C–H hydrogen bond and halogen bond directed self-assembly of ethereal podands and C–X⋯F−/HF2− halogen bonding in solution
Dutta, Dipjyoti; Gogoi, Anamika; Dutta, Rupjyoti; Harmalkar, Sarvesh S.; Lama, Prem; Dey, Sandeep Kumar; CrystEngComm 25 (2023) 5650–5659; doi:10.1039/D3CE00599B

data_7247314
_publ_section_title
;
 C--H hydrogen bond and halogen bond directed self-assembly of ethereal
 podands and C--X&#x22EF;F&#x2212;/HF2&#x2212; halogen bonding in solution
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5650
_journal_page_last               5659
_journal_paper_doi               10.1039/D3CE00599B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C30 H27 Cl3 O3'
_chemical_formula_weight         541.87
_chemical_melting_point          543
_chemical_name_systematic        1,3,5-tris(4-chloro-phenoxymethyl)mesitylene
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                75.714(3)
_cell_angle_beta                 89.665(3)
_cell_angle_gamma                77.614(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4393(10)
_cell_length_b                   11.7938(12)
_cell_length_c                   12.8424(12)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.54
_cell_volume                     1351.5(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56924
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.540
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone ethanol'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.7027
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0601P)^2^+1.2764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             6718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00599b2.cif
_cod_data_source_block           POD_Cl
_cod_depositor_comments
'Adding full bibliography for 7247314--7247317.cif.'
_cod_database_code               7247314
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              94996