Structure directing roles of weak noncovalent interactions and charge-assisted hydrogen bonds in the self-assembly of solvated podands: Example of an anion-assisted dimeric water capsule
Dey, Sandeep Kumar; Harmalkar, Sarvesh S.; Yadav, Rahul K. H. O.; Lama, Prem; Das, Gopal; CrystEngComm  (2022) –; doi:10.1039/D2CE00180B

data_7244875
_publ_section_title
;
 Structure directing roles of weak noncovalent interactions and
 charge-assisted hydrogen bonds in the self-assembly of solvated podands:
 Example of an anion-assisted dimeric water capsule
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00180B
_journal_year                    2022
_chemical_formula_sum            'C36 H36 O7'
_chemical_formula_weight         580.65
_chemical_name_systematic
'1,3,5-tris(4-formyl phenoxymethyl)mesitylene'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.500(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2648(11)
_cell_length_b                   15.324(2)
_cell_length_c                   24.254(3)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.47
_cell_volume                     3070.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0529P)^2^+4.9838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4537
_reflns_number_total             5404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00180b2.cif
_cod_data_source_block           Pod_Bez_CHO
_cod_original_cell_volume        3070.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244875
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              87478