Crystal structure, optical property and Hirshfeld surface analysis of bis[1-(prop-2-en-1-yl)-1<i>H</i>-imidazol-3-ium] hexachloridostannate(IV)
Ferjani, Hela; Acta Crystallographica Section E 76 (2020) 1624–1628; doi:10.1107/S2056989020012177

data_2243663
_publ_section_title
;
 Crystal structure, optical property and Hirshfeld surface analysis of
 bis[1-(prop-2-en-1-yl)-1<i>H</i>-imidazol-3-ium] hexachloridostannate(IV)
;
_journal_coeditor_code           VM2239
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1624
_journal_page_last               1628
_journal_paper_doi               10.1107/S2056989020012177
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C6 H8 N2)2 [Sn Cl6]'
_chemical_formula_moiety         '(C6 H8 N2)2[Sn Cl6]'
_chemical_formula_sum            'C12 H16 Cl6 N4 Sn'
_chemical_formula_weight         547.68
_chemical_name_common
'Bis[1-(prop-2-en-1-yl)-1<i>H</i>-imidazol-3-ium] hexachloridostannate(IV)'
_chemical_name_systematic
;
Bis[1-(prop-2-en-1-yl)-1<i>H</i>-imidazol-3-ium] hexachloridostannate(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.547(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3953(5)
_cell_length_b                   11.7817(6)
_cell_length_c                   9.8243(5)
_cell_measurement_reflns_used    19596
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.41
_cell_measurement_theta_min      2.26
_cell_volume                     1042.44(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS2 diffractometer'
_diffrn_measurement_method       'rotation method scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.191
_diffrn_reflns_theta_min         2.647
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  0.3581
_exptl_absorpt_correction_T_min  0.3106
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.663
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.932
_refine_ls_extinction_coef       0.0276(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2014
;
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0288P)^2^+0.5447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                3326
_reflns_number_total             4294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2239sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243663
_shelx_hkl_checksum              72046
_shelx_res_checksum              90062
_cod_database_fobs_code 2243663