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_1514861
_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_formula_sum            'C39 H34 Ag2 Cl4 N4'
_chemical_formula_weight         916.24
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2010(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.70626(17)
_cell_length_b                   10.58915(16)
_cell_length_c                   28.8363(4)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      29.2749
_cell_measurement_theta_min      3.2105
_cell_volume                     3564.92(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
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details
;
1 omega -85.00 6.00 1.0000 107.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 -180.0000 91
2 omega -89.00 27.00 1.0000 107.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 0.0000 30.0000 116
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.054901
_diffrn_orient_matrix_UB_12      0.0134363
_diffrn_orient_matrix_UB_13      -0.0076636
_diffrn_orient_matrix_UB_21      -0.0127024
_diffrn_orient_matrix_UB_22      -0.037809
_diffrn_orient_matrix_UB_23      -0.0200281
_diffrn_orient_matrix_UB_31      -0.022691
_diffrn_orient_matrix_UB_32      0.0536434
_diffrn_orient_matrix_UB_33      -0.0121852
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14721
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9555
_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    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+8.5855P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                6874
_reflns_number_total             8184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3mt20260g.txt
_cod_data_source_block           FMANCARBAG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3564.93(9)
_cod_database_code               1514861