Mononuclear gold(iii) complexes with l-histidine-containing dipeptides: tuning the structural and biological properties by variation of the N-terminal amino acid and counter anion.
Warżajtis, Beata; Glišić, Biljana Đ; Savić, Nada D; Pavic, Aleksandar; Vojnovic, Sandra; Veselinović, Aleksandar; Nikodinovic-Runic, Jasmina; Rychlewska, Urszula; Djuran, Miloš I; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2594–2608; doi:10.1039/c6dt04862e

data_7041711
_publ_section_title
;
 Mononuclear gold(iii) complexes with l-histidine-containing dipeptides:
 tuning the structural and biological properties by variation of the
 N-terminal amino acid and counter anion.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2594
_journal_page_last               2608
_journal_paper_doi               10.1039/c6dt04862e
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C11 H17 Au Cl N4 O3, Cl, 2(H2 O)'
_chemical_formula_sum            'C11 H21 Au Cl2 N4 O5'
_chemical_formula_weight         557.18
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-19 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                68.927(6)
_cell_angle_beta                 79.453(5)
_cell_angle_gamma                88.221(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9310(4)
_cell_length_b                   11.7421(7)
_cell_length_c                   12.5963(8)
_cell_measurement_reflns_used    10199
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9080
_cell_measurement_theta_min      3.4470
_cell_volume                     939.75(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21633
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.989
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.138
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;   
CrysAlisPro (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897,
Agilent Technologies, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 2937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.1049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6230
_reflns_number_total             6620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04862e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'__audit_creation_method' tag replaced with '_audit_creation_method'
tag.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041711--7041714.cif.
;
_cod_database_code               7041711
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.418
_shelx_res_checksum              65863