Designing one-compartment H<sub>2</sub>O<sub>2</sub> fuel cell using electroactive phenalenyl-based [Fe<sub>2</sub>(hnmh-PLY)<sub>3</sub>] complex as the cathode material.
Kamboj, Nisha; Dey, Ayan; Birara, Sunita; Majumder, Moumita; Sengupta, Srijan; Metre, Ramesh K.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7152–7162; doi:10.1039/d4dt00134f

data_7715564
_publ_section_title
;
 Designing one-compartment H<sub>2</sub>O<sub>2</sub> fuel cell using
 electroactive phenalenyl-based [Fe<sub>2</sub>(hnmh-PLY)<sub>3</sub>]
 complex as the cathode material.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7152
_journal_page_last               7162
_journal_paper_doi               10.1039/d4dt00134f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H16 N2 O2'
_chemical_formula_sum            'C24 H16 N2 O2'
_chemical_formula_weight         364.39
_chemical_name_systematic        NK_293
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6410(8)
_cell_length_b                   13.252(3)
_cell_length_c                   27.377(5)
_cell_measurement_reflns_used    5089
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.71
_cell_volume                     1683.8(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1155
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         2.139
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1690 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.7102.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 1000 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0862P)^2^+0.4489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3184
_reflns_number_total             4229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00134f2.cif
_cod_data_source_block           hnmh-PLYH2
_cod_depositor_comments
;
Adding full bibliography for 7715563--7715564.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C96 H64 N8 O8'
_cod_original_formula_weight         1457.55
_cod_original_formula_moiety         '4(C24 H16 N2 O2)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1683.8(5)
_cod_database_code               7715564
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C008(H008), C009(H009), C00A(H00A), C00D(H00D), C00E(H00E),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S)
1.b Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_shelx_res_checksum              25774
_olex2_submission_special_instructions 'No special instructions were received'