Crystal structure of disodium 2-amino-6-oxo-6,7-dihydro-1<i>H</i>-purine-1,7-diide heptahydrate
Gur, Dvir; Shimon, Linda J. W.; Acta Crystallographica Section E 71 (2015) 281–283; doi:10.1107/S2056989015003163

data_2240434
_publ_section_title
;
 Crystal structure of disodium
 2-amino-6-oxo-6,7-dihydro-1<i>H</i>-purine-1,7-diide heptahydrate
;
_journal_coeditor_code           PK2539
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              281
_journal_page_last               283
_journal_paper_doi               10.1107/S2056989015003163
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2Na +, C5 H3 N5 O1 2-, 7H2 O1'
_chemical_formula_moiety         '2(Na +), C5 H3 N5 O1 2-, 7(H2 O1)'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21
_chemical_name_systematic
;Disodium
2-amino-6-oxo-6,7-dihydro-1<i>H</i>-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   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.5758(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5520(2)
_cell_length_b                   11.6936(3)
_cell_length_c                   11.1938(2)
_cell_measurement_reflns_used    3810
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.55
_cell_volume                     1353.12(5)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 2006)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and CrystalMaker (CrystalMaker, 2010)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6648
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         3.716
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO-SMN; Otwinowski & Minor, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0862P)^2^+0.5094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                2981
_reflns_number_total             3931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2539sup1.cf
_cod_data_source_block           I
_cod_database_code               2240434
_cod_database_fobs_code          2240434
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              37309
_shelx_res_checksum              70532
_shelxl_version_number           .2013