Dye-Sensitized Solar Cells based on Fe N-heterocyclic Carbene Photosensitizers with Improved Rod-like Push-Pull Functionality
Lindh, Linnea; Gordivska, Olga; Persson, Samuel; Michaels, Hannes; Fan, Hao; Chabera, Pavel; Rosemann, Nils W.; Gupta, Arvind Kumar; Benesperi, Iacopo; Uhlig, Jens; Prakash, Om; Sheibani, Esmaeil; Kjær, Kasper Skov; Boschloo, Gerrit; Yartsev, Arkady; Freitag, Marina; Lomoth, Reiner; Persson, Petter; Wärnmark, Kenneth; Chemical Science  (2021) –; doi:10.1039/D1SC02963K

data_1565193
_publ_section_title
;
 &#x000D; Dye-Sensitized Solar Cells based on Fe N-heterocyclic Carbene
 Photosensitizers with Improved Rod-like Push-Pull Functionality&#x000D;
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02963K
_journal_year                    2021
_chemical_formula_moiety
'C41 H39 Fe N11 O2, 1.25(Cl), 1.5(F6 P), F P0.25, F2 P0.25'
_chemical_formula_sum            'C41 H39 Cl1.25 F12 Fe N11 O2 P2'
_chemical_formula_weight         1107.93
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-15 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6142(13)
_cell_length_b                   23.6142(13)
_cell_length_c                   18.337(2)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.0410
_cell_measurement_theta_min      3.7190
_cell_volume                     10225.3(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, EosS2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2243
_diffrn_reflns_av_unetI/netI     0.2292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.303
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       plate
_exptl_crystal_F_000             4506
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.1417
_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^)+(0.1362P)^2^+26.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3911
_reflns_number_total             8998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02963k2.cif
_cod_data_source_block           q1
_cod_original_cell_volume        10225.3(16)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1565193
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 P2, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F13, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P5, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F9(0.5) F10(0.5) F11(0.5) F12(0.5) F13(0.5) P3(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C38(H38)
5.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              52465
_shelx_hkl_checksum              64449
_shelx_fab_checksum              61652
_olex2_submission_special_instructions 'No special instructions were received'