(5) . .
N3 Ir1 N2 84.9(6) 12 .
N3 Ir1 N2 84.9(6) . .
C9' Ir1 N1 95.6(5) . .
N3' Ir1 N1 83.1(6) . .
N3' Ir1 N1 83.1(6) 12 .
C9 Ir1 N1 174.3(5) . .
N3 Ir1 N1 102.9(7) 12 .
N3 Ir1 N1 102.9(7) . .
N2 Ir1 N1 75.3(4) . .
F1 P1 F3 99.8(10) . .
F1 P1 F3 99.8(10) . 7_445
F3 P1 F3 160(2) . 7_445
F1 P1 F2 180.000(9) . .
F3 P1 F2 80.2(10) . .
F3 P1 F2 80.2(10) 7_445 .
F1 P1 F4 92.7(9) . 7_445
F3 P1 F4 88.1(11) . 7_445
F3 P1 F4 90.9(11) 7_445 7_445
F2 P1 F4 87.3(9) . 7_445
F1 P1 F4 92.7(9) . .
F3 P1 F4 90.9(11) . .
F3 P1 F4 88.1(11) 7_445 .
F2 P1 F4 87.3(9) . .
F4 P1 F4 174.7(18) 7_445 .
C3 N1 C1 121.5(13) . .
C3 N1 Ir1 116.5(10) . .
C1 N1 Ir1 121.9(9) . .
C8 N2 C4 117.6(14) . .
C8 N2 Ir1 127.6(12) . .
C4 N2 Ir1 114.9(9) . .
C2' C1 C2' 107(2) . 12
C2' C1 N1 116.3(12) . .
C2' C1 N1 116.3(12) 12 .
C2' C1 C2 122.5(16) . 12
C2' C1 C2 42.5(12) 12 12
N1 C1 C2 121.0(10) . 12
C2' C1 C2 42.5(12) . .
C2' C1 C2 122.5(16) 12 .
N1 C1 C2 121.0(10) . .
C2 C1 C2 105.0(19) 12 .
C2' C2 C2' 107(3) . 4_565
C2' C2 C1 62(2) . .
C2' C2 C1 121(2) 4_565 .
C2' C2 C2 67(3) . 4_565
C2' C2 C2 41.5(12) 4_565 4_565
C1 C2 C2 105(2) . 4_565
C2' C2 H2 109(10) . .
C2' C2 H2 118(10) 4_565 .
C1 C2 H2 120(10) . .
C2 C2 H2 126(10) 4_565 .
C2 C2' C1 75(2) . .
C2 C2' C2 72(3) . 4_565
C1 C2' C2 115(2) . 4_565
C2 C2' C2' 43.0(14) . 4_565
C1 C2' C2' 96.0(14) . 4_565
C2 C2' C2' 29.5(14) 4_565 4_565
C2 C2' H2' 117(10) . .
C1 C2' H2' 132(10) . .
C2 C2' H2' 112(10) 4_565 .
C2' C2' H2' 125(10) 4_565 .
N1 C3 C4 118.4(14) . .
N1 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
N2 C4 C5 122.2(14) . .
N2 C4 C3 114.9(12) . .
C5 C4 C3 122.9(15) . .
C6 C5 C4 118.1(18) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C7 C6 C5 120.5(15) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 118.3(16) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
N2 C8 C7 123.3(18) . .
N2 C8 H8 118.3 . .
C7 C8 H8 118.3 . .
C15 C9 C15 119.2(18) 12 .
C15 C9 Ir1 120.4(9) 12 .
C15 C9 Ir1 120.4(9) . .
C15' C9' C15' 120(2) 12 .
C15' C9' Ir1 119.9(10) 12 .
C15' C9' Ir1 119.9(10) . .
C10 N3 C14 120.0 . .
C10 N3 Ir1 124.0(12) . .
C14 N3 Ir1 115.8(12) . .
C11 C10 N3 120.0 . .
C11 C10 H10 120.0 . .
N3 C10 H10 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 122.6(17) . .
C15 C14 N3 117.2(17) . .
C13 C14 N3 120.0 . .
C10' N3' C14' 120.0 . .
C10' N3' Ir1 126.3(13) . .
C14' N3' Ir1 113.6(13) . .
C11' C10' N3' 120.0 . .
C11' C10' H10' 120.0 . .
N3' C10' H10' 120.0 . .
C10' C11' C12' 120.0 . .
C10' C11' H11' 120.0 . .
C12' C11' H11' 120.0 . .
C13' C12' C11' 120.0 . .
C13' C12' H12' 120.0 . .
C11' C12' H12' 120.0 . .
C14' C13' C12' 120.0 . .
C14' C13' H13' 120.0 . .
C12' C13' H13' 120.0 . .
C13' C14' N3' 120.0 . .
C13' C14' C15' 121.5(18) . .
N3' C14' C15' 117.1(18) . .
C14 C15 C9 109.9(14) . .
C14 C15 C16 129.7(17) . .
C9 C15 C16 118.8(17) . .
C17 C16 C15 121.3(19) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C16 120(2) . 12
C16 C17 H17 120.0 . .
C16 C17 H17 120.0 12 .
C9' C15' C14' 108.8(17) . .
C9' C15' C16' 117.9(18) . .
C14' C15' C16' 126.7(19) . .
C17' C16' C15' 116(2) . .
C17' C16' H16' 122.2 . .
C15' C16' H16' 122.2 . .
C16' C17' C16' 133(3) 12 .
C16' C17' H17' 113.5 12 .
C16' C17' H17' 113.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C9' 2.002(16) .
Ir1 N3' 2.004(16) .
Ir1 N3' 2.004(16) 12
Ir1 C9 2.010(14) .
Ir1 N3 2.018(16) 12
Ir1 N3 2.018(16) .
Ir1 N2 2.148(12) .
Ir1 N1 2.154(13) .
P1 F1 1.50(5) .
P1 F3 1.54(3) .
P1 F3 1.54(3) 7_445
P1 F2 1.58(5) .
P1 F4 1.59(3) 7_445
P1 F4 1.59(3) .
N1 C3 1.256(18) .
N1 C1 1.432(18) .
N2 C8 1.323(19) .
N2 C4 1.355(19) .
C1 C2' 1.32(3) .
C1 C2' 1.32(3) 12
C1 C2 1.45(2) 12
C1 C2 1.45(2) .
C2 C2' 1.01(3) .
C2 C2' 1.40(3) 4_565
C2 C2 1.45(4) 4_565
C2 H2 1.00(2) .
C2' C2 1.40(3) 4_565
C2' C2' 1.96(4) 4_565
C2' H2' 1.00(2) .
C3 C4 1.46(2) .
C3 H3 0.9300 .
C4 C5 1.38(2) .
C5 C6 1.36(3) .
C5 H5 0.9300 .
C6 C7 1.36(3) .
C6 H6 0.9300 .
C7 C8 1.37(2) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C15 1.382(18) 12
C9 C15 1.382(18) .
C9' C15' 1.35(2) 12
C9' C15' 1.35(2) .
N3 C10 1.3900 .
N3 C14 1.3900 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.38(2) .
N3' C10' 1.3900 .
N3' C14' 1.3900 .
C10' C11' 1.3900 .
C10' H10' 0.9300 .
C11' C12' 1.3900 .
C11' H11' 0.9300 .
C12' C13' 1.3900 .
C12' H12' 0.9300 .
C13' C14' 1.3900 .
C13' H13' 0.9300 .
C14' C15' 1.39(2) .
C15 C16 1.39(3) .
C16 C17 1.33(2) .
C16 H16 0.9300 .
C17 C16 1.33(2) 12
C17 H17 0.9300 .
C15' C16' 1.52(2) .
C16' C17' 1.22(2) .
C16' H16' 0.9300 .
C17' C16' 1.22(2) 12
C17' H17' 0.9300 .
