Chloro-containing host compounds with fused tricyclic moieties and diamino linkers: host ability and affinity behaviour in pyridine/methylpyridines
Trollip, Danica B.; Barton, Benita; Caira, Mino R.; Hosten, Eric Cyriel; CrystEngComm  (2025) –; doi:10.1039/D5CE00969C

data_7251212
_publ_section_title
;
 Chloro-containing host compounds with fused tricyclic moieties and
 diamino linkers: host ability and affinity behaviour in
 pyridine/methylpyridines
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00969C
_journal_year                    2025
_chemical_formula_moiety         'C40 H30 Cl2 N2 S2, C6 H7 N'
_chemical_formula_sum            'C46 H37 Cl2 N3 S2'
_chemical_formula_weight         766.80
_chemical_melting_point          'solvent release at 344 K'
_chemical_name_common            none
_chemical_name_systematic
'N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)ethylenediamine 3-methylpyridine clathrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.231(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1499(16)
_cell_length_b                   10.8322(16)
_cell_length_c                   28.141(4)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.30
_cell_volume                     3693.5(9)
_computing_cell_refinement
'SAINT V8.40A, Bruker AXS Inc.Madison (WI), USA.'
_computing_data_collection       'Apex3 v2019.1-0, Bruker (2019).'
_computing_data_reduction
'SAINT V8.40A, Bruker AXS Inc.Madison (WI), USA.'
_computing_molecular_graphics
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-Version 2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean n/a
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE SCXRD diffractometer'
_diffrn_measurement_method       'omega-and phi-scans, width 0.80 deg.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            159150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         2.015
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.7383
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 3-methylpyridine'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0372P)^2^+2.8604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7923
_reflns_number_total             9243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00969c2.cif
_cod_data_source_block           C_SCl3MP
_cod_original_cell_volume        3693.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251212
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              61869