Bis(adeninium) bis(hydrogensulfate) sulfate
Guenifa, Fatiha; Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 68 (2012) o3266–o3267; doi:10.1107/S1600536812044728

data_2237067
_publ_section_title
;
 Bis(adeninium) bis(hydrogensulfate) sulfate
;
_journal_coeditor_code           XU5635
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3266
_journal_page_last               o3267
_journal_paper_doi               10.1107/S1600536812044728
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C5 H7 N5 +, 2H S O4 -, S O4 2-'
_chemical_formula_moiety         '2(C5 H7 N5 +), O4 S 2-, 2(H O4 S -)'
_chemical_formula_structural     'C10 H16 N10 O12 S3'
_chemical_formula_sum            'C10 H16 N10 O12 S3'
_chemical_formula_weight         564.54
_chemical_name_systematic
;
Bis(adeninium) bis(hydrogensulfate) sulfate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 126.184(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.370(5)
_cell_length_b                   8.970(2)
_cell_length_c                   20.350(4)
_cell_measurement_reflns_used    5681
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3
_cell_volume                     3885.2(15)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>KappaCCD Reference Manual</i> (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995), Mercury
(Macrae
<i>et al.</i>, 2006) and POVRay (Persistence of Vision Team,
2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5681
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless'
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' needle'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     ' none'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0749P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3989
_reflns_number_total             5681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5635.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237067
_cod_database_fobs_code          2237067