Selective recognition and extraction of arsenate by a urea-functionalized tripodal receptor from competitive aqueous media
Dey, Dr. Sandeep Kumar Kumar; Gil-Hernández, Beatriz; Gobre, Vivekanand V.; Woschko, Dennis; Harmalkar, Sarvesh S.; Gayen, Firdaus Rahaman; Saha, Biswajit; Goswamee, Rajib Lochan; Janiak, Christoph; Dalton Transactions  (2022) –; doi:10.1039/D2DT02281H

data_7711378
_publ_section_title
;
 Selective recognition and extraction of arsenate by a urea-functionalized
 tripodal receptor from competitive aqueous media
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02281H
_journal_year                    2022
_chemical_compound_source        no
_chemical_formula_sum            'C144 H198 As N29 O28'
_chemical_formula_weight         2858.23
_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-2016/6
_audit_update_record
;
2022-05-14 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                87.526(4)
_cell_angle_beta                 84.116(4)
_cell_angle_gamma                82.468(4)
_cell_formula_units_Z            2
_cell_length_a                   17.5033(13)
_cell_length_b                   17.7141(13)
_cell_length_c                   29.548(2)
_cell_measurement_reflns_used    40276
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.743
_cell_measurement_theta_min      2.196
_cell_volume                     9030.5(11)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 4.5 (Brandenburg, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            122362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         0.693
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3044
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethyl sulfoxide'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.279
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1842
_refine_ls_number_reflns         32853
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+24.5281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25931
_reflns_number_total             32853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02281h2.cif
_cod_data_source_block           Trisurea_AsO4_capsule
_cod_original_cell_volume        9030.4(12)
_cod_database_code               7711378
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              83974
_shelx_fab_checksum              53193