Synthesis and photoluminescence of iridium(III) arylacetylide complexes with acetylide-localized emissive excited states.
Phan, Son N. T.; Schober, João V; Wu, Judy I.; Teets, Thomas S.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2499–2508; doi:10.1039/d5dt02734a

data_7720100
_publ_section_title
;
 Synthesis and photoluminescence of iridium(III) arylacetylide complexes
 with acetylide-localized emissive excited states.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2499
_journal_page_last               2508
_journal_paper_doi               10.1039/d5dt02734a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C32 H25 Cl2 F4 Ir N6'
_chemical_formula_weight         832.68
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.7810(10)
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_cell_angle_gamma                97.3650(10)
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_cell_measurement_theta_min      3.18
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0153
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.280
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_exptl_crystal_size_min          0.140
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_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+1.2557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6582
_reflns_number_total             6800
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           TS29
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_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.569
_shelx_res_checksum              21051
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