Syntheses and crystal structures of new aurate salts of adenine or guanine nucleobases
Savchenkov, Anton; Demina, Ludmila; Safonov, Alexey; Grigoriev, Mikhail; Solovov, Roman; Abkhalimov, Evgeny; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229619016656

data_2021957
_publ_section_title
;
 Syntheses and crystal structures of new aurate salts of adenine or
 guanine nucleobases
;
_journal_coeditor_code           JX3049
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619016656
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C5 H6 N5 O) [Au Cl4], 0.5H2 O'
_chemical_formula_moiety         'C5 H6 N5 O +, Au Cl4 -, 0.5H2 O'
_chemical_formula_sum            'C5 H7 Au Cl4 N5 O1.5'
_chemical_formula_weight         499.92
_chemical_name_systematic
;
2-Amino-6-oxo-6,7-dihydro-1<i>H</i>-purin-9-ium
tetrachloridogold(III) hemihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                84.918(2)
_cell_angle_beta                 84.475(2)
_cell_angle_gamma                85.6490(10)
_cell_formula_units_Z            4
_cell_length_a                   8.1408(2)
_cell_length_b                   11.9063(4)
_cell_length_c                   12.4678(4)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.30
_cell_measurement_theta_min      2.88
_cell_volume                     1195.35(6)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2020) and
<i>VESTA 3</i> (Momma & Izumi, 2011).
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39106
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.000
_diffrn_reflns_theta_min         4.128
_exptl_absorpt_coefficient_mu    13.191
_exptl_absorpt_correction_T_max  0.178
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_description       fragment
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.358
_refine_diff_density_min         -3.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         10495
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.1971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                9184
_reflns_number_total             10495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3049sup1.cif
_cod_data_source_block           HGuAu
_cod_original_cell_volume        1195.36(6)
_cod_original_formula_sum        'C5 H7 Au Cl4 N5 O1.50'
_cod_database_code               2021957
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.178
_shelx_hkl_checksum              28345
_shelx_res_checksum              51829
_cod_database_fobs_code 2021957