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_1575359
_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_formula_moiety         'C19 H16 S'
_chemical_formula_sum            'C19 H16 S'
_chemical_formula_weight         276.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     geom
_audit_update_record
;
2025-06-17 deposited with the CCDC.	2025-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.899(4)
_cell_angle_beta                 90.410(3)
_cell_angle_gamma                115.472(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4285(8)
_cell_length_b                   10.0829(10)
_cell_length_c                   17.0590(18)
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.27
_cell_volume                     1446.2(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'Gumtree interface at ANSTO'
_computing_data_reduction
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2018b)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003) + LAUEG'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'X-ray diffraction study'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.766
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_details
;
31 images, exposure time  60 to 135 minutes from two crystal 
orientations
;
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.1424
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108265
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2018a)'
_diffrn_reflns_resolution_max    1.82
_diffrn_reflns_theta_full        89.90
_diffrn_reflns_theta_max         90.00
_diffrn_reflns_theta_min         2.709
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          2.4
_exptl_crystal_size_mid          0.9
_exptl_crystal_size_min          0.9
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.3676
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.0010143
_refine_ls_shift/su_mean         0.0000484
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0359
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0359
_reflns_number_gt                6216
_reflns_number_total             13943
_reflns_threshold_expression     >2sigma(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0652
_oxford_refine_ls_scale          0.9600(10)
_oxford_reflns_number_all        13282
_cod_data_source_file            d5sc04450b2.cif
_cod_data_source_block           AS_TPHN_neut
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575356--1575368.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1575359
_oxford_refine_reflns_threshold_expression I>3.0\s(I)
_oxford_refine_ls_r_factor_all   0.1866
_oxford_refine_ls_wr_factor_all  0.0608