Ligand Mediated Luminescence Enhancement in Cyclometalated Rhodium(III) Complexes and Their Applications in Efficient Organic Light-Emitting Devices.
Wei, Fangfang; Lai, Shiu-Lun; Zhao, Shunan; Ng, Maggie; Chan, Mei-Yee; Yam, Vivian Wing-Wah; Wong, Keith Man-Chung; Journal of the American Chemical Society 141 (2019) 12863–12871; doi:10.1021/jacs.9b06308

data_4127730
_publ_section_title
;
 Ligand Mediated Luminescence Enhancement in Cyclometalated Rhodium(III)
 Complexes and Their Applications in Efficient Organic Light-Emitting
 Devices.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12863
_journal_page_last               12871
_journal_paper_doi               10.1021/jacs.9b06308
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C93 H78 N8 O7 Rh2'
_chemical_formula_weight         1625.45
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.064(2)
_cell_angle_beta                 99.352(2)
_cell_angle_gamma                97.402(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5171(12)
_cell_length_b                   15.355(2)
_cell_length_c                   15.872(2)
_cell_measurement_reflns_used    5002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2707
_cell_measurement_theta_min      2.4573
_cell_volume                     1982.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13894
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+1.5045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                5851
_reflns_number_total             6951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b06308_si_002.cif
_cod_data_source_block           Rh-(dpqx)2-acac
_cod_database_code               4127730