4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate
Kalaiyarasi, S.; Suresh, S.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G.; IUCrData 2 (2017) x170254–; doi:10.1107/S2414314617002541

data_1545386
_publ_section_title
;
 4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate
;
_journal_coeditor_code           BT4043
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170254
_journal_paper_doi               10.1107/S2414314617002541
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C7 H10 N +, C7 H5 O6 S -'
_chemical_formula_moiety         'C7 H10 N +, C7 H5 O6 S -'
_chemical_formula_sum            'C14 H15 N O6 S'
_chemical_formula_weight         325.33
_chemical_name_systematic
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4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 98.962(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5114(8)
_cell_length_b                   12.3080(11)
_cell_length_c                   12.5537(11)
_cell_measurement_reflns_used    8665
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.3
_cell_volume                     1451.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26625
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.614
_diffrn_reflns_theta_min         2.331
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.757
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2016)
;
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0514P)^2^+0.9730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3474
_reflns_number_total             4730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4043sup1.cif
_cod_data_source_block           I
_cod_database_code               1545386
_cod_database_fobs_code          1545386
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              72551
_shelx_res_checksum              51538