Extremely efficient host selectivity behaviour of stable di-(9-(p-chlorophenyl)xanthen-9-yl) peroxide towards ortho-xylene when crystallized from mixtures of the C8H10 aromatic fraction of crude oil
Barton, Benita; Vorgers, Jarryd A.; Hosten, Eric C.; CrystEngComm 28 (2026) 1658–1668; doi:10.1039/D6CE00042H

data_7251542
_publ_section_title
;
 Extremely efficient host selectivity behaviour of stable
 di-(9-(p-chlorophenyl)xanthen-9-yl) peroxide towards ortho-xylene when
 crystallized from mixtures of the C8H10 aromatic fraction of crude oil
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1658
_journal_page_last               1668
_journal_paper_doi               10.1039/D6CE00042H
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C38 H24 Cl2 O4, C8 H10'
_chemical_formula_sum            'C46 H34 Cl2 O4'
_chemical_formula_weight         721.63
_chemical_name_systematic
;
1(9,9'-peroxybis(9-(4-chlorophenyl)-9H-xanthene)):1(O xylene) 
;
_chemical_temperature_decomposition 486.15
_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-2019/3
_audit_update_record
;
2025-09-30 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                64.5859(12)
_cell_angle_beta                 75.1697(12)
_cell_angle_gamma                65.7342(11)
_cell_formula_units_Z            1
_cell_length_a                   9.4967(3)
_cell_length_b                   9.9640(4)
_cell_length_c                   11.4322(4)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.36
_cell_volume                     886.59(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service V6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (H\"ubschle, 2011)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            73285
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             70
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.434
_exptl_crystal_size_min          0.337
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0315P)^2^+0.4626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3704
_reflns_number_total             4408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00042h2.cif
_cod_data_source_block           cq177
_cod_depositor_comments
'Adding full bibliography for 7251541--7251543.cif.'
_cod_database_code               7251542
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.927
_exptl_absorpt_special_details
'Additional spherical absorption correction applied with mu*r =  0.20'
_shelx_res_checksum              58019
_shelx_hkl_checksum              35392