Synthesis, structural characterisation and anti-proliferative activity of NHC gold amino acid and peptide conjugates
Lemke, Jessica; Pinto, Antonio; Niehoff, Philip; Vasylyeva, Vera; Metzler-Nolte, Nils; Dalton Transactions  (2009) 7063–; doi:10.1039/b906140a

data_7002030
_publ_section_title
;
 Synthesis, structural characterisation and anti-proliferative activity
 of NHC gold amino acid and peptide conjugates
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7063
_journal_paper_doi               10.1039/b906140a
_journal_year                    2009
_chemical_formula_sum            'C17 H16 Au Br3 N2'
_chemical_formula_weight         685.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.488(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6826(5)
_cell_length_b                   12.2416(4)
_cell_length_c                   20.3950(8)
_cell_measurement_temperature    193(2)
_cell_volume                     2416.61(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14411
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    11.048
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                2497
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906140a.txt
_cod_data_source_block           jl391
_cod_database_code               7002030