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_4134768
_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_absolute_configuration ad
_chemical_formula_sum            'C43.5 H36 Au2 Cl3 N3 P2 S'
_chemical_formula_weight         1195.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-19 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4021(16)
_cell_length_b                   22.787(2)
_cell_length_c                   11.8185(10)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4686.5(7)
_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, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55101
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'I\mS microsource 3.0'
_exptl_absorpt_coefficient_mu    6.569
_exptl_absorpt_correction_T_max  0.2907
_exptl_absorpt_correction_T_min  0.2004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3--8.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       needle
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.4311
_exptl_transmission_factor_min   0.3143
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
; 
 Flack x determined using 4243 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.020(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11561
_refine_ls_number_restraints     391
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0505P)^2^+1.5519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                10035
_reflns_number_total             11561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01624_si_003.cif
_cod_data_source_block           shen4
_cod_original_cell_volume        4686.6(8)
_cod_original_formula_sum        'C43.50 H36 Au2 Cl3 N3 P2 S'
_cod_database_code               4134768
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10576
_shelx_hkl_checksum              71940
_publcif_funding_html
;
;