Metallocenium salts as tunable dopants for enhanced efficiency of perovskite solar cells
Webb, Thomas; Vanin, Francesco; Gao, Danpeng; Zhu, Lei; Tremlett, William D. J.; Azaden, Amanz; Rodgers, Alice; Jacoutot, Polina; White, Andrew J. P.; Islam, M. Saiful; Long, Nicholas J.; Zhu, Zonglong; Haque, Saif A.; Energy & Environmental Science 19 (2026) 605–618; doi:10.1039/D5EE05482F

data_1576544
_publ_section_title
;
 Metallocenium salts as tunable dopants for enhanced efficiency of
 perovskite solar cells
;
_journal_issue                   2
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              605
_journal_page_last               618
_journal_paper_doi               10.1039/D5EE05482F
_journal_volume                  19
_journal_year                    2026
_chemical_formula_moiety         'C10 H10 Fe, C2 F6 N O4 S2'
_chemical_formula_sum            'C12 H10 F6 Fe N O4 S2'
_chemical_formula_weight         466.18
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.316(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3394(5)
_cell_length_b                   14.4078(3)
_cell_length_c                   16.6288(6)
_cell_measurement_reflns_used    10724
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.5330
_cell_measurement_theta_min      2.7870
_cell_volume                     3413.3(2)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7671
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0444P)^2^+4.0249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5379
_reflns_number_total             7671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ee05482f2.cif
_cod_data_source_block           FcTFSI
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576544
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              4570
_shelx_hkl_checksum              67702