Chiral Iridium(III) Complexes in Light-Emitting Electrochemical Cells: Exploring the Impact of Stereochemistry on the Photophysical Properties and Device Performances.
Martir, Diego Rota; Momblona, Cristina; Pertegás, Antonio; Cordes, David B.; Slawin, Alexandra M. Z.; Bolink, Henk J.; Zysman-Colman, Eli; ACS applied materials & interfaces 8 (2016) 33907–33915; doi:10.1021/acsami.6b14050

data_4516629
_publ_section_title
;
 Chiral Iridium(III) Complexes in Light-Emitting Electrochemical Cells:
 Exploring the Impact of Stereochemistry on the Photophysical Properties
 and Device Performances.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33907
_journal_page_last               33915
_journal_paper_doi               10.1021/acsami.6b14050
_journal_volume                  8
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C80 H72 Cl2 Ir2 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H76 Cl6 Ir2 N4'
_chemical_formula_weight         1714.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-12
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.193(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.580(2)
_cell_length_b                   18.408(3)
_cell_length_c                   15.4740(19)
_cell_measurement_reflns_used    6810
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.70
_cell_volume                     3967.5(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48493
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         1.378
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1704.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.28
_refine_diff_density_min         -0.64
_refine_ls_abs_structure_details
;
 Flack x determined using 4521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     859
_refine_ls_number_reflns         14418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                11682
_reflns_number_total             14418
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            am6b14050_si_002.cif
_cod_data_source_block           delta-delta-D2
_cod_database_code               4516629
_shelx_res_checksum              41036
_shelx_hkl_checksum              90958