Synthesis of all-deuterated tris(2-phenylpyridine)iridium for highly stable electrophosphorescence: the "deuterium effect"
Ping Wang; Fei-Fei Wang; Yi Chen; Qiang Niu; Lei Lu; Hong-Ming Wang; Xi-Cun Gao; Bin Wei; Hong-Wei Wu; Xin Cai; De-Chun Zou; Journal of Materials Chemistry C 1 (2013) 4821–4825; doi:10.1039/C3TC30547C

data_7233481
_publ_section_title
;
 Synthesis of all-deuterated tris(2-phenylpyridine)iridium for highly
 stable electrophosphorescence: the "deuterium effect"
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4821
_journal_page_last               4825
_journal_paper_doi               10.1039/C3TC30547C
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C33 H24 Ir N3'
_chemical_formula_weight         654.78
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.504(3)
_cell_length_b                   23.504(3)
_cell_length_c                   9.1114(13)
_cell_measurement_temperature    296(2)
_cell_volume                     5033.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38998
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    45.419
_exptl_crystal_density_diffrn    4.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6279
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.273
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+4.0353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                8849
_reflns_number_total             9354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-4821.cif
_cod_data_source_block           a
_cod_original_cell_volume        5033.3(12)
_cod_original_sg_symbol_H-M      P-4
_cod_database_code               7233481