<small>L</small>-Glutaminium 4-methylbenzenesulfonate
Thayanithi, V.; Kumar, P. Praveen; Gunasekaran, B.; IUCrData 2 (2017) x170162–; doi:10.1107/S2414314617001626

data_1545494
_publ_section_title
;
 <small>L</small>-Glutaminium 4-methylbenzenesulfonate
;
_journal_coeditor_code           BT4036
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170162
_journal_paper_doi               10.1107/S2414314617001626
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C5 H10 N O4 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C5 H10 N O4 +, C7 H7 O3 S -'
_chemical_formula_sum            'C12 H17 N O7 S'
_chemical_formula_weight         319.33
_chemical_name_systematic
;
<i>L</i>-Glutaminium 4-methylbenzenesulfonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4540(3)
_cell_length_b                   8.8013(5)
_cell_length_c                   30.2297(18)
_cell_measurement_reflns_used    5436
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      0.67
_cell_volume                     1449.32(14)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22234
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         0.67
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details
;
Flack (1983),  4563 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         9991
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.1860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                8841
_reflns_number_total             9991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt4036sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1545494
_cod_database_fobs_code          1545494