Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts
Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude; Acta Crystallographica Section B 63 (2007) 448–458; doi:10.1107/S0108768107005332

data_2102836
_publ_section_title
;
 Tautomerism and hydrogen bonding in guaninium phosphite and guaninium
 phosphate salts
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              448
_journal_page_last               458
_journal_paper_doi               10.1107/S0108768107005332
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H6 N5 O 1+, H2 O3 P 1-, 2(H2 O) '
_chemical_formula_moiety         'C5 H6 N5 O 1+, H2 O3 P 1-, 2(H2 O)'
_chemical_formula_structural     'C5 H12 N5 O6 P1'
_chemical_formula_sum            'C5 H12 N5 O6 P'
_chemical_formula_weight         269.17
_chemical_name_common            'Guaninium phosphite bihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.773(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6812(4)
_cell_length_b                   24.0561(15)
_cell_length_c                   9.5186(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.34
_cell_volume                     1056.35(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.703
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Xcalibur-Saphire2
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31247
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Absorb, (DeTitta, 1985)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2911
_reflns_number_total             3086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lb5008.cif
_cod_data_source_block           GPO3b
_cod_original_formula_sum        'C5 H12 N5 O6 P1'
_cod_database_code               2102836