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_7715563
_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         'C72 H42 Fe2 N6 O6'
_chemical_formula_sum            'C72 H42 Fe2 N6 O6'
_chemical_formula_weight         1198.85
_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_date             2023-10-28
_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                81.353(4)
_cell_angle_beta                 77.826(4)
_cell_angle_gamma                67.397(4)
_cell_formula_units_Z            2
_cell_length_a                   13.2008(16)
_cell_length_b                   15.706(2)
_cell_length_c                   16.0595(17)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.41
_cell_volume                     2995.9(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.959
_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  0.0518
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48330
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.559
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8946.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    30.220
_exptl_crystal_description       block
_exptl_crystal_F_000             29608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10741
_reflns_number_total             14644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00134f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2025-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

The original formula is absurd. It has been changed to be consistent
with the moiety formula.

;
_cod_original_formula_sum            'C750 H1200 Fe2 N150 O75'
_cod_original_formula_weight         13630.23
_cod_original_formula_moiety         '0.5(C72 H42 Fe2 N6 O6)'
_cod_original_formula_units_Z            4
_cod_database_code               7715563
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C50(H50), C61(H61), C63(H63), C72(H72), C3(H3), C2(H2), C64(H64), C28(H28),
 C47(H47), C52(H52), C29(H29), C53(H53), C16(H16), C44(H44), C41(H41), C42(H42),
  C20(H20), C15(H15), C33(H33), C55(H55), C19(H19), C66(H66), C56(H56), C5(H5),
 C18(H18), C46(H46), C69(H69), C31(H31), C67(H67), C58(H58), C45(H45), C7(H7),
 C32(H32), C57(H57), C6(H6), C68(H68), C10(H10), C9(H9), C22(H22), C23(H23),
 C36(H36), C35(H35)
;
_shelx_res_checksum              89904
_shelx_fab_checksum              3715
_olex2_submission_special_instructions 'No special instructions were received'