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_2108131
_publ_section_title
;
 Exploring the rare S---H&#x00B7;&#x00B7;&#x00B7;S hydrogen bond using
 charge density analysis in isomers of mercaptobenzoic acid
;
_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 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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7811(10)
_cell_length_b                   5.7441(9)
_cell_length_c                   25.353(5)
_cell_measurement_temperature    100(2)
_cell_volume                     694.1(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4579
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         3.224
_exptl_absorpt_coefficient_mu    0.393
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             320
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0715
_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^)+(0.0621P)^2^+0.5271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                895
_reflns_number_total             1413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lc5088sup1.cif
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_cod_database_code               2108131
_cod_database_fobs_code          2108131
_shelx_hkl_checksum              60372
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