Blue-emitting cationic iridium(iii) complexes featuring pyridylpyrimidine ligands and their use in sky-blue electroluminescent devices
Henwood, Adam F.; Pal, Amlan K.; Cordes, David B.; Slawin, Alexandra M. Z.; Rees, Thomas W.; Momblona, Cristina; Babaei, Azin; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.; Baranoff, Etienne; Zysman-Colman, Eli; Journal of Materials Chemistry C 5 (2017) 9638–; doi:10.1039/C7TC03110F

data_7236884
_publ_section_title
;
 Blue-emitting cationic iridium(iii) complexes featuring pyridylpyrimidine
 ligands and their use in sky-blue electroluminescent devices
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9638
_journal_paper_doi               10.1039/C7TC03110F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C42 H48 Ir N8 O4, F6 P, C4 H10 O'
_chemical_formula_sum            'C46 H58 F6 Ir N8 O5 P'
_chemical_formula_weight         1140.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-02
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                105.00(3)
_cell_angle_beta                 110.179(19)
_cell_angle_gamma                104.28(3)
_cell_formula_units_Z            2
_cell_length_a                   11.876(3)
_cell_length_b                   15.659(3)
_cell_length_c                   17.043(5)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.90
_cell_measurement_theta_min      18.80
_cell_volume                     2669.0(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_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 0.932
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31358
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.154
_diffrn_reflns_theta_min         2.984
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.614
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         7.30
_refine_diff_density_min         -2.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9020
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0924P)^2^+105.2914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3174
_refine_ls_wR_factor_ref         0.3194
_reflns_number_gt                8555
_reflns_number_total             9020
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7tc03110f3.cif
_cod_data_source_block           1
_cod_original_cell_volume        2668.9(15)
_cod_database_code               7236884
_shelx_res_checksum              4386
_shelx_hkl_checksum              936