Comparing the host behaviour of roof-shaped compounds trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid and its dimethyl ester in the presence of mixtures of xylene and ethylbenzene guests
Barton, Benita; Senekal, Ulrich; Hosten, Eric C.; CrystEngComm 23 (2021) 4560–4572; doi:10.1039/D1CE00594D

data_7242954
_publ_section_title
;
 Comparing the host behaviour of roof-shaped compounds
 trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid and its
 dimethyl ester in the presence of mixtures of xylene and ethylbenzene
 guests
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4560
_journal_page_last               4572
_journal_paper_doi               10.1039/D1CE00594D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C20 H18 O4, 0.333(C8 H10)'
_chemical_formula_sum            'C22.67 H21.33 O4'
_chemical_formula_weight         357.73
_chemical_melting_point          381.15
_chemical_name_systematic
'dimethyl-trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate   1,4-xylene'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1712(15)
_cell_length_b                   15.3453(8)
_cell_length_c                   11.4218(8)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.94
_cell_volume                     3710.7(4)
_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 0.999
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            67112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         1.924
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9334
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1515
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,4-xylene'
_exptl_crystal_size_max          0.707
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0753P)^2^+2.4935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3563
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00594d2.cif
_cod_data_source_block           ka081
_cod_depositor_comments
'Adding full bibliography for 7242953--7242954.cif.'
_cod_database_code               7242954
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              11898