Bis(cytosinium) hexachlorostannate(IV)
Bouacida, Sofiane; Hocine Merazig; Beghidja, Adel; Beghidja, Chahrazed; Acta Crystallographica Section E 61 (2005) m2072–m2074; doi:10.1107/S1600536805029727

data_2206939
_publ_section_title
;
 Bis(cytosinium) hexachlorostannate(IV)
;
_journal_coeditor_code           DN6241
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2072
_journal_page_last               m2074
_journal_paper_doi               10.1107/S1600536805029727
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H6 N3 O)2 [Sn Cl6]'
_chemical_formula_moiety         '2C4 H6 N3 O 2+ , Cl6 Sn 2-'
_chemical_formula_structural     'C8 H12 Cl6 N6 O2 Sn'
_chemical_formula_sum            'C8 H12 Cl6 N6 O2 Sn'
_chemical_formula_weight         555.63
_chemical_name_common            'Bis(cytosinium) hexachlorostannate(IV)'
_chemical_name_systematic
;
Bis(cytosinium) hexachlorostannate(IV)
;
_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                101.86(5)
_cell_angle_beta                 98.36(5)
_cell_angle_gamma                90.51(5)
_cell_formula_units_Z            1
_cell_length_a                   6.910(5)
_cell_length_b                   7.090(5)
_cell_length_c                   9.270(5)
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.27
_cell_volume                     439.4(5)
_computing_cell_refinement
'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPAK'
_computing_molecular_graphics
;
ORTEP3 (Farrugia, 1997), PLUTON (Spek, 1990) and ATOMS for Windows
(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2533
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.069
_refine_diff_density_min         -0.959
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0407
_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^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2279
_reflns_number_total             2531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6241.cif
_cod_data_source_block           I
_cod_database_code               2206939
_cod_database_fobs_code          2206939