Host compounds based on the rigid 9,10-dihydro-9,10-ethanoanthracene framework: selectivity behaviour in mixed isomeric dichlorobenzenes
Barton, Benita; Caira, Mino R.; Senekal, Ulrich; Hosten, Eric C.; CrystEngComm 26 (2024) 1862–1875; doi:10.1039/D4CE00113C

data_7248272
_publ_section_title
;
 Host compounds based on the rigid 9,10-dihydro-9,10-ethanoanthracene
 framework: selectivity behaviour in mixed isomeric dichlorobenzenes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1862
_journal_page_last               1875
_journal_paper_doi               10.1039/D4CE00113C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C42 H34 O2, C6 H4 Cl2'
_chemical_formula_sum            'C48 H38 Cl2 O2'
_chemical_formula_weight         717.68
_chemical_melting_point          'decomp. (guest loss) onset 333 K'
_chemical_name_common            none
_chemical_name_systematic
'trans-alpha, alpha, alpha',alpha'-tetraphenyl-9,10-dihydro-9,10-ethano-anthracene-11,12-dimethanol 1,2-dichlorobenzene clathrate'
_chemical_properties_physical    Heat-sensitive
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.752(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4249(18)
_cell_length_b                   11.7971(18)
_cell_length_c                   24.951(4)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.38
_cell_volume                     3638.8(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-Version 2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean n/a
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE SCXRD diffractometer'
_diffrn_measurement_method       'omega-and phi-scans, width 0.5 deg.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            77693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.641
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.3600
_exptl_absorpt_correction_T_min  0.2851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichlorobenzene'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0578P)^2^+1.4386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6691
_reflns_number_total             9059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00113c2.cif
_cod_data_source_block           3ODICL
_cod_depositor_comments
'Adding full bibliography for 7248272--7248274.cif.'
_cod_original_cell_volume        3638.9(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248272
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.985
_exptl_absorpt_special_details   'appended - end of file'
_shelx_res_checksum              39370