Structure and Hirshfeld surface analysis of the salt <i>N</i>,<i>N</i>,<i>N</i>-trimethyl-1-(4-vinylphenyl)methanaminium 4-vinylbenzenesulfonate
McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim; Wickramasinhage, Ravindra N.; Acta Crystallographica Section E 75 (2019) 946–950; doi:10.1107/S2056989019007758

data_2242968
_publ_section_title
;
 Structure and Hirshfeld surface analysis of the salt
 <i>N</i>,<i>N</i>,<i>N</i>-trimethyl-1-(4-vinylphenyl)methanaminium
 4-vinylbenzenesulfonate
;
_journal_coeditor_code           XI2014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              946
_journal_page_last               950
_journal_paper_doi               10.1107/S2056989019007758
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C12 H18 N +, C8 H7 O3 S -'
_chemical_formula_moiety         'C12 H18 N +, C8 H7 O3 S -'
_chemical_formula_sum            'C20 H25 N O3 S'
_chemical_formula_weight         359.47
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>-Trimethyl-1-(4-vinylphenyl)methanaminium
4-vinylbenzenesulfonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3344(3)
_cell_length_b                   10.5937(4)
_cell_length_c                   21.1228(8)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.2550
_cell_measurement_theta_min      4.1940
_cell_volume                     1864.98(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXL2014</i> (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip, 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015b) and TITAN (Hunter & Simpson,
1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4767
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.820
_diffrn_reflns_theta_min         4.186
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 870 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.040(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0465P)^2^+0.5842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2784
_reflns_number_total             3103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2014sup1.cif
_cod_data_source_block           I
_cod_database_code               2242968
_cod_database_fobs_code          2242968
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.877
_shelx_hkl_checksum              75912
_shelx_res_checksum              10431