Synthesis and cytotoxic characteristics displayed by a series of Ag(i)-, Au(i)- and Au(iii)-complexes supported by a common N-heterocyclic carbene
Jhulki, Lalmohan; Dutta, Parul; Santra, Manas Kumar; Cardoso, Marlon H.; Oshiro, Karen G. N.; Franco, Octávio L.; Bertolasi, Valerio; Isab, Anvarhusein A.; Bielawski, Christopher W.; Dinda, Joydev; New Journal of Chemistry 42 (2018) 13948–; doi:10.1039/C8NJ02008F

data_7057569
_publ_section_title
;
 Synthesis and cytotoxic characteristics displayed by a series of Ag(i)-,
 Au(i)- and Au(iii)-complexes supported by a common N-heterocyclic carbene
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13948
_journal_paper_doi               10.1039/C8NJ02008F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C14 H12 Au Cl3 N2'
_chemical_formula_sum            'C14 H12 Au Cl3 N2'
_chemical_formula_weight         511.57
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_update_record
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8190(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1038(4)
_cell_length_b                   12.5836(3)
_cell_length_c                   15.5456(4)
_cell_measurement_reflns_used    25039
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.25
_cell_volume                     3139.08(13)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans 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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25039
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    9.873
_exptl_absorpt_correction_T_max  0.157
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.271
_refine_diff_density_min         -3.373
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0451P)^2^+17.5796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                3906
_reflns_number_total             4560
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c8nj02008f2.cif
_cod_data_source_block           Au(III)-NHC-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057568--7057570.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7057569