Fine color-tuning of Ir(III) tetrazolato complexes: synthesis, photophysical properties and OLED device fabrication.
Monti, Nicola; Previati, Eleonora; Vigarani, Giulia; Cocchi, Massimo; Tinti, Francesca; Raiteri, Paolo; Zacchini, Stefano; Giorgini, Loris; Massi, Massimiliano; Stagni, Stefano; Fiorini, Valentina; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10304–10317; doi:10.1039/d4dt03525a

data_7718684
_publ_section_title
;
 Fine color-tuning of Ir(III) tetrazolato complexes: synthesis,
 photophysical properties and OLED device fabrication.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10304
_journal_page_last               10317
_journal_paper_doi               10.1039/d4dt03525a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C31 H17 F3 Ir N9'
_chemical_formula_weight         764.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-12-17 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.660(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1158(13)
_cell_length_b                   14.7808(16)
_cell_length_c                   20.394(2)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7345
_cell_measurement_theta_min      2.224
_cell_volume                     3516.6(6)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29645
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    3.844
_exptl_absorpt_correction_T_max  0.4315
_exptl_absorpt_correction_T_min  0.2659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1466 (selected reflections only, before parameter refinement)
 R(int) =  0.0753(selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.172
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.1300
_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^)+(0.0652P)^2^+176.2884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.2943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4338
_reflns_number_total             6116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03525a2.cif
_cod_data_source_block           xp21c_sq
_cod_depositor_comments          'Adding full bibliography for 7718684.cif.'
_cod_original_cell_volume        3516.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718684
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.656
_shelx_res_checksum              40454
_shelx_hkl_checksum              5663
_shelx_fab_checksum              76241