The structure and Hirshfeld surface analysis of the salt 3-methacrylamido-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium 2-acrylamido-2-methylpropane-1-sulfonate
Wickramasinhage, Ravindra N.; McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim; Acta Crystallographica Section E 75 (2019) 1445–1451; doi:10.1107/S2056989019012003

data_2243088
_publ_section_title
;
 The structure and Hirshfeld surface analysis of the salt
 3-methacrylamido-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium
 2-acrylamido-2-methylpropane-1-sulfonate
;
_journal_coeditor_code           VM2221
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1445
_journal_page_last               1451
_journal_paper_doi               10.1107/S2056989019012003
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C10 H21 N2 O +, C7 H12 N O4 S -'
_chemical_formula_moiety         'C10 H21 N2 O +, C7 H12 N O4 S -'
_chemical_formula_sum            'C17 H33 N3 O5 S'
_chemical_formula_weight         391.52
_chemical_name_systematic
;
3-Methacrylamido-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium
2-acrylamido-2-methylpropane-1-sulfonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5093(7)
_cell_length_b                   7.8052(3)
_cell_length_c                   30.3155(13)
_cell_measurement_reflns_used    4725
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7920
_cell_measurement_theta_min      5.2080
_cell_volume                     4143.0(3)
_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
;
SHELXL2018 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b) and <i>TITAN</i> (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 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10436
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.795
_diffrn_reflns_theta_min         5.052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.324
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1018P)^2^+1.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                5040
_reflns_number_total             5961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2221sup1.cif
_cod_data_source_block           I
_cod_database_code               2243088
_cod_database_fobs_code          2243088
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.839
_shelx_hkl_checksum              8709
_shelx_res_checksum              120