Steric augmentation of three-coordinate Cu(i) β-diketiminate isocyanide chromophores to achieve microsecond excited-state lifetime
Kumar, Ashish; Kim, Dooyoung; Dunphy, Sean P.; Lewis, Erin N.; Figueroa, Joshua S.; Teets, Thomas S.; Chemical Science  (2026) –; doi:10.1039/D5SC09786J

data_1576653
_publ_section_title
;
 Steric augmentation of three-coordinate Cu(i) &#x3b2;-diketiminate
 isocyanide chromophores to achieve microsecond excited-state lifetime.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              7659
_journal_page_last               7666
_journal_paper_doi               10.1039/d5sc09786j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C40 H38 Cu N3'
_chemical_formula_weight         624.27
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     6646.0(5)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0368
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_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       rock
_exptl_crystal_F_000             2624
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_exptl_crystal_size_mid          0.160
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.069(9)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0544
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_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^)+(0.0443P)^2^+1.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                23344
_reflns_number_total             29188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09786j2.cif
_cod_data_source_block           dmp-ArPh2
_cod_depositor_comments
'Adding full bibliography for 1576646--1576653.cif.'
_cod_original_sg_symbol_H-M      'P 21'
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_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              59859