Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclohexanebis(methylammonium): [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate
Chebbi, Hammouda; Mezrigui, Samia; Ben Jomaa, Meriam; Zid, Mohamed Faouzi; Acta Crystallographica Section E 74 (2018) 949–954; doi:10.1107/S2056989018008381

data_2242533
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and energy framework
 calculation of the first oxoanion salt containing
 1,3-cyclohexanebis(methylammonium):
 [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate
;
_journal_coeditor_code           XU5926
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              949
_journal_page_last               954
_journal_paper_doi               10.1107/S2056989018008381
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H20 N2 2+, 2N O3 -'
_chemical_formula_moiety         'C8 H20 N2 2+, 2(N O3 -)'
_chemical_formula_sum            'C8 H20 N4 O6'
_chemical_formula_weight         268.28
_chemical_name_systematic
;
[3-(Azaniumylmethyl)cyclohexyl]methanaminium dinitrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.475(4)
_cell_length_b                   16.884(4)
_cell_length_c                   15.514(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     2743.8(13)
_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) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0360
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.969
_diffrn_reflns_theta_min         2.413
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2211
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                991
_reflns_number_total             2980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5926sup1.cif
_cod_data_source_block           I
_cod_database_code               2242533
_cod_database_fobs_code          2242533
_shelx_hkl_checksum              29908
_shelx_res_checksum              850
_shelxl_version_number           2.013