Synthesis, X-ray diffraction and Hirshfeld surface analysis of two new hybrid dihydrate compounds: (C~6~H~22~N~4~)[SnCl~6~]Cl~2~·2H~2~O and (C~8~H~24~N~4~)[SnCl~6~]Cl~2~·2H~2~O
Bouchene, Rafika; Lecheheb, Zohir; Belhouas, Ratiba; Bouacida, Sofiane; Acta Crystallographica Section E 74 (2018) 206–211; doi:10.1107/S2056989018001044

data_2242351
_publ_section_title
;
 Synthesis, X-ray diffraction and Hirshfeld surface analysis of two new
 hybrid dihydrate compounds: (C~6~H~22~N~4~)[SnCl~6~]Cl~2~&#x00B7;2H~2~O
 and (C~8~H~24~N~4~)[SnCl~6~]Cl~2~&#x00B7;2H~2~O
;
_journal_coeditor_code           TX2003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              206
_journal_page_last               211
_journal_paper_doi               10.1107/S2056989018001044
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C8 H24 N4) [Sn Cl6] Cl2, 2H2 O'
_chemical_formula_moiety         'C8 H24 N4, Cl6 Sn 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C8 H28 Cl8 N4 O2 Sn'
_chemical_formula_weight         614.65
_chemical_name_systematic
;
1,4-Bis(2-ammonioethyl)piperazin-1,4-diium hexachloridostannate(IV)
dichloride 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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.614(2)
_cell_angle_beta                 101.3570(10)
_cell_angle_gamma                117.021(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0856(2)
_cell_length_b                   7.3269(2)
_cell_length_c                   12.1624(4)
_cell_measurement_reflns_used    5436
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     543.01(3)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 199)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4329
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.88
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.649
_refine_ls_extinction_coef       0.033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.3256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2319
_reflns_number_total             2494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tx2003sup1.cif
_cod_data_source_block           II
_cod_database_code               2242351