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_2108132
_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'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
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_cell_angle_gamma                92.925(8)
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_cell_measurement_temperature    120(2)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4199
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.820
_exptl_absorpt_coefficient_mu    0.405
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             160
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0506P)^2^+0.0164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lc5088sup1.cif
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_cod_database_code               2108132
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