Dinuclear gold(I) complexes with N-phosphanyl, N-heterocyclic carbene ligands: synthetic strategies, luminescence properties and anticancer activity
Trevisan, Gianmarco; Vitali, Valentina; Tubaro, Cristina; Graiff, Claudia; Marchenko, Anatolyi; Koidan, Georgyi; Hurieva, Anastasiya; Kostyuk, Aleksandr; Mauceri, Matteo; Rizzolio, Flavio; Accorsi, Gianluca; Biffis, Andrea; Dalton Transactions  (2021) –; doi:10.1039/D1DT02444B

data_7708193
_publ_section_title
;
 Dinuclear gold(I) complexes with N-phosphanyl, N-heterocyclic carbene
 ligands: synthetic strategies, luminescence properties and anticancer
 activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02444B
_journal_year                    2021
_chemical_formula_sum            'C34 H46.5 Au2 Cl F3 N4.5 O3 P S'
_chemical_formula_weight         1115.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.804(3)
_cell_angle_beta                 103.208(4)
_cell_angle_gamma                90.001(4)
_cell_formula_units_Z            2
_cell_length_a                   11.823(3)
_cell_length_b                   14.089(4)
_cell_length_c                   14.374(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     2185.3(10)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.636
_diffrn_reflns_theta_min         1.542
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.899
_exptl_absorpt_correction_T_max  0.745665
_exptl_absorpt_correction_T_min  0.230718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         8.788
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         13171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.231
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8771
_reflns_number_total             13171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02444b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2185.4(11)
_cod_original_formula_sum        'C34 H46.50 Au2 Cl F3 N4.50 O3 P S'
_cod_database_code               7708193
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92162
_shelx_hkl_checksum              46816