Structure cristalline et analyses thermique et de surface Hirshfeld du diperchlorate de 4-aza-niumyl-2,2,6,6-tétraméthylpipéridin-1-ium.
Chebbi, Hammouda; Boumakhla, Abdessalem; Zid, Mohamed Faouzi; Guesmi, Abderrahmen; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1453–1457; doi:10.1107/S2056989017012695

data_2311415
_publ_section_title
;
 Structure cristalline et analyses thermique et de surface Hirshfeld du
 diperchlorate de 4-aza-niumyl-2,2,6,6-t\'etram\'ethylpip\'eridin-1-ium.
;
_journal_coeditor_code           VM2204
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1453
_journal_page_last               1457
_journal_paper_doi               10.1107/S2056989017012695
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C9 H22 N2 2+, 2Cl1 O4 -'
_chemical_formula_moiety         'C9 H22 N2 2+, 2(Cl1 O4)-'
_chemical_formula_sum            'C9 H22 Cl2 N2 O8'
_chemical_formula_weight         357.18
_chemical_name_systematic
;
4-Azaniumyl-2,2,6,6-t\'etram\'ethylpip\'eridin-1-ium diperchlorate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.690(4)
_cell_length_b                   8.330(2)
_cell_length_c                   16.160(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1573.6(8)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) et publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4106
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.968
_diffrn_reflns_theta_min         2.521
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0865P)^2^+1.3556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2193
_reflns_number_total             3423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2204sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311415
_shelx_hkl_checksum              52433
_shelx_res_checksum              59518
_shelxl_version_number           2.013