Excited State Turn-On of Aurophilicity and Tunability of Relativistic Effects in a Series of Digold Triazolates Synthesized via iClick.
Zeman, Charles J.; Shen, Yu-Hsuan; Heller, Jessica; Abboud, Khalil A.; Schanze, Kirk S.; Veige, Adam S.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01624

data_4134771
_publ_section_title
;
 Excited State Turn-On of Aurophilicity and Tunability of Relativistic
 Effects in a Series of Digold Triazolates Synthesized via iClick.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01624
_journal_year                    2020
_chemical_formula_sum            'C46 H35 Au2 N3 P2 S2'
_chemical_formula_weight         1149.76
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-09 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 100.260(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5803(14)
_cell_length_b                   13.1347(14)
_cell_length_c                   25.578(3)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4158.9(8)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Acta Cryst. C71, 3-8'
_computing_structure_refinement  'SHELXL2014/7, Acta Cryst. C71, 3-8'
_computing_structure_solution    'SHELXL2014/7, Acta Cryst. C71, 3-8'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            127998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.958
_diffrn_source                   'I\mS microsource 3.0'
_exptl_absorpt_coefficient_mu    7.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   0.2679
_exptl_transmission_factor_min   0.1717
_refine_diff_density_max         6.033
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9551
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0590P)^2^+86.4392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8312
_reflns_number_total             9551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01624_si_001.cif
_cod_data_source_block           jh1
_cod_original_cell_volume        4158.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134771
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              44520
_shelx_hkl_checksum              82960
_publcif_funding_html
;
;