The behaviour of two diamino-derived host compounds in cyclohexanone and isomeric methylcyclohexanones
Trollip, Danica B.; Barton, Benita; Caira, Mino R.; Hosten, Eric C.; CrystEngComm 27 (2025) 3279–3294; doi:10.1039/D5CE00298B

data_7250338
_publ_section_title
;
 The behaviour of two diamino-derived host compounds in cyclohexanone and
 isomeric methylcyclohexanones
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3279
_journal_page_last               3294
_journal_paper_doi               10.1039/D5CE00298B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C42 H36 N2 S2, C7 H12 O'
_chemical_formula_sum            'C49 H48 N2 O S2'
_chemical_formula_weight         745.01
_chemical_name_systematic
;
N,N'-bis(9-phenyl-9-thioxanthenyl)-butane-1,4-diamine
;
_chemical_temperature_decomposition 351.85
_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           SHELXL-2019/3
_audit_update_record
;
2025-03-05 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.280(2)
_cell_angle_beta                 101.236(2)
_cell_angle_gamma                115.9147(19)
_cell_formula_units_Z            1
_cell_length_a                   9.2379(5)
_cell_length_b                   9.5888(5)
_cell_length_c                   12.5881(7)
_cell_measurement_reflns_used    8594
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.19
_cell_volume                     970.82(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service V6.2.16'
_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 0.994
_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  0.0767
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.393
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             70
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0457P)^2^+0.7835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4005
_reflns_number_total             4807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00298b2.cif
_cod_data_source_block           aq149
_cod_depositor_comments
'Adding full bibliography for 7250335--7250339.cif.'
_cod_original_cell_volume        970.81(9)
_cod_database_code               7250338
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              3604
_shelx_hkl_checksum              49096