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_7236886
_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
'C38 H37 Ir N10 O4, 2(F6 P), C4 H10 O, 2.5(C2 H3 N)'
_chemical_formula_sum            'C47 H54.5 F12 Ir N12.5 O5 P2'
_chemical_formula_weight         1356.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-15
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.07(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   28.958(11)
_cell_length_b                   13.786(6)
_cell_length_c                   30.357(9)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.60
_cell_volume                     10977(8)
_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 0.977
_diffrn_measured_fraction_theta_max 0.975
_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  0.2646
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43322
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.335
_diffrn_reflns_theta_min         1.553
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5432.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     733
_refine_ls_number_reflns         9801
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0099P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5912
_reflns_number_total             9801
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7tc03110f3.cif
_cod_data_source_block           3
_cod_original_cell_volume        10978(8)
_cod_database_code               7236886
_shelx_res_checksum              39575
_shelx_hkl_checksum              87972