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_1575367
_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         276.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_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                97.460(1)
_cell_angle_beta                 90.062(1)
_cell_angle_gamma                116.424(1)
_cell_formula_units_Z            4
_cell_length_a                   9.5965(2)
_cell_length_b                   10.3127(3)
_cell_length_c                   17.1393(5)
_cell_measurement_reflns_used    66341
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.23
_cell_volume                     1502.82(7)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300(1)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66341
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.202
_exptl_crystal_colour            'clear light colorless'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             584.0
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.2300
_refine_diff_density_min         -0.2402
_refine_diff_density_rms         0.0405
_refine_ls_d_res_high            0.7107
_refine_ls_d_res_low             9.1370
_refine_ls_goodness_of_fit_ref   1.0938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0938
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0224P)^2^+0.1478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6450
_reflns_number_total             8763
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc04450b2.cif
_cod_data_source_block           TPHN_RT
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'conStr' was changed
to 'constr' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 1575356--1575368.cif.
;
_cod_database_code               1575367
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'