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_1565191
_publ_section_title
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 &#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 O4, 2(F6 P)'
_chemical_formula_sum            'C41 H39 F12 Fe N11 O4 P2'
_chemical_formula_weight         1095.62
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.190(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9020(9)
_cell_length_b                   11.0376(8)
_cell_length_c                   39.830(3)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    150
_cell_measurement_theta_max      17.2920
_cell_measurement_theta_min      3.7120
_cell_volume                     4780.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (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)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_av_unetI/netI     0.2130
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            52223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.250
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.1165
_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^)+(0.1668P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3561
_reflns_number_total             8387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02963k2.cif
_cod_data_source_block           ag_sp_53r1_a
_cod_original_cell_volume        4780.1(7)
_cod_database_code               1565191
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.877
_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. Restrained distances
 C39-C40
 1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C40, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C39(H39), C40(H40)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_smtbx_masks_void_probe_radius   0.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              68711
_shelx_hkl_checksum              22123
_shelx_fab_checksum              72544
_olex2_submission_special_instructions 'No special instructions were received'