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_1575358
_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         'C5 H9 N O3 S'
_chemical_formula_sum            'C5 H9 N O3 S'
_chemical_formula_weight         163.198
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_audit_creation_date             2025-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2025-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.464(1)
_cell_angle_beta                 103.867(1)
_cell_angle_gamma                102.090(1)
_cell_formula_units_Z            1
_cell_length_a                   5.0877(2)
_cell_length_b                   5.8827(2)
_cell_length_c                   6.5179(2)
_cell_measurement_reflns_used    11013
_cell_measurement_temperature    288(1)
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      3.60
_cell_volume                     182.448(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      288(1)
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9978
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.9954
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11013
_diffrn_reflns_point_group_measured_fraction_full 0.9885
_diffrn_reflns_point_group_measured_fraction_max 0.9925
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         3.27
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0656 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.9534.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colorless'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             86.0
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.1456
_refine_diff_density_min         -0.1418
_refine_diff_density_rms         0.0382
_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   0.07(2)
_refine_ls_d_res_high            0.6487
_refine_ls_d_res_low             6.2342
_refine_ls_goodness_of_fit_ref   1.1446
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.1446
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0081P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.987
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                2666
_reflns_number_total             2765
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc04450b2.cif
_cod_data_source_block           NAC_RT
_cod_depositor_comments
'Adding full bibliography for 1575356--1575368.cif.'
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               1575358
_olex2_refinement_description
;
This dataset was used to perfrom X-ray quantum crystallographic technique of
Hirshfeld Atom Refinment (HAR) using NoSpherA2 module in Olex2 at B3LYP/def2TZVP
within a cluster of 8 angstrom.
;
_olex2_submission_special_instructions 'No special instructions were received'