Ferrocene unit substitution in nickel(II) porphyrin(2.1.2.1) induces an extremely low oxygen evolution reaction overpotential.
Jiang, Tao; Hu, Yiping; Liang, Sihan; Qiu, Fengxian; Huang, Hongliang; Zhou, Mingbo; Xue, Songlin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8580–8585; doi:10.1039/d5dt00580a

data_7719044
_publ_section_title
;
 Ferrocene unit substitution in nickel(II) porphyrin(2.1.2.1) induces an
 extremely low oxygen evolution reaction overpotential.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8580
_journal_page_last               8585
_journal_paper_doi               10.1039/d5dt00580a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C50 H34 Fe2 N4 Ni'
_chemical_formula_sum            'C50 H34 Fe2 N4 Ni'
_chemical_formula_weight         861.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-01
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.602(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5014(3)
_cell_length_b                   25.4039(6)
_cell_length_c                   13.9123(4)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      55.9470
_cell_measurement_theta_min      3.0240
_cell_volume                     3915.12(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -19.00  72.00   0.50    0.05    --   -0.78  57.00   0.00  182
  2  \w    -93.00  -1.00   0.50    0.20    --  -70.02  57.00   0.00  184
  3  \w    -92.00 -58.00   0.50    0.20    --  -70.02  77.00  60.00   68
  4  \w    -52.00 -27.00   0.50    0.20    --  -70.02  77.00  60.00   50
  5  \w    -60.00   5.00   0.50    0.20    --  -70.02  38.00  60.00  130
  6  \w    -51.00  -4.00   0.50    0.20    --  -70.02  57.00 150.00   94
  7  \w    -93.00 -61.00   0.50    0.20    --  -70.02  57.00 150.00   64
  8  \w   -143.00 -91.00   0.50    0.20    --  -70.02 -99.00 -30.00  104
  9  \w   -140.00 -82.00   0.50    0.20    --  -70.02-125.00  30.00  116
 10  \w   -132.00 -91.00   0.50    0.20    --  -70.02 -99.00 120.00   82
 11  \w     -5.00  35.00   0.50    0.05    --   -0.78 -99.00-150.00   80
 12  \w    -70.00 -38.00   0.50    0.05    --   -0.78 -38.00-150.00   64
 13  \w    -71.00 -20.00   0.50    0.20    --  -70.02 125.00   0.00  102
 14  \w   -141.00 -62.00   0.50    0.20    --  -70.02 -57.00  90.00  158
 15  \w   -125.00 -47.00   0.50    0.20    --  -70.02 -57.00-150.00  156
 16  \w    -14.00  22.00   0.50    0.05    --   -0.78 -38.00-150.00   72
 17  \w     61.00 106.00   0.50    0.20    --   68.46-125.00-150.00   90
 18  \w     63.00 103.00   0.50    0.20    --   68.46-125.00-180.00   80
 19  \w     -6.00  97.00   0.50    0.20    --   68.46 -77.00-150.00  206
 20  \w     -5.00  21.00   0.50    0.20    --   68.46 -99.00 -30.00   52
 21  \w     66.00 106.00   0.50    0.20    --   68.46 -99.00 -30.00   80
 22  \w     58.00 142.00   0.50    0.20    --   68.46  57.00 -30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431771000
_diffrn_orient_matrix_UB_12      -0.0407346000
_diffrn_orient_matrix_UB_13      0.0600496000
_diffrn_orient_matrix_UB_21      -0.0281465000
_diffrn_orient_matrix_UB_22      -0.0324508000
_diffrn_orient_matrix_UB_23      -0.0786788000
_diffrn_orient_matrix_UB_31      0.1094178000
_diffrn_orient_matrix_UB_32      0.0077604000
_diffrn_orient_matrix_UB_33      -0.0142574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.921
_diffrn_reflns_theta_max         52.921
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    6.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0722P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4876
_reflns_number_total             6898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00580a2.cif
_cod_data_source_block           c
_cod_database_code               7719044
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         chonNi
_shelx_estimated_absorpt_t_max   0.547
_shelx_estimated_absorpt_t_min   0.406
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C35(H35), C6(H6), C48(H48), C32(H32), C39(H39), C7(H7), C49(H49),
 C33(H33), C31(H31), C13(H13), C42(H42), C19(H19), C38(H38), C27(H27), C2(H2),
 C17(H17), C3(H3), C43(H43), C9(H9), C12(H12), C22(H22), C8(H8), C44(H44),
 C23(H23), C45(H45), C21(H21), C18(H18), C30(H30), C26(H26), C25(H25), C24(H24),
  C28(H28), C29(H29)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              61112
_shelx_hkl_checksum              79368
_shelx_fab_checksum              84425
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.759
_oxdiff_exptl_absorpt_empirical_full_min 0.227