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_7114611
_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         'C49 H54 B Cu N4'
_chemical_formula_sum            'C49 H54 B Cu N4'
_chemical_formula_weight         773.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 105.3710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4316(4)
_cell_length_b                   20.5365(8)
_cell_length_c                   18.7320(7)
_cell_measurement_temperature    100.(2)
_cell_volume                     4240.3(3)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL97 XS (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0256
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101321
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.460
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         12842
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0460P)^2^+1.7572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                11404
_reflns_number_total             12842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc02037e2.cif
_cod_data_source_block           I
_cod_database_code               7114611