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_7041806
_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
'C52 H60 Ag2 N8 O2, 2 (F6 P ), C2 H3 N, 0.14(O)'
_chemical_formula_sum            'C54 H63 Ag2 F12 N9 O2.14 P2'
_chemical_formula_weight         1378.02
_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   mixed
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.465(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4267(9)
_cell_length_b                   15.8703(11)
_cell_length_c                   30.676(2)
_cell_measurement_reflns_used    9202
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5089
_cell_measurement_theta_min      2.3303
_cell_volume                     5949.1(7)
_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, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41345
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6263
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         16957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0367P)^2^+1.6641P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                12874
_reflns_number_total             16957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt04559f2.cif
_cod_data_source_block           Ag2_LMes_2_PF6_2
_cod_depositor_comments
'Adding full bibliography for 7041805--7041812.cif.'
_cod_original_cell_volume        5949.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7041806
_shelx_res_checksum              97879