Structure-based design to explore the anticancer efficacy of organometallic Pt(ii)- and Au(iii)-N-heterocyclic carbene (NHC) complexes
Das, Pooja; Roy, Sraddhya; Das, Chaitali; Biswas, Raju; Chaterjee, Nabanita; Dinda, Joydev; New Journal of Chemistry 48 (2024) 16189–16201; doi:10.1039/D4NJ02853H

data_7063417
_publ_section_title
;
 Structure-based design to explore the anticancer efficacy of
 organometallic Pt(ii)- and Au(iii)-N-heterocyclic carbene (NHC) complexes
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16189
_journal_page_last               16201
_journal_paper_doi               10.1039/D4NJ02853H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C14 H13 Au Cl2 N3, Au Cl4'
_chemical_formula_sum            'C14 H13 Au2 Cl6 N3'
_chemical_formula_weight         829.91
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.6220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5971(5)
_cell_length_b                   7.7989(2)
_cell_length_c                   15.1023(4)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.87
_cell_volume                     2037.09(10)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24453
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.865
_exptl_absorpt_coefficient_mu    15.178
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1405 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.4513.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light white'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0183P)^2^+10.4721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3999
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02853h2.cif
_cod_data_source_block           aap_0m
_cod_depositor_comments          'Adding full bibliography for 7063417.cif.'
_cod_database_code               7063417
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.286
_shelx_estimated_absorpt_t_min   0.243
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C13(H13), C5(H5), C12(H12), C4(H4), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              69686
_shelx_hkl_checksum              1415
_olex2_submission_special_instructions 'No special instructions were received'