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_4135381
_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_formula_moiety         'C35 H38 N2 O2, C14 H18 N2 O, Au 1+, Cl 1-'
_chemical_formula_sum            'C49 H56 Au Cl N4 O3'
_chemical_formula_weight         981.39
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.504(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7196(12)
_cell_length_b                   19.7733(8)
_cell_length_c                   19.8993(12)
_cell_measurement_reflns_used    37082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.13
_cell_volume                     4602.7(6)
_computing_cell_refinement
'CrysAlisPro V 1.171.38.46, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.38.46, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.38.46, Agilent Technologies'
_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
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83058
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.661
_diffrn_reflns_theta_min         3.154
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    6.882
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   'Gaussian and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.229
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0628P)^2^+1.7604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7637
_reflns_number_total             8438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c09753_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4135381
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.446
_shelx_estimated_absorpt_t_max   0.752
_shelx_res_checksum              60275
_shelx_hkl_checksum              71892