Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions
Gaydamaka, Anna A.; Arkhipov, Sergey G.; Zakharov, Boris A.; Seryotkin, Yurii V.; Boldyreva, Elena V.; CrystEngComm 21 (2019) 4484–; doi:10.1039/C9CE00476A

data_7232764
_publ_section_title
;
 Effect of pressure on slit channels in guanine sodium salt hydrate: a
 link to nucleobase intermolecular interactions
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4484
_journal_paper_doi               10.1039/C9CE00476A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21
_chemical_name_common
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_systematic
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-19 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.027(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5398(6)
_cell_length_b                   11.142(5)
_cell_length_c                   10.8026(6)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0120
_cell_measurement_theta_min      1.9590
_cell_volume                     1240.8(6)
_computing_cell_refinement
'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_pressure         2300000
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.419
_diffrn_measured_fraction_theta_max 0.418
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.419
_diffrn_reflns_Laue_measured_fraction_max 0.418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7366
_diffrn_reflns_point_group_measured_fraction_full 0.419
_diffrn_reflns_point_group_measured_fraction_max 0.418
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.976
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1093P)^2^+4.0675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                707
_reflns_number_total             949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00476a3.cif
_cod_data_source_block           Gua_2p3GPa_pip
_cod_depositor_comments
'Adding full bibliography for 7232760--7232766.cif.'
_cod_database_code               7232764
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              69902