Effect of fluorine substitution of the β-ketoiminate ancillary ligand on photophysical properties and electroluminescence ability of new iridium(iii) complexes
Witkowska, Ewelina; Wiosna-Salyga, Gabriela; Glowacki, Ireneusz; Orwat, Bartosz; Oh, Myong-joon; Kownacki, Ireneusz; Kubicki, Maciej; Gierczyk, Blazej; Dutkiewicz, Michal; Cieszko, Pawel; Luszczynska, Beata; Ulanski, Jacek; Grzelak, Izabela; Hoffmann, Marcin; Ledwon, Przemyslaw; Lapkowski, Mieczyslaw; Journal of Materials Chemistry C 6 (2018) 8688–; doi:10.1039/C8TC02890G

data_7237421
_publ_section_title
;
 Effect of fluorine substitution of the \b-ketoiminate ancillary ligand on
 photophysical properties and electroluminescence ability of new
 iridium(iii) complexes
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8688
_journal_paper_doi               10.1039/C8TC02890G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C38 H27 F3 Ir N3 O, 0.5(C H4 O)'
_chemical_formula_sum            'C38.5 H29 F3 Ir N3 O1.5'
_chemical_formula_weight         806.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.344(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.6629(10)
_cell_length_b                   9.1355(2)
_cell_length_c                   29.0965(11)
_cell_measurement_reflns_used    6785
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.7940
_cell_measurement_theta_min      3.6000
_cell_volume                     6531.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14409
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.010
_diffrn_reflns_theta_min         3.057
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       needle
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6545
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+3.6054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5874
_reflns_number_total             6545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02890g2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38.50 H29 F3 Ir N3 O1.50'
_cod_database_code               7237421
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17381
_shelx_hkl_checksum              37926