One System, Three Functions: An Electroactive Reconfigurable Organic Receptor for Adaptive Binding, Information Encoding, and Metal-Free Oxidation
Das, Rajorshi; Seethapathy, Logeshwari; M, Rohith; Hazra, Chinmoy Kumar; Samanta, Jayanta; Pramanik, Susnata; Materials Horizons  (2026) –; doi:10.1039/D5MH02406D

data_1577054
_publ_section_title
;
 One System, Three Functions: An Electroactive Reconfigurable Organic
 Receptor for Adaptive Binding, Information Encoding, and Metal-Free
 Oxidation
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH02406D
_journal_year                    2026
_chemical_formula_moiety         'C20 H30 Fe, F6 P'
_chemical_formula_sum            'C20 H30 F6 Fe P'
_chemical_formula_weight         471.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.327(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.341(2)
_cell_length_b                   8.9089(12)
_cell_length_c                   9.1627(15)
_cell_measurement_reflns_used    390
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      3.07
_cell_volume                     1082.9(3)
_computing_cell_refinement       'SAINT V8.40E (?, 2016)'
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0490
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15517
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         2.403
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9469.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1023
_reflns_number_total             1061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh02406d2.cif
_cod_data_source_block           DMFCPF6
_cod_database_code               1577054
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6a(0.5) H6b(0.5) H6c(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c)
;
_shelx_res_checksum              69648
_olex2_submission_special_instructions 'No special instructions were received'