Some thioether-ketones and their related derivatives
O'Connor, Molly A.; Pavlishchuk, Anna V.; Butcher, Raymond J.; Pavlishchuk, Vitaly V.; Addison, Anthony W.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004037

data_2023508
_publ_section_title
;
 Some thioether-ketones and their related derivatives
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004037
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C30 H32 N6 S2'
_chemical_formula_moiety         'C30 H32 N6 S2'
_chemical_formula_sum            'C30 H32 N6 S2'
_chemical_formula_weight         540.73
_chemical_name_common
;
Prpsb, 1,10-bis(2'-pyridylhydrazono)-3,8-dithia-1,10-diphenyldecane
;
_chemical_name_systematic
2-[(2<i>E</i>,12<i>E</i>)-3,12-Diphenyl-14-(pyridin-2-yl)-5,10-dithia-1,2,13,14-tetraazatetradeca-2,12-dien-1-yl]pyridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 99.789(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3442(4)
_cell_length_b                   24.9746(18)
_cell_length_c                   10.3552(7)
_cell_measurement_reflns_used    8046
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.58
_cell_volume                     1361.98(17)
_computing_cell_refinement
;
APEX2 (Bruker, 2012
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
APEX2 (Bruker, 2012
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19288
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         2.156
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1212P)^2^+0.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                3484
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2055.cif
_cod_data_source_block           Prpsb
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023508
_shelx_hkl_checksum              38690
_shelx_res_checksum              75701