4-Amidinopyridinium hexachloridostannate(IV) dihydrate
Ghallab, Rochdi; Bougueria, Hassiba; Merazig, Hocine; IUCrData 7 (2022) x220195–; doi:10.1107/S241431462200195X

data_1566560
_publ_section_title
;
 4-Amidinopyridinium hexachloridostannate(IV) dihydrate
;
_journal_coeditor_code           HB4399
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x220195
_journal_paper_doi               10.1107/S241431462200195X
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          '(C6 H9 N3) [Sn Cl6], 2H2 O'
_chemical_formula_moiety         'C6 H9 N3 2+, Cl6 Sn 2-, 2(H2 O)'
_chemical_formula_sum            'C6 H13 Cl6 N3 O2 Sn'
_chemical_formula_weight         490.58
_chemical_name_common
;
4-Amidinopyridinium hexachloridostannate(IV) dihydrate
;
_chemical_name_systematic
;
4-[Amino(iminiumyl)methyl]pyridin-1-ium hexachloridostannate(IV) dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.726(7)
_cell_angle_beta                 97.426(9)
_cell_angle_gamma                112.383(7)
_cell_formula_units_Z            1
_cell_length_a                   7.4224(13)
_cell_length_b                   7.4518(11)
_cell_length_c                   8.4986(16)
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      5.0
_cell_volume                     403.85(13)
_computing_cell_refinement
;
APEX2 (Bruker, 2016)
;
_computing_data_collection
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10469
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         4.973
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       block
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.8036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                1889
_reflns_number_total             2442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4399sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        403.85(12)
_cod_database_code               1566560
_shelx_hkl_checksum              76431
_shelx_res_checksum              21676
_cod_database_fobs_code 1566560