Luminescent Iridium(III) Complexes with N^C^N-Coordinated Terdentate Ligands: Dual Tuning of the Emission Energy and Application to Organic Light-Emitting Devices
Pierpaolo Brulatti; Richard J. Gildea; Judith A. K. Howard; Valeria Fattori; Massimo Cocchi; J. A. Gareth Williams; Inorganic Chemistry 51 (2012) 3813–3826; doi:10.1021/ic202756w

data_4328690
_publ_contact_author_address
;
Department of Chemistry
Durham University
South Road, Durham
DH1 3LE
United Kingdom
;
_publ_contact_author_email       j.a.g.williams@durham.ac.uk
_publ_contact_author_name        'J. A. G. Williams'
_publ_section_title
;
 Luminescent Iridium(III) Complexes with N^C^N-Coordinated Terdentate
 Ligands: Dual Tuning of the Emission Energy and Application to Organic
 Light-Emitting Devices
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3813
_journal_page_last               3826
_journal_paper_doi               10.1021/ic202756w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C29 H17 Cl F6 Ir N3, C4 H10 O'
_chemical_formula_sum            'C33 H27 Cl F6 Ir N3 O'
_chemical_formula_weight         823.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2011-12-23
_audit_creation_method
;
  Olex2 1.1-alpha
  (compiled 2011.10.07 svn.r2015, GUI svn.r3563)
;
_cell_angle_alpha                85.021(4)
_cell_angle_beta                 89.893(4)
_cell_angle_gamma                75.995(4)
_cell_formula_units_Z            2
_cell_length_a                   8.860(2)
_cell_length_b                   12.017(3)
_cell_length_c                   14.947(4)
_cell_measurement_reflns_used    5078
_cell_measurement_temperature    120
_cell_volume                     1538.0(7)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, 2011)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998774
_diffrn_measured_fraction_theta_max 0.994346
_diffrn_measurement_device_type  'BRUKER SMART-CCD 1K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20540
_diffrn_reflns_theta_full        25.500000
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.75
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  0.4320
_exptl_absorpt_correction_T_min  0.1130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0662 before and 0.0316 after correction.
The Ratio of minimum to maximum transmission is 0.2616.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.7776
_exptl_crystal_description       Needle
_exptl_crystal_F_000             802.1743
_exptl_crystal_preparation
'Sample prepared by dissolving in DCM and then adding ether'
_exptl_crystal_recrystallization_method 'Left crystallising over three weeks'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.576403
_refine_diff_density_min         -1.228057
_refine_diff_density_rms         0.194260
_refine_ls_d_res_high            0.756970
_refine_ls_d_res_low             11.613826
_refine_ls_goodness_of_fit_ref   1.015534
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015534
_refine_ls_R_factor_all          0.037744
_refine_ls_R_factor_gt           0.028222
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.0968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.063785
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6439
_reflns_number_total             7386
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic202756w_si_002_1.cif
_cod_data_source_block           08srv154
_cod_original_cell_volume        1538.0(6)
_cod_database_code               4328690