Cyclic (amino)(aryl)carbenes (CAArCs) enter the field of chromophore ligands - Expanded π system leads to unusually deep red emitting Cu<sup>I</sup> compounds.
Gernert, Markus; Balles-Wolf, Lukas; Kerner, Florian; M Uuml Ller, Ulrich; Schmiedel, Alexander; Holzapfel, Marco; Marian, Christel M.; Pflaum, Jens; Lambert, Christoph; Steffen, Andreas; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c02234

data_4134859
_publ_section_title
;
 Cyclic (amino)(aryl)carbenes (CAArCs) enter the field of chromophore
 ligands - Expanded \p system leads to unusually deep red emitting
 Cu<sup>I</sup> compounds.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02234
_journal_year                    2020
_chemical_formula_moiety         'C32 H31 Br Cu N'
_chemical_formula_sum            'C32 H31 Br Cu N'
_chemical_formula_weight         573.03
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_length_b                   10.704(6)
_cell_length_c                   12.752(7)
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_cell_measurement_theta_min      2.16
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -15
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_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5056
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0483P)^2^+1.2489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3907
_reflns_number_total             5056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02234_si_002.cif
_cod_data_source_block           test_a
_cod_original_cell_volume        1285.0(14)
_cod_database_code               4134859
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.582
_shelx_estimated_absorpt_t_max   0.731
_shelx_res_checksum              84261
_shelx_hkl_checksum              89884