Fluorescent silver(I) and gold(I)-N-heterocyclic carbene complexes with cytotoxic properties: mechanistic insights.
Citta, Anna; Schuh, Esther; Mohr, Fabian; Folda, Alessandra; Massimino, Maria Lina; Bindoli, Alberto; Casini, Angela; Rigobello, Maria Pia; Metallomics : integrated biometal science 5 (2013) 1006–1015; doi:10.1039/c3mt20260g

data_1514860
_publ_section_title
;
 Fluorescent silver(I) and gold(I)-N-heterocyclic carbene complexes with
 cytotoxic properties: mechanistic insights.
;
_journal_issue                   8
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              1006
_journal_page_last               1015
_journal_paper_doi               10.1039/c3mt20260g
_journal_volume                  5
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H16 Au Cl N2'
_chemical_formula_sum            'C19 H16 Au Cl N2'
_chemical_formula_weight         504.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Oct 06 15:26:26 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8493(4)
_cell_length_b                   6.2192(2)
_cell_length_c                   20.5103(6)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.1629
_cell_measurement_theta_min      2.9735
_cell_volume                     1639.03(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
1 omega -71.00 -40.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 179.0000 90.0000 31
2 omega -61.00 1.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 60.0000 62
3 omega -63.00 -22.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 0.0000 41
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0326045000
_diffrn_orient_matrix_UB_12      -0.0750583000
_diffrn_orient_matrix_UB_13      0.0161251000
_diffrn_orient_matrix_UB_21      0.0444862000
_diffrn_orient_matrix_UB_22      -0.0588378000
_diffrn_orient_matrix_UB_23      0.0100376000
_diffrn_orient_matrix_UB_31      0.0027921000
_diffrn_orient_matrix_UB_32      0.0623546000
_diffrn_orient_matrix_UB_33      0.0289189000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4437
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.1629
_diffrn_reflns_theta_min         2.9735
_exptl_absorpt_coefficient_mu    9.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                1893
_reflns_number_total             2532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3mt20260g.txt
_cod_data_source_block           ES152
_cod_original_cell_volume        1639.02(9)
_cod_database_code               1514860
_chemical_oxdiff_formula         C14H14N2Au1Cl1
_reflns_odcompleteness_completeness 67.26
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     26.32