Synthesis, crystal structures, and in vitro anticancer properties of new N‒heterocyclic carbene (NHC) silver(I)‒ and gold(I)/(III)‒complexes: A rare example of silver(I)‒NHC complex involved in redox transmetallation
Haque, Rosenani A.; Ghdhayeb, Mohammed Z.; Budagumpi, Srinivasa; Khadeer Ahamed, Mohamed B.; Abdul Majid, Amin Malik Shah; RSC Adv.  (2016) –; doi:10.1039/C6RA09788J

data_7225534
_publ_section_title
;
 Synthesis, crystal structures, and in vitro anticancer properties of new
 N--heterocyclic carbene (NHC) silver(I)-- and gold(I)/(III)--complexes: A
 rare example of silver(I)--NHC complex involved in redox transmetallation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09788J
_journal_year                    2016
_chemical_formula_moiety         'C22 H28 Au N4, 2(H2 O), Cl'
_chemical_formula_sum            'C22 H32 Au Cl N4 O2'
_chemical_formula_weight         616.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-02 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.730(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5995(8)
_cell_length_b                   19.115(2)
_cell_length_c                   15.8809(18)
_cell_measurement_reflns_used    6636
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.58
_cell_volume                     2295.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2009)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            6583
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.551
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.1154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.630
_refine_diff_density_min         -3.834
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+63.5360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                5215
_reflns_number_total             6583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09788j2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2295.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7225534