Comparing the host behaviour of N,N′-bis(9-phenyl-9-thioxanthenyl)ethylenediamine and N,N′-bis(9-phenyl-9-xanthenyl)ethylenediamine in the presence of various alkylated aromatic and aniline guests: crystal engineering considerations
Barton, Benita; de Jager, Lize; Hosten, Eric C.; CrystEngComm 21 (2019) 4387–; doi:10.1039/C9CE00823C

data_7232943
_publ_section_title
;
 Comparing the host behaviour of
 N,N&#x2032;-bis(9-phenyl-9-thioxanthenyl)ethylenediamine and
 N,N&#x2032;-bis(9-phenyl-9-xanthenyl)ethylenediamine in the presence of
 various alkylated aromatic and aniline guests: crystal engineering
 considerations
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4387
_journal_paper_doi               10.1039/C9CE00823C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C40 H32 N2 S2, C7 H9 N'
_chemical_formula_sum            'C47 H41 N3 S2'
_chemical_formula_weight         711.95
_chemical_melting_point          451.15
_chemical_name_common
'N,N-bis(9-phenyl-9-thioxanthenyl)ethylenediamine: N-methylaniline (1:1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-27 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                84.174(3)
_cell_angle_beta                 86.227(3)
_cell_angle_gamma                70.040(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5138(7)
_cell_length_b                   13.5904(9)
_cell_length_c                   13.7298(9)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.50
_cell_volume                     1833.4(2)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (H\"ubschle, 2011)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9526
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.539
_exptl_crystal_size_min          0.499
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0436P)^2^+0.6862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7547
_reflns_number_total             9100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00823c2.cif
_cod_data_source_block           ha387
_cod_depositor_comments
'Adding full bibliography for 7232939--7232944.cif.'
_cod_database_code               7232943
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              79697