Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography.
Singh, Ashi; Avinash, Kiran; Pradhan, Amit Kumar; Prajapati, Aditya Kumar; Edwards, Alison J.; Thomas, Sajesh P.; Chemical science 16 (2025) 16016–16026; doi:10.1039/d5sc04450b

data_1575362
_publ_section_title
;
 Weak yet directional: supramolecular interactions of thiols unravelled by
 quantum crystallography.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              16016
_journal_page_last               16026
_journal_paper_doi               10.1039/d5sc04450b
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C4 H6 O4 S'
_chemical_formula_sum            'C4 H6 O4 S'
_chemical_formula_weight         150.149
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_audit_creation_date             2025-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2025-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.929(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1467(3)
_cell_length_b                   14.1643(8)
_cell_length_c                   16.5915(10)
_cell_measurement_reflns_used    16862
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      2.47
_cell_volume                     1200.68(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16862
_diffrn_reflns_point_group_measured_fraction_full 0.9621
_diffrn_reflns_point_group_measured_fraction_max 0.8868
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.951
_exptl_crystal_colour            'clear light colorless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.2927
_refine_diff_density_min         -0.2495
_refine_diff_density_rms         0.0709
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_d_res_high            0.6489
_refine_ls_d_res_low             8.2352
_refine_ls_goodness_of_fit_ref   1.0253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0253
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.4989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.775
_reflns_limit_h_max              7
_reflns_limit_h_min              -6
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                3680
_reflns_number_total             4074
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc04450b2.cif
_cod_data_source_block           MCA
_cod_depositor_comments
'Adding full bibliography for 1575356--1575368.cif.'
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_database_code               1575362
_olex2_refinement_description
;
This dataset has been used to employ a quantum crystallographic
technique - Hirshfeld Atom Refinement (HAR) at B3LYP/def2TZVP level
of theory using NoSpherA2 module in Olex2.
;
_olex2_submission_special_instructions 'No special instructions were received'