The origin of synthons and supramolecular motifs: beyond atoms and functional groups.
Shukla, Rahul; Aubert, Emmanuel; Brezgunova, Mariya; Lebègue, Sébastien; Fourmigué, Marc; Espinosa, Enrique; IUCrJ 12 (2025) –; doi:10.1107/S2052252525001447

data_1574357
_publ_section_title
;
 The origin of synthons and supramolecular motifs: beyond atoms and
 functional groups.
;
_journal_coeditor_code           PEN5012
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252525001447
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C3 H I O S2'
_chemical_formula_sum            'C3 H I O S2'
_chemical_formula_weight         244.06
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                103.946(2)
_cell_angle_beta                 91.017(2)
_cell_angle_gamma                91.983(2)
_cell_formula_units_Z            1
_cell_length_a                   4.09358(10)
_cell_length_b                   5.63601(16)
_cell_length_c                   6.64675(17)
_cell_measurement_reflns_used    1403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.85
_cell_measurement_theta_min      1.77
_cell_volume                     148.687(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Enraf-Nonius diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66473
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         65.780
_diffrn_reflns_theta_min         3.159
_exptl_absorpt_coefficient_mu    5.960
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'[Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             112
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.88
_exptl_transmission_factor_min   0.65
_refine_diff_density_max         2.418
_refine_diff_density_min         -3.201
_refine_diff_density_rms         0.282
_refine_ls_abs_structure_details
;
 Flack x determined using 3669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(11)
_refine_ls_extinction_coef       0.149(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0353
_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^)+0.1370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                8709
_reflns_number_total             10013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pen5012.cif
_cod_data_source_block           I
_cod_database_code               1574357
_shelxl_version_number           2014-3
_shelx_res_checksum              77895
_shelx_hkl_checksum              64352