Monocationic gold(III) Gly-L-His and L-Ala-L-His dipeptide complexes: crystal structures arising from solvent free and solvent-containing crystal formation and structural modifications tuned by counter-anions.
Rychlewska, Urszula; Warzajtis, Beata; Glisić, Biljana D; Zivković, Marija D; Rajković, Snezana; Djuran, Milos I.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8906–8913; doi:10.1039/c0dt00163e

data_7026059
_publ_section_title
;
 Monocationic gold(III) Gly-L-His and L-Ala-L-His dipeptide complexes:
 crystal structures arising from solvent free and solvent-containing
 crystal formation and structural modifications tuned by counter-anions.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8906
_journal_page_last               8913
_journal_paper_doi               10.1039/c0dt00163e
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C9 H18 Au Cl N5 O8.5'
_chemical_formula_weight         564.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0271(6)
_cell_length_b                   7.0547(2)
_cell_length_c                   13.5470(4)
_cell_measurement_reflns_used    10926
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3773
_cell_measurement_theta_min      2.7086
_cell_volume                     1722.85(9)
_computing_cell_refinement
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_data_collection
;
Oxford Diffraction (2009) CrysAlis CCD
;
_computing_data_reduction
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_molecular_graphics
;
Simens Analytical X-Ray Instruments (1989),
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24860
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.71
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystAlis Red (Clark & Reid,
1995; Oxford Diffraction,2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                2502
_reflns_number_total             3048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00163e.txt
_cod_data_source_block           ah79
_cod_original_formula_sum        'C9 H18 Au Cl N5 O8.50'
_cod_database_code               7026059