Influence of wing-tip substituents and reaction conditions on the structure, properties and cytotoxicity of Ag(i)- and Au(i)-bis(NHC) complexes.
Rieb, Julia; Dominelli, Bruno; Mayer, David; Jandl, Christian; Drechsel, Jonas; Heydenreuter, Wolfgang; Sieber, Stephan A.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2722–2735; doi:10.1039/c6dt04559f

data_7041809
_publ_section_title
;
 Influence of wing-tip substituents and reaction conditions on the
 structure, properties and cytotoxicity of Ag(i)- and Au(i)-bis(NHC)
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2722
_journal_page_last               2735
_journal_paper_doi               10.1039/c6dt04559f
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H60 Au2 N8 O2, 2(F6 P), 3(C4 H8 O)'
_chemical_formula_sum            'C64 H84 Au2 F12 N8 O5 P2'
_chemical_formula_weight         1729.28
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3979(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7112(7)
_cell_length_b                   22.4182(11)
_cell_length_c                   13.1902(7)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.0690
_cell_measurement_theta_min      2.4274
_cell_volume                     3605.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            149399
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.181
_platon_squeeze_details
;
The unit cell contains 2 additional disordered molecules of tetrahydrofuran 
which were treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.609(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14749
_refine_ls_number_restraints     550
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0086P)^2^+4.0715P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                14222
_reflns_number_total             14749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt04559f2.cif
_cod_data_source_block           Au2_LMes_2_PF6_2
_cod_depositor_comments
'Adding full bibliography for 7041805--7041812.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7041809
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              16805
_shelx_fab_checksum              52764