Selectivity behaviour of two roof-shaped host compounds in the presence of xylene and ethylbenzene guest mixtures
Barton, Benita; Barnardo, Brandon; Hosten, Eric C.; CrystEngComm 23 (2021) 7278–7288; doi:10.1039/D1CE01149A

data_7243568
_publ_section_title
;
 Selectivity behaviour of two roof-shaped host compounds in the presence
 of xylene and ethylbenzene guest mixtures
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7278
_journal_page_last               7288
_journal_paper_doi               10.1039/D1CE01149A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 Cl2 O, C8 H10'
_chemical_formula_sum            'C37 H32 Cl2 O'
_chemical_formula_weight         563.52
_chemical_melting_point          397.15
_chemical_name_systematic
;
\a,\a-Bis(p-chlorophenyl)-9,10-dihydro-9,10-ethanoanthracene-11-methanol
;
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                67.795(9)
_cell_angle_beta                 71.424(8)
_cell_angle_gamma                72.877(9)
_cell_formula_units_Z            2
_cell_length_a                   10.3172(19)
_cell_length_b                   12.742(2)
_cell_length_c                   13.082(2)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.48
_cell_volume                     1479.3(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)'
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'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (H\"ubschle, 2011)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61561
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.519
_diffrn_reflns_theta_min         1.729
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.474
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
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_refine_ls_number_reflns         7386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0546P)^2^+0.4863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5264
_reflns_number_total             7386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01149a2.cif
_cod_data_source_block           ja166
_cod_depositor_comments
'Adding full bibliography for 7243566--7243569.cif.'
_cod_original_cell_volume        1479.4(5)
_cod_database_code               7243568
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              77228
_shelx_hkl_checksum              65026