Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3'-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione)
Cordero Giménez, Keysha T.; Soto Díaz, Victoria Y.; González Espiet, Jean C.; Levín Flores, Alexis; Bas Concepción, Jesbaniris; Rivera Cruz, Kevin E.; Rodríguez Ayala, Dara L.; Piñero Cruz, Dalice M.; Acta Crystallographica Section E 76 (2020) 1427–1432; doi:10.1107/S2056989020010695

data_2243530
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and spectroscopic
 characterization of the di-enol tautomeric form of the compound
 3,3'-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione)
;
_journal_coeditor_code           DX2025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1427
_journal_page_last               1432
_journal_paper_doi               10.1107/S2056989020010695
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C13 H14 O4 S5'
_chemical_formula_moiety         'C13 H14 O4 S5'
_chemical_formula_sum            'C13 H14 O4 S5'
_chemical_formula_weight         394.54
_chemical_name_systematic
(3<i>E</i>,3'<i>E</i>)-3,3'-[(2-Sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(4-hydroxypent-3-en-2-one)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                84.3190(10)
_cell_angle_beta                 83.5740(10)
_cell_angle_gamma                69.1510(10)
_cell_formula_units_Z            2
_cell_length_a                   7.18430(10)
_cell_length_b                   9.91980(10)
_cell_length_c                   12.5230(2)
_cell_measurement_reflns_used    38605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.8680
_cell_measurement_theta_min      3.5510
_cell_volume                     827.11(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SuperNova HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.096
_diffrn_reflns_theta_min         3.559
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.588
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.311
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.5496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                3034
_reflns_number_total             3086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2025sup1.cif
_cod_data_source_block           I
_cod_database_code               2243530
_cod_database_fobs_code          2243530
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.693
_shelx_hkl_checksum              97945
_shelx_res_checksum              66897