Control of emission colour with N-heterocyclic carbene (NHC) ligands in phosphorescent three-coordinate Cu(I) complexes
Valentina A. Krylova; Peter I. Djurovich; Brian L. Conley; Ralf Haiges; Matthew T. Whited; Travis J. Williams; Mark E. Thompson; Chem.Commun. 50 (2014) 7176–; doi:10.1039/C4CC02037E

data_7114612
_publ_section_title
;
 Control of emission colour with N-heterocyclic carbene (NHC) ligands in
 phosphorescent three-coordinate Cu(I) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              7176
_journal_paper_doi               10.1039/C4CC02037E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C35 H36 B Cu N4'
_chemical_formula_sum            'C35 H36 B Cu N4'
_chemical_formula_weight         587.03
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                95.8960(10)
_cell_angle_beta                 102.6010(10)
_cell_angle_gamma                102.6940(10)
_cell_formula_units_Z            4
_cell_length_a                   11.5950(5)
_cell_length_b                   11.6113(5)
_cell_length_c                   24.2450(10)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5348
_cell_measurement_theta_min      2.2105
_cell_volume                     3068.5(2)
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.10.0.0'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         1.743
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         18417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0420P)^2^+0.7503P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12834
_reflns_number_total             18417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc02037e2.cif
_cod_data_source_block           mo_Valentina120912_0m
_cod_database_code               7114612
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.884
_shelxl_version_number           2012-6
_shelx_res_checksum              91258