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_7244878
_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            'C27 H35 Br2 N7 O7'
_chemical_formula_weight         729.42
_chemical_name_systematic
'tris(4-amino-N-ethylbenzamide)ammonium bromide'
_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   mixed
_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                 93.174(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4743(5)
_cell_length_b                   26.063(2)
_cell_length_c                   16.5870(11)
_cell_measurement_reflns_used    2284
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.90
_cell_measurement_theta_min      2.73
_cell_volume                     3226.2(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0937
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0.5687
_exptl_transmission_factor_min   0.3543
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0100(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0842P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3528
_reflns_number_total             7918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00180b2.cif
_cod_data_source_block           Pod_AL_NH2_Br
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244878
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              44796