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_7248273
_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 H30 Cl4 O2, C6 H4 Cl2'
_chemical_formula_sum            'C48 H34 Cl6 O2'
_chemical_formula_weight         855.45
_chemical_melting_point          331.05
_chemical_name_common
'trans- \a,\a,\a',\a'-tetraphenyl-9,10-dihydro-9,10-ethanoanthracene-11,12-dimethanol'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.807(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2360(10)
_cell_length_b                   15.6145(8)
_cell_length_c                   24.0913(10)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.61
_cell_volume                     7869.0(7)
_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 0.998
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9829
_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         28.373
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.745686
_exptl_absorpt_correction_T_min  0.656407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: m-dichlorobenzene'
_exptl_crystal_size_max          0.665
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+12.9357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8170
_reflns_number_total             9829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00113c2.cif
_cod_data_source_block           ma036_tw
_cod_depositor_comments
'Adding full bibliography for 7248272--7248274.cif.'
_cod_original_cell_volume        7869.0(6)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7248273
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.923
_exptl_absorpt_special_details
;  
Additional spherical absorption correction applied with mu*r =  0.2000
Details of twinning from .abs file
;
_shelx_res_checksum              17140