Synthesis of New Gold(I) Thiolates Containing Amino Acid Moieties with Potential Biological Interest
Alejandro Gutiérrez; Javier Bernal; M. Dolores Villacampa; Carlos Cativiela; Antonio Laguna; M. Concepción Gimeno; Inorganic Chemistry 52 (2013) 6473–6480; doi:10.1021/ic4003803

data_4335046
_publ_section_title
;
 Synthesis of New Gold(I) Thiolates Containing Amino Acid Moieties with
 Potential Biological Interest
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6473
_journal_page_last               6480
_journal_paper_doi               10.1021/ic4003803
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C27 H24 Au N2 O3 P S'
_chemical_formula_weight         684.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                73.940(2)
_cell_angle_beta                 86.356(3)
_cell_angle_gamma                76.467(3)
_cell_formula_units_Z            4
_cell_length_a                   8.6614(12)
_cell_length_b                   13.3979(19)
_cell_length_c                   23.497(3)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.5
_cell_volume                     2547.5(6)
_computing_cell_refinement       'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21365
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.952
_exptl_absorpt_correction_T_max  0.7166
_exptl_absorpt_correction_T_min  0.1993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Area-Detector Absorption Correction. Bruker-AXS
within SAINT+ package, v. 6.02 (1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.326
_refine_diff_density_min         -2.652
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                7375
_reflns_number_total             9959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4003803_si_002_1.cif
_cod_data_source_block           lol161as(complex1)
_cod_database_code               4335046