Anion-driven supramolecular gel: naked-eye detection of picric acid, facilitating <i>in situ</i> formation of gel nanocomposites and enabling solid-state anion exchange.
Moral, Rubi; Pegu, Oiyao Appun; Das, Gopal; Nanoscale 17 (2025) 26845–26854; doi:10.1039/d5nr04099j

data_1576213
_publ_section_title
;
 Anion-driven supramolecular gel: naked-eye detection of picric acid,
 facilitating <i>in situ</i> formation of gel nanocomposites and enabling
 solid-state anion exchange.
;
_journal_issue                   46
_journal_name_full               Nanoscale
_journal_page_first              26845
_journal_page_last               26854
_journal_paper_doi               10.1039/d5nr04099j
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C30 H32 N9 O5 P S'
_chemical_formula_weight         661.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2595(4)
_cell_length_b                   16.3723(8)
_cell_length_c                   29.5080(14)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.42
_cell_volume                     3990.3(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1034
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61785
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    0.165
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0923
_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^)+(0.0522P)^2^+4.8134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                4958
_reflns_number_total             8088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04099j2.cif
_cod_data_source_block           GUA_IND_H2PO4
_cod_depositor_comments
'Adding full bibliography for 1576210--1576213.cif.'
_cod_database_code               1576213
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              53046
_shelx_fab_checksum              37589