Bis(formazanate) iron(II) complexes as cathode materials for one-compartment H<sub>2</sub>O<sub>2</sub> fuel cells.
Birara, Sunita; Majumder, Moumita; Metre, Ramesh K.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4120–4134; doi:10.1039/d4dt03253e

data_7717921
_publ_section_title
;
 Bis(formazanate) iron(II) complexes as cathode materials for
 one-compartment H<sub>2</sub>O<sub>2</sub> fuel cells.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4120
_journal_page_last               4134
_journal_paper_doi               10.1039/d4dt03253e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C54 H34 Cl2 Fe N10 O2 S2'
_chemical_formula_sum            'C54 H34 Cl2 Fe N10 O2 S2'
_chemical_formula_weight         1045.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-12
_audit_creation_method
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-08-08 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.7710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2395(4)
_cell_length_b                   31.2736(10)
_cell_length_c                   13.8511(5)
_cell_measurement_reflns_used    73504
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.360
_cell_measurement_theta_min      2.391
_cell_volume                     4521.4(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0576
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.391
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8633.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+4.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9060
_reflns_number_total             11259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03253e2.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
'Adding full bibliography for 7717920--7717921.cif.'
_cod_database_code               7717921
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.753
_shelx_estimated_absorpt_t_min   0.753
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C23(H23), C29(H29), C40(H40), C47(H47), C5(H5), C20(H20),
 C24(H24), C16(H16), C30(H30), C32(H32), C53(H53), C43(H43), C36(H36), C46(H46),
  C45(H45), C26(H26), C51(H51), C38(H38), C50(H50), C13(H13), C19(H19),
 C17(H17), C44(H44), C18(H18), C39(H39), C9(H9), C37(H37), C25(H25), C52(H52),
 C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              3695
_olex2_submission_special_instructions 'No special instructions were received'