<i>m</i>-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis
Guesmi, Afef; Gatfaoui, Sofian; Roisnel, Thierry; Marouani, Houda; Acta Crystallographica Section E 72 (2016) 776–779; doi:10.1107/S2056989016006940

data_2241678
_publ_section_title
;
 <i>m</i>-Xylylenediaminium sulfate: crystal structure and Hirshfeld
 surface analysis
;
_journal_coeditor_code           HB7579
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              776
_journal_page_last               779
_journal_paper_doi               10.1107/S2056989016006940
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C8 H14 N2 2+, S O4 2-'
_chemical_formula_moiety         'C8 H14 N2 2+, O4 S 2-'
_chemical_formula_sum            'C8 H14 N2 O4 S'
_chemical_formula_weight         234.27
_chemical_name_common
;
<i>m</i>-Xylylenediaminium sulfate
;
_chemical_name_systematic
;
[1,3-Phenylenebis(methylene)]bis(azanium) sulfate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.791(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8410(10)
_cell_length_b                   6.0989(5)
_cell_length_c                   15.9642(9)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.69
_cell_volume                     1014.15(14)
_computing_cell_refinement
;
APEX2 (Bruker, 2014) and SAINT (Bruker, 2014)
;
_computing_data_collection
;
SAINT (Bruker, 2014) and XPREP (Sheldrick, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2014) and XPREP (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10992
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.146
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.4545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                2131
_reflns_number_total             2293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7579sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1014.15(13)
_cod_database_code               2241678
_cod_database_fobs_code          2241678