Crystal structure of bis(9<i>H</i>-6-aminopurin-1-ium) hexafluoridosilicate(IV) dihydrate
Belhouas, Ratiba; Bouacida, Sofiane; Boudaren, Chaouki; Daran, Jean-Claude; Chtoun, El Hossain; Acta Crystallographica Section E 71 (2015) o72–o73; doi:10.1107/S2056989014027005

data_2240359
_publ_section_title
;
 Crystal structure of bis(9<i>H</i>-6-aminopurin-1-ium)
 hexafluoridosilicate(IV) dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o72
_journal_page_last               o73
_journal_paper_doi               10.1107/S2056989014027005
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C5 H6 N5 +, Si F6 2-, 2H2 O'
_chemical_formula_moiety         '2(C5 H6 N5), F6 Si , 2(H2 O)'
_chemical_formula_structural     '2(C5 H6 N5), Si F6 , 2(H2 O)'
_chemical_formula_sum            'C10 H16 F6 N10 O2 Si'
_chemical_formula_weight         450.42
_chemical_name_common            'Bis adeninium hexafluorosilicate(VI) hydrate'
_chemical_name_systematic
;
Bis(9<i>H</i>-6-aminopurin-1-ium) hexafluoridosilicate(IV) dihydrate
;
_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                79.141(6)
_cell_angle_beta                 84.534(17)
_cell_angle_gamma                71.774(9)
_cell_formula_units_Z            1
_cell_length_a                   5.7500(7)
_cell_length_b                   7.8504(3)
_cell_length_c                   10.0884(6)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      5.23
_cell_volume                     424.47(6)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>,  2003)
;
_computing_data_collection
;
COLLECT (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
EVALCCD (Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012) and
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4025
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.23
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.1468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                1757
_reflns_number_total             1923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5099sup1.cf
_cod_data_source_block           I
_cod_database_code               2240359
_cod_database_fobs_code          2240359