Adeninium 3-carboxyanilinium bis(perchlorate) trihydrate
Bendjeddou, Lamia; Cherouana, Aouatef; Hadjadj, Nasreddine; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 65 (2009) o2303–o2304; doi:10.1107/S1600536809034199

data_2223265
_publ_section_title
;
 Adeninium 3-carboxyanilinium bis(perchlorate) trihydrate
;
_journal_coeditor_code           AT2870
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2303
_journal_page_last               o2304
_journal_paper_doi               10.1107/S1600536809034199
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C5 H6 N5 +, C7 H8 N O2 +, 2Cl O4 -, 3H2 O'
_chemical_formula_moiety         'C5 H6 N5 +, C7 H8 N O2 +, 2(Cl O4 -), 3(H2 O)'
_chemical_formula_structural     'C12 H20 Cl2 N6 O13'
_chemical_formula_sum            'C12 H20 Cl2 N6 O13'
_chemical_formula_weight         527.24
_chemical_name_systematic
;
Adeninium 3-carboxyanilinium bis(perchlorate) trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.431(7)
_cell_angle_beta                 85.800(5)
_cell_angle_gamma                78.192(4)
_cell_formula_units_Z            2
_cell_length_a                   8.95610(10)
_cell_length_b                   10.5563(2)
_cell_length_c                   11.7362(2)
_cell_measurement_reflns_used    55756
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.59
_cell_measurement_theta_min      0.999
_cell_volume                     1029.52(5)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_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    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55756
_diffrn_reflns_theta_full        31.59
_diffrn_reflns_theta_max         31.59
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' brown'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' needle'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.032
_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^)+(0.0626P)^2^+0.328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5822
_reflns_number_total             6914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2870.cif
_cod_data_source_block           I
_cod_database_code               2223265
_cod_database_fobs_code          2223265