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_1576211
_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            'C28 H24 Br N9'
_chemical_formula_weight         566.47
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_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32366
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.984
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_min         2.353
_exptl_absorpt_coefficient_mu    1.565
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0872
_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^)+(0.1311P)^2^+31.5765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1362
_reflns_number_total             1577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04099j2.cif
_cod_data_source_block           Gua_Ind_Br
_cod_depositor_comments
'Adding full bibliography for 1576210--1576213.cif.'
_cod_original_cell_volume        4031.8(15)
_cod_database_code               1576211
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              6508