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_4134767
_publ_section_title
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 Excited State Turn-On of Aurophilicity and Tunability of Relativistic
 Effects in a Series of Digold Triazolates Synthesized via iClick.
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_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01624
_journal_year                    2020
_chemical_formula_sum            'C25.5 H22 Au Cl3 N3 P S'
_chemical_formula_weight         736.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2019-09-19 # Formatted by publCIF 
  
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_cell_angle_alpha                90
_cell_angle_beta                 111.0532(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4013(5)
_cell_length_b                   22.8626(8)
_cell_length_c                   17.4326(5)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.88
_cell_measurement_theta_min      2.18
_cell_volume                     5356.6(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            188156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.291
_diffrn_reflns_theta_min         1.815
_diffrn_source                   'I\mS microsource 3.0'
_exptl_absorpt_coefficient_mu    5.950
_exptl_absorpt_correction_T_max  0.8588
_exptl_absorpt_correction_T_min  0.5166
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3--8.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       needle
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   0.3402
_exptl_transmission_factor_min   0.2516
_refine_diff_density_max         5.391
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         19408
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+26.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16243
_reflns_number_total             19408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01624_si_004.cif
_cod_data_source_block           shen5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25.50 H22 Au Cl3 N3 P S'
_cod_database_code               4134767
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.810
_shelx_res_checksum              9691
_shelx_hkl_checksum              81790
_publcif_funding_html
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