Synthesis and biological evaluation of <i>N</i>-heterocyclic carbene-silver(I) acetate complexes derived from 4,5-ditolyl-imidazole
Frauke Hackenberg; Grainne Lally; Helge Müller-Bunz; Francesca Paradisi; Daniela Quaglia; Wojciech Streciwilk; Matthias Tacke; Inorganica Chimica Acta 395 (2013) 135–144; doi:10.1016/j.ica.2012.10.029

data_1512880
_publ_section_title
;
 Synthesis and biological evaluation of <i>N</i>-heterocyclic
 carbene-silver(I) acetate complexes derived from 4,5-ditolyl-imidazole
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              135
_journal_page_last               144
_journal_paper_doi               10.1016/j.ica.2012.10.029
_journal_volume                  395
_journal_year                    2013
_chemical_formula_moiety         'C35 H29 Ag N4 O2'
_chemical_formula_sum            'C35 H29 Ag N4 O2'
_chemical_formula_weight         645.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.668(2)
_cell_angle_beta                 89.978(1)
_cell_angle_gamma                89.995(1)
_cell_formula_units_Z            4
_cell_length_a                   7.8609(1)
_cell_length_b                   16.5810(3)
_cell_length_c                   23.7243(4)
_cell_measurement_reflns_used    25267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3478
_cell_measurement_theta_min      2.9835
_cell_volume                     3092.21(9)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52284
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2042
_exptl_crystal_size_mid          0.1250
_exptl_crystal_size_min          0.0356
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         12634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.4681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                11921
_reflns_number_total             12634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2013-395-135-144-2.cif
_cod_data_source_block           tac148(2e)
_cod_database_code               1512880