Diprotonated adeninium diperchlorate hydrate at 120K
Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude; Acta Crystallographica Section E 59 (2003) o649–o651; doi:10.1107/S1600536803007906

data_2201966
_publ_section_title
;
 Diprotonated adeninium diperchlorate hydrate at 120K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o649
_journal_page_last               o651
_journal_paper_doi               10.1107/S1600536803007906
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C5 H7 N5 2+, 2Cl O4 2-, H2 O'
_chemical_formula_moiety         'C5 H7 N5 2+, 2Cl O4 2-, H2 O'
_chemical_formula_structural     'C5 H9 Cl2 N5 O9'
_chemical_formula_sum            'C5 H9 Cl2 N5 O9'
_chemical_formula_weight         354.07
_chemical_name_common
'diprotonated adeninium diperchlorate hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.703(2)
_cell_angle_beta                 70.074(2)
_cell_angle_gamma                64.789(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7777(2)
_cell_length_b                   8.5114(2)
_cell_length_c                   11.0871(3)
_cell_measurement_reflns_used    14891
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.97
_cell_volume                     617.78(3)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
'ORTEP-3 (Farrujia, 1997) and PLUTON (Spek, 1990)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Nonius KappaCCD'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14891
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.058P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                3520
_reflns_number_total             4647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6064.cif
_cod_data_source_block           I
_cod_database_code               2201966
_cod_database_fobs_code          2201966