A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K<sup>+</sup>·C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>·H<sub>2</sub>O.
Gaydamaka, Anna A.; Rashchenko, Sergey V.; Semerikova, Anna I.; Smirnova, Ekaterina S.; Ivanova, Anna G.; Arkhipov, Sergey G.; Zakharov, Boris A.; Bogdanov, Nikita E.; Boldyreva, Elena V.; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623008740

data_2312342
_publ_section_title
;
 A high-pressure single-crystal X-ray diffraction study of potassium
 guaninate hydrate,
 K<sup>+</sup>&#xb7;C<sub>5</sub>H<sub>4</sub>N<sub>5</sub>O<sup>-</sup>&#xb7;H<sub>2</sub>O.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623008740
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'C10 H12 K2 N10 O4'
_chemical_formula_sum            'C10 H12 K2 N10 O4'
_chemical_formula_weight         414.50
_chemical_name_common
potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate
_chemical_name_systematic
potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 127.2(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.29(13)
_cell_length_b                   3.3723(4)
_cell_length_c                   27.84(6)
_cell_measurement_reflns_used    583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.4830
_cell_measurement_theta_min      2.3830
_cell_volume                     2639(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
'Mercury (Macrae et al., 2020), Vesta(Momma,2011)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'flat panel'
_diffrn_detector_area_resol_mean 5
_diffrn_measured_fraction_theta_full 0.320
_diffrn_measured_fraction_theta_max 0.328
_diffrn_measurement_device       'omega diffractometer'
_diffrn_measurement_device_type  'PETRAIII beamline P02.2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29160
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.320
_diffrn_reflns_Laue_measured_fraction_max 0.328
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2062
_diffrn_reflns_point_group_measured_fraction_full 0.320
_diffrn_reflns_point_group_measured_fraction_max 0.328
_diffrn_reflns_theta_full        10.076
_diffrn_reflns_theta_max         10.541
_diffrn_reflns_theta_min         2.401
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         899
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3228
_refine_ls_wR_factor_ref         0.3524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                672
_reflns_number_total             899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5102sup1.cif
_cod_data_source_block           4.9GPa_SR
_cod_original_cell_volume        2639(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312342
_shelx_shelxl_version_number     2019/2
_oxdiff_exptl_absorpt_empirical_full_min 0.611
_oxdiff_exptl_absorpt_empirical_full_max 11.559
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              24316
_shelx_hkl_checksum              90594
_cod_database_fobs_code 2312342