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_7041812
_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_compound_source        'see text'
_chemical_formula_moiety         'C28 H44 Ag2 N8 O2, 2(F6 P), 2(C4 H10 O)'
_chemical_formula_sum            'C36 H64 Ag2 F12 N8 O4 P2'
_chemical_formula_weight         1178.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.035(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2134(11)
_cell_length_b                   23.932(3)
_cell_length_c                   12.3064(14)
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.1385
_cell_measurement_theta_min      2.4798
_cell_volume                     2419.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD 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 APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            82069
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0199P)^2^+2.0000P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                4961
_reflns_number_total             5754
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c6dt04559f2.cif
_cod_data_source_block           Ag2_LiPr_2_PF6_2
_cod_depositor_comments
'Adding full bibliography for 7041805--7041812.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7041812
_shelxl_version_number           2014/6
_shelx_res_checksum              24157