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_2021956
_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 H7 N5) [Au Cl4] Cl, H2 O1'
_chemical_formula_moiety         'C5 H7 N5 2+, Au Cl4 -, Cl -, H2 O1'
_chemical_formula_sum            'C5 H9 Au Cl5 N5 O'
_chemical_formula_weight         529.39
_chemical_name_systematic
;
6-Amino-7<i>H</i>-purine-1,9-diium
tetrachloridogold(III) chloride monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7712(10)
_cell_length_b                   13.0392(8)
_cell_length_c                   13.0556(8)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      3.12
_cell_volume                     2684.8(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.996
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60700
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         4.180
_exptl_absorpt_coefficient_mu    11.944
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.736
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.369(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0195
_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^)+5.3033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                7427
_reflns_number_total             7787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3049sup1.cif
_cod_data_source_block           Ad
_cod_database_code               2021956
_shelx_estimated_absorpt_t_min   0.124
_shelx_estimated_absorpt_t_max   0.199
_shelx_hkl_checksum              40031
_shelx_res_checksum              23409
_cod_database_fobs_code 2021956