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_7251219
_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         '2(C40 H30 Cl2 N2 S2), C6 H7 N'
_chemical_formula_sum            'C86 H67 Cl4 N5 S4'
_chemical_formula_weight         1440.48
_chemical_name_systematic
;
N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)-ethylenediamine
;
_chemical_temperature_decomposition 343.05
_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
_audit_update_record
;
2025-06-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0705(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4379(12)
_cell_length_b                   11.5895(6)
_cell_length_c                   44.419(2)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.30
_cell_volume                     14069.6(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (H\"ubschle, 2011)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            435231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.816
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             70
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1803
_refine_ls_number_reflns         28785
_refine_ls_number_restraints     679
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0783P)^2^+24.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23148
_reflns_number_total             28785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00969c2.cif
_cod_data_source_block           cq115
_cod_original_cell_volume        14069.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251219
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.958
_exptl_absorpt_special_details
'Additional spherical absorption correction applied with mu*r =  0.20'
_shelx_res_checksum              72550