Enhancing the hydrogen evolution activity of diiron molecular electrocatalysts by modulating the substituent effect of carbon nanotubes.
Zhao, Pei-Hua; Wang, Shao-Jie; Wei, Fan-Zeng; Su, Xue; Gao, Hui; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7315–7324; doi:10.1039/d5dt00138b

data_7718450
_publ_section_title
;
 Enhancing the hydrogen evolution activity of diiron molecular
 electrocatalysts by modulating the substituent effect of carbon
 nanotubes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7315
_journal_page_last               7324
_journal_paper_doi               10.1039/d5dt00138b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C17 H11 Fe2 N O9 S2'
_chemical_formula_sum            'C17 H11 Fe2 N O9 S2'
_chemical_formula_weight         549.09
_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     heavy
_audit_creation_date             2025-01-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.398(2)
_cell_angle_beta                 109.325(2)
_cell_angle_gamma                91.029(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9906(4)
_cell_length_b                   9.5508(4)
_cell_length_c                   13.0824(6)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.40
_cell_volume                     1059.79(8)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         2.133
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1145 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8413. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0291P)^2^+0.2918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5632
_reflns_number_total             6429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00138b2.cif
_cod_data_source_block           mo_241221lu_lgpz0549640_zcs_0m
_cod_depositor_comments          'Adding full bibliography for 7718450.cif.'
_cod_database_code               7718450
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.626
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17)
;
_shelx_res_checksum              67759
_shelx_hkl_checksum              81270
_olex2_submission_special_instructions 'No special instructions were received'