Adeninium cytosinium sulfate
Cherouana, Aouatef; Bousboua, Raja; Bendjeddou, Lamia; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 65 (2009) o2285–o2286; doi:10.1107/S1600536809034023

data_2222966
_publ_section_title
;
 Adeninium cytosinium sulfate
;
_journal_coeditor_code           AT2867
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2285
_journal_page_last               o2286
_journal_paper_doi               10.1107/S1600536809034023
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C5 H6 N5 +, C4 H6 N3 O +, S O4 2-'
_chemical_formula_moiety         'C5 H6 N5 +, C4 H6 N3 O +, O4 S 2-'
_chemical_formula_structural     'C9 H12 N8 O5 S1'
_chemical_formula_sum            'C9 H12 N8 O5 S'
_chemical_formula_weight         344.33
_chemical_name_common            'Adeninium cytosinium sulfate'
_chemical_name_systematic
;
Adeninium cytosinium sulfate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.356(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.180(2)
_cell_length_b                   12.948(3)
_cell_length_c                   11.328(3)
_cell_measurement_reflns_used    57856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      3.12
_cell_volume                     1328.6(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Oxford Diffraction Xcalibur Saphire2 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57856
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.3921
_exptl_crystal_size_mid          0.2633
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.1819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                5061
_reflns_number_total             5843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2867.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H12 N8 O5 S1'
_cod_database_code               2222966
_cod_database_fobs_code          2222966