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_4134855
_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         'C37 H36 Cu N'
_chemical_formula_sum            'C37 H36 Cu N'
_chemical_formula_weight         558.21
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   16.931(3)
_cell_length_c                   22.655(3)
_cell_measurement_reflns_used    9304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.27
_cell_volume                     5663(2)
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_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
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_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            155915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
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_diffrn_reflns_theta_min         2.039
_diffrn_source                   'rotating-anode (Nonius FR-591)'
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_exptl_absorpt_correction_T_min  0.7000
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_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            red
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_exptl_crystal_size_min          0.358
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         10317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+2.5520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8702
_reflns_number_total             10317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02234_si_006.cif
_cod_data_source_block           lbw050_a
_cod_original_cell_volume        5664(2)
_cod_database_code               4134855
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              25523
_shelx_hkl_checksum              39130