Bis(adeninium) hexachlorostannate(IV) dichloride tetrahydrate
Bouacida, Sofiane; Hocine, Merazig; Beghidja, Adel; Beghidja, Chahrazed; Acta Crystallographica Section E 61 (2005) m1153–m1155; doi:10.1107/S1600536805015163

data_2205980
_publ_section_title
;
 Bis(adeninium) hexachlorostannate(IV) dichloride tetrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1153
_journal_page_last               m1155
_journal_paper_doi               10.1107/S1600536805015163
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C5 H7 N5)2 [Sn Cl6] Cl2, 4H2 O'
_chemical_formula_moiety         '2(C5 H7 N5), Cl6 Sn , 4(H2 O), 2(Cl)'
_chemical_formula_structural     '2(C5 H7 N5), Sn Cl6 , 4(H2 O), 2(Cl)'
_chemical_formula_sum            'C10 H22 Cl8 N10 O4 Sn'
_chemical_formula_weight         748.67
_chemical_name_common
;
Bis(adeninium) hexachlorostannate(IV) hydrochloride hydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.033(5)
_cell_length_b                   39.553(5)
_cell_length_c                   7.265(5)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.06
_cell_volume                     5182(4)
_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 (Farrugia,1997), PLUTON (Spek, 1990) and ATOMS (Dowty, 1995)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10885
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.063
_refine_ls_abs_structure_details 'Flack (1983), 1278 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.026(17)
_refine_ls_extinction_coef       0.00075(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0293P)^2^+1.3984P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3155
_reflns_number_total             3316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6062.cif
_cod_data_source_block           I
_cod_database_code               2205980
_cod_database_fobs_code          2205980