Rational Design of Gold(I)-NHC Complexes as Anticancer Agents: Induction of Necroptosis and Paraptosis in Lung Adenocarcinoma
Dewan, Sayari; Sonker, Himanshu; Chaudhary, Kajal; Singh, Ritika Gautam; RSC Medicinal Chemistry  (2025) –; doi:10.1039/D5MD00290G

data_7250567
_publ_section_title
;
 Rational Design of Gold(I)-NHC Complexes as Anticancer Agents: Induction
 of Necroptosis and Paraptosis in Lung Adenocarcinoma
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D5MD00290G
_journal_year                    2025
_chemical_formula_moiety         'C47 H40 Au Cl N2'
_chemical_formula_sum            'C47 H40 Au Cl N2'
_chemical_formula_weight         865.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-02-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-19 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2277(5)
_cell_length_b                   19.7090(5)
_cell_length_c                   20.7662(6)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.23
_cell_volume                     7460.3(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            123513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.961
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4975
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.6672.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+11.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7518
_reflns_number_total             9285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5md00290g1.cif
_cod_data_source_block           AuL2_o_a
_cod_database_code               7250567
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.687
_shelx_estimated_absorpt_t_min   0.601
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C18(H18), C31(H31)
1.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C44(H44A,H44B), C46(H46A,H46B)
1.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16), C2(H2), C7(H7), C14(H14), C10(H10), C33(H33), C8(H8),
 C37(H37), C5(H5), C39(H39), C9(H9), C36(H36), C30(H30), C40(H40), C34(H34),
 C24(H24), C43(H43), C35(H35), C26(H26), C41(H41), C20(H20), C22(H22), C23(H23),
  C28(H28), C21(H21), C42(H42), C29(H29), C27(H27)
1.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
;
_shelx_res_checksum              67178
_shelx_hkl_checksum              16229
_olex2_submission_special_instructions 'No special instructions were received'