TrxR inhibition and antiproliferative activities of structurally diverse gold N-heterocyclic carbene complexes
Rubbiani, Riccardo; Schuh, Esther; Meyer, Andreas; Lemke, Jessika; Wimberg, Jan; Metzler-Nolte, Nils; Meyer, Franc; Mohr, Fabian; Ott, Ingo; MedChemComm 4 (2013) 942–; doi:10.1039/c3md00076a

data_7112502
_publ_section_title
;
 TrxR inhibition and antiproliferative activities of structurally diverse
 gold N-heterocyclic carbene complexes
;
_journal_issue                   6
_journal_name_full               MedChemComm
_journal_page_first              942
_journal_paper_doi               10.1039/c3md00076a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C26 H27 Au N2 O S'
_chemical_formula_sum            'C26 H27 Au N2 O S'
_chemical_formula_weight         612.52
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Oct 07 06:04:40 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                88.650(3)
_cell_angle_beta                 87.135(3)
_cell_angle_gamma                75.316(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7700(2)
_cell_length_b                   9.7877(3)
_cell_length_c                   12.2436(5)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.3296
_cell_measurement_theta_min      3.1752
_cell_volume                     1131.08(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details
;
1 omega -6.00 22.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 17.9787 37.0000 -120.0000 28
2 omega -14.00 13.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 17.9787 99.0000 135.0000 27
3 omega -50.00 51.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 77.0000 90.0000 101
4 omega -90.00 -23.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 -30.0000 67
5 omega -47.00 46.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 77.0000 -150.0000 93
6 omega -69.00 10.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -77.0000 -60.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0747252000
_diffrn_orient_matrix_UB_12      -0.0136837000
_diffrn_orient_matrix_UB_13      -0.0070879000
_diffrn_orient_matrix_UB_21      0.0037508000
_diffrn_orient_matrix_UB_22      0.0214276000
_diffrn_orient_matrix_UB_23      0.0544748000
_diffrn_orient_matrix_UB_31      0.0068142000
_diffrn_orient_matrix_UB_32      -0.0704742000
_diffrn_orient_matrix_UB_33      0.0186340000
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9021
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.3296
_diffrn_reflns_theta_min         3.1752
_exptl_absorpt_coefficient_mu    6.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84247
_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_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.864
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0213P)^2^+0.9432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                4802
_reflns_number_total             5206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3md00076a.txt
_cod_data_source_block           es76d
_cod_original_cell_volume        1131.09(6)
_cod_database_code               7112502
_chemical_oxdiff_formula         C26H27N2O1S1Au1
_reflns_odcompleteness_completeness 66.00
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     26.32