Diisopropylammonium benzenesulfonate
Seye, Dame; Diop, Cheikh Abdoul Khadir; Diop, Libasse; Geiger, David K.; IUCrData 3 (2018) x180876–; doi:10.1107/S2414314618008763

data_1549605
_publ_section_title
;
 Diisopropylammonium benzenesulfonate
;
_journal_coeditor_code           HB4233
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180876
_journal_paper_doi               10.1107/S2414314618008763
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C6 H16 N +, C6 H5 O3 S -'
_chemical_formula_moiety         'C6 H16 N +, C6 H5 O3 S -'
_chemical_formula_sum            'C12 H21 N O3 S'
_chemical_formula_weight         259.36
_chemical_name_common
;
Diisopropylammonium benzenesulfonate
;
_chemical_name_systematic
;
Diisopropylammonium bis(propan-2-yl)azanium
;
_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   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.616(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7370(13)
_cell_length_b                   8.8719(8)
_cell_length_c                   14.3722(16)
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      25.0914
_cell_measurement_theta_min      2.7271
_cell_volume                     1434.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2  (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X2S Benchtop'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11569
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.344
_refine_ls_extinction_coef       0.0085(18)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                2104
_reflns_number_total             2910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4233sup1.cif
_cod_data_source_block           I
_cod_database_code               1549605
_cod_database_fobs_code          1549605
_shelx_hkl_checksum              51508
_shelx_res_checksum              17784