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_2102837
_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 P O4) -,H2 O '
_chemical_formula_moiety         'C5 H6 N5 O 1+, H2 O4 P 1-, H2 O'
_chemical_formula_structural     'C5 H10 N5 O6 P1'
_chemical_formula_sum            'C5 H10 N5 O6 P'
_chemical_formula_weight         267.15
_chemical_name_common            'Guaninium phosphate monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.689(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5414(3)
_cell_length_b                   12.5774(6)
_cell_length_c                   18.1485(9)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.74
_cell_volume                     1034.48(10)
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42941
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Absorb, (DeTitta, 1985)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0640P)^2^+0.5194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2971
_reflns_number_total             3013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lb5008.cif
_cod_data_source_block           GPO4
_cod_original_formula_sum        'C5 H10 N5 O6 P1'
_cod_database_code               2102837