Insights into Thiol-Aromatic Interactions: A Stereoelectronic Basis for S-H/π Interactions.
Forbes, Christina R.; Sinha, Sudipta K.; Ganguly, Himal K.; Bai, Shi; Yap, Glenn P. A.; Patel, Sandeep; Zondlo, Neal J.; Journal of the American Chemical Society 139 (2017) 1842–1855; doi:10.1021/jacs.6b08415

data_4125692
_publ_section_title
;
 Insights into Thiol-Aromatic Interactions: A Stereoelectronic Basis for
 S-H/\p Interactions.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1842
_journal_page_last               1855
_journal_paper_doi               10.1021/jacs.6b08415
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C7 H8 S'
_chemical_formula_weight         124.19
_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   mixed
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 92.953(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.742(3)
_cell_length_b                   7.223(3)
_cell_length_c                   5.956(2)
_cell_measurement_reflns_used    852
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.61
_cell_measurement_theta_min      2.63
_cell_volume                     332.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.683
_diffrn_reflns_theta_min         2.634
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.230
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_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.368
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         774
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0974P)^2^+0.0719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                560
_reflns_number_total             774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08415_si_003.cif
_cod_data_source_block           neal019a
_cod_database_code               4125692
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              57636
_shelx_hkl_checksum              23837