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_4127732
_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_moiety         'C45 H27 F6 N4 O2 Rh'
_chemical_formula_sum            'C45 H27 F6 N4 O2 Rh'
_chemical_formula_weight         872.61
_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-2014/7
_cell_angle_alpha                66.3865(12)
_cell_angle_beta                 67.2318(13)
_cell_angle_gamma                63.2273(12)
_cell_formula_units_Z            2
_cell_length_a                   12.4460(6)
_cell_length_b                   13.6369(6)
_cell_length_c                   13.8155(7)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.20
_cell_volume                     1856.02(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60043
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.714
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.0467
_exptl_absorpt_correction_T_min  0.0248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Bruker APEX2
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0521P)^2^+1.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7957
_reflns_number_total             8498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06308_si_003.cif
_cod_data_source_block           Rh-dpqx2-6Facac
_cod_database_code               4127732
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              39573
_shelx_hkl_checksum              23908