Novel Ruthenium(II) and Gold(I) NHC Complexes: Synthesis, Characterization, and Evaluation of Their Anticancer Properties
Hackenberg, Frauke; Müller-Bunz, Helge; Smith, Raymond; Streciwilk, Wojciech; Zhu, Xiangming; Tacke, Matthias; Organometallics 32 (2013) 5551–; doi:10.1021/om400819p

data_4081689
_publ_section_title
;
 Novel Ruthenium(II) and Gold(I) NHC Complexes: Synthesis,
 Characterization, and Evaluation of Their Anticancer Properties
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5551
_journal_paper_doi               10.1021/om400819p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '2 (C37 H40 Au Cl N2 O2), C H Cl3'
_chemical_formula_sum            'C75 H81 Au2 Cl5 N4 O4'
_chemical_formula_weight         1673.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.969(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1988(2)
_cell_length_b                   20.6671(3)
_cell_length_c                   17.4530(4)
_cell_measurement_reflns_used    10414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7610
_cell_measurement_theta_min      3.4950
_cell_volume                     3883.56(13)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18716
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.2905
_exptl_crystal_size_mid          0.2268
_exptl_crystal_size_min          0.1242
_platon_squeeze_details
; 
 PLATON: A.L. Spek, J. Appl. Cryst. 36 (2003), 7-13 
 PLATON version from 27.07.2012 
;
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+2.9403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                4511
_reflns_number_total             4850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om400819p_si_001.cif
_cod_data_source_block           tac157sqz
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4081689