A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O
Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S205252062100754X

data_2108860
_publ_section_title
;
 A new guaninate hydrate K^+^&#x00B7;C~5~H~4~N~5~O^{-^}&#x00B7;H~2~O:
 crystal structure from 100 to 300K in a comparison with
 2Na^+^&#x00B7;C~5~H~3~N~5~O^2{-^}&#x00B7;7H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252062100754X
_journal_volume                  77
_journal_year                    2021
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 129.689(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.575(3)
_cell_length_b                   3.86969(17)
_cell_length_c                   28.723(2)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      29.0050
_cell_measurement_theta_min      2.8420
_cell_volume                     3128.3(7)
_computing_cell_refinement
'CrysAlisPro (Rigaku Oxford Diffraction,2018)'
_computing_data_collection
'CrysAlisPro (Rigaku Oxford Diffraction,2018)'
_computing_data_reduction
'CrysAlisPro (Rigaku Oxford Diffraction,2018)'
_computing_molecular_graphics
'Mercury (Macrae et al., 2020), Vesta(Momma,2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.515
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2793
_reflns_number_total             4166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5085sup1.cif
_cod_data_source_block           250K
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__atom_sites_solution_primary' was replaced with
'_atom_sites_solution_primary'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
;
_cod_original_cell_volume        3128.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108860
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.874
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              54644
_shelx_hkl_checksum              84969
_cod_database_fobs_code 2108860