Near-unity thermally activated delayed fluorescence efficiency in three- and four-coordinate Au(i) complexes with diphosphine ligands.
Osawa, Masahisa; Aino, Masa-Aki; Nagakura, Takaki; Hoshino, Mikio; Tanaka, Yuya; Akita, Munetaka; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8229–8239; doi:10.1039/c8dt01097h

data_7702188
_publ_section_title
;
 Near-unity thermally activated delayed fluorescence efficiency in three-
 and four-coordinate Au(i) complexes with diphosphine ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8229
_journal_page_last               8239
_journal_paper_doi               10.1039/c8dt01097h
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C42 H48 Au Cl P2'
_chemical_formula_sum            'C42 H48 Au Cl P2'
_chemical_formula_weight         847.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2ac -2n'
_space_group_name_H-M_alt        'P n 21 a'
_symmetry_Int_Tables_number      33
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-15 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5328(16)
_cell_length_b                   19.5790(15)
_cell_length_c                   9.3602(7)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.39
_cell_volume                     3762.9(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.998
_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  0.0159
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16584
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.984
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.219
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 2268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0119
_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^)]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0294
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.761
_reflns_number_gt                5691
_reflns_number_total             6640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01097h2.cif
_cod_data_source_block           Complex3
_cod_original_sg_symbol_Hall     ' P 2ac -2n'
_cod_database_code               7702188
_shelxl_version_number           2013-2
_shelx_res_checksum              1499