Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid
Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru; Acta Crystallographica Section B 73 (2017) 626–633; doi:10.1107/S2052520617008344

data_2108130
_publ_section_title
;
 Exploring the rare S---H&#x00B7;&#x00B7;&#x00B7;S hydrogen bond using
 charge density analysis in isomers of mercaptobenzoic acid
;
_journal_coeditor_code           LC5088
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              626
_journal_page_last               633
_journal_paper_doi               10.1107/S2052520617008344
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C7 H6 O2 S'
_chemical_formula_weight         154.18
_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   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 100.3380(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.84809(13)
_cell_length_b                   5.89857(12)
_cell_length_c                   14.6898(3)
_cell_measurement_reflns_used    20270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.9516
_cell_measurement_theta_min      2.6281
_cell_volume                     668.99(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54095
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         56.629
_diffrn_reflns_theta_min         2.638
_exptl_absorpt_coefficient_mu    0.407
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         9033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                7317
_reflns_number_total             9033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lc5088sup1.cif
_cod_data_source_block           1
_cod_database_code               2108130
_cod_database_fobs_code          2108130
_shelx_hkl_checksum              17213
_shelx_res_checksum              72903