Rationally Designed Redox-Active Au(I) N-Heterocyclic Carbene: An Immunogenic Cell Death Inducer.
Sen, Sajal; Hufnagel, Stephanie; Maier, Esther Y.; Aguilar, Isaiah; Selvakumar, Jayaraman; DeVore, Jennie E.; Lynch, Vincent M.; Arumugam, Kuppuswamy; Cui, Zhengrong; Sessler, Jonathan L.; Arambula, Jonathan F.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c09753

data_4135380
_publ_section_title
;
 Rationally Designed Redox-Active Au(I) N-Heterocyclic Carbene: An
 Immunogenic Cell Death Inducer.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c09753
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H38 N2 O2, Au 1+, C3 H5 O 1-'
_chemical_formula_sum            'C38 H43 Au N2 O3'
_chemical_formula_weight         772.71
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.279(2)
_cell_length_b                   12.9540(12)
_cell_length_c                   12.0149(11)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.47
_cell_volume                     3311.9(5)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51513
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_min         2.312
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    4.481
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 2930 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0291P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                7162
_reflns_number_total             8893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c09753_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4135380
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.311
_shelx_estimated_absorpt_t_max   0.678
_shelx_res_checksum              7055
_shelx_hkl_checksum              22686