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_1565189
_publ_section_title
;
 &#x000D; Dye-Sensitized Solar Cells based on Fe N-heterocyclic Carbene
 Photosensitizers with Improved Rod-like Push-Pull Functionality&#x000D;
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02963K
_journal_year                    2021
_chemical_formula_moiety         'C54 H52 Fe N12, 2(F6 P), 4(C H2 Cl2)'
_chemical_formula_sum            'C58 H60 Cl8 F12 Fe N12 P2'
_chemical_formula_weight         1554.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-19 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.530(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7153(5)
_cell_length_b                   18.5782(7)
_cell_length_c                   19.4324(8)
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.0050
_cell_measurement_theta_min      3.5900
_cell_volume                     3500.8(3)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34757
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.453
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0453P)^2^+6.3907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5050
_reflns_number_total             6154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02963k2.cif
_cod_data_source_block           FeCAB_N1
_cod_database_code               1565189
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.830
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F2 \\sim P1-F2A
 with sigma of 0.02
 P1-F1 \\sim P1-F1A
 with sigma of 0.02
 P1-F3 \\sim P1-F3A
 with sigma of 0.02
 P1-F4 \\sim P1-F4A
 with sigma of 0.02
 P1-F5 \\sim P1-F5A
 with sigma of 0.02
 P1-F6 \\sim P1-F6A
 with sigma of 0.02
3. Others
 Sof(F4A)=Sof(F2A)=Sof(F6A)=Sof(F5A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F2)=Sof(F1)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C6(H6), C3(H3), C7(H7), C4(H4), C23(H23), C24(H24),
 C28(H28), C27(H27), C12(H12), C11(H11), C17(H17), C16(H16)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C13(H13A,H13B,H13C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97566
_shelx_hkl_checksum              49399
_shelx_fab_checksum              24319
_olex2_submission_special_instructions 'No special instructions were received'