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_7717920
_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         'C60 H36 Fe N10 S2, C H2 Cl2'
_chemical_formula_sum            'C61 H38 Cl2 Fe N10 S2'
_chemical_formula_weight         1101.88
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-12
_audit_creation_method
;
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                114.981(5)
_cell_angle_beta                 97.046(6)
_cell_angle_gamma                101.320(6)
_cell_formula_units_Z            2
_cell_length_a                   12.155(3)
_cell_length_b                   14.292(3)
_cell_length_c                   16.758(4)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.46
_cell_volume                     2517.4(10)
_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  (Sheldrick, 2015)'
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39556
_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         28.373
_diffrn_reflns_theta_min         2.650
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.9069.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.167
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1088P)^2^+6.7088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9921
_reflns_number_total             12571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03253e2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
'Adding full bibliography for 7717920--7717921.cif.'
_cod_original_cell_volume        2517.5(9)
_cod_database_code               7717920
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.773
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C22(H22), C23(H23), C2(H2), C5(H5), C60(H60), C10(H10), C9(H9),
 C50(H50), C3(H3), C26(H26), C4(H4), C12(H12), C36(H36), C13(H13), C58(H58),
 C59(H59), C57(H57), C29(H29), C49(H49), C32(H32), C39(H39), C33(H33), C17(H17),
  C15(H15), C16(H16), C27(H27), C34(H34), C35(H35), C28(H28), C42(H42),
 C40(H40), C47(H47), C46(H46), C43(H43), C45(H45)
;
_shelx_res_checksum              41084
_olex2_submission_special_instructions 'No special instructions were received'