Hybrid Fullerene-Based Electron Transport Layers Improving the Thermal Stability of Perovskite Solar Cells.
Li, Shu-Hui; Xing, Zhou; Wu, Bao-Shan; Chen, Zuo-Chang; Yao, Yang-Rong; Tian, Han-Rui; Li, Meng-Fan; Yun, Da-Qin; Deng, Lin-Long; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c02119

data_4517596
_publ_section_title
;
 Hybrid Fullerene-Based Electron Transport Layers Improving the Thermal
 Stability of Perovskite Solar Cells.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c02119
_journal_year                    2020
_chemical_formula_moiety         '2(C76 H16), C S2'
_chemical_formula_sum            'C153 H32 S2'
_chemical_formula_weight         1933.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                91.567(5)
_cell_angle_beta                 100.133(6)
_cell_angle_gamma                97.856(7)
_cell_formula_units_Z            1
_cell_length_a                   9.9634(9)
_cell_length_b                   10.4671(8)
_cell_length_c                   19.4469(10)
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.1590
_cell_measurement_theta_min      4.5560
_cell_volume                     1975.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega  -48.00   37.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   29.0000  -11.0000 85

  2 omega  -88.00   -5.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  125.0000   30.0000 83

  3 omega -116.00  -14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -37.0000 -180.0000 102

  4 omega  143.00  169.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   30.0000  120.0000 26

  5 omega   68.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   30.0000  120.0000 53

  6 omega   29.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -61.0000  120.0000 90

  7 omega   69.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609 -125.0000   60.0000 48

  8 omega   41.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609 -125.0000  150.0000 54

  9 omega   18.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -45.0000  -60.0000 71

 10 omega   64.00  123.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -77.0000 -150.0000 59

 11 omega   85.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609 -125.0000 -180.0000 31

 12 omega   21.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -77.0000 -150.0000 26

 13 omega   13.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000 -150.0000 76

 14 omega   38.00  173.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   15.0000 -150.0000 135

 15 omega  111.00  156.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000 -180.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1289482000
_diffrn_orient_matrix_UB_12      -0.0992472000
_diffrn_orient_matrix_UB_13      0.0008239000
_diffrn_orient_matrix_UB_21      0.0923852000
_diffrn_orient_matrix_UB_22      -0.0987961000
_diffrn_orient_matrix_UB_23      0.0306779000
_diffrn_orient_matrix_UB_31      -0.0054655000
_diffrn_orient_matrix_UB_32      0.0502538000
_diffrn_orient_matrix_UB_33      0.0745136000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12195
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.733
_diffrn_reflns_theta_max         65.733
_diffrn_reflns_theta_min         4.270
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     1200
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0937
_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^)+(0.1265P)^2^+4.7176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4773
_reflns_number_total             6622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c02119_si_002.cif
_cod_data_source_block           exp_2107
_cod_database_code               4517596
_shelx_shelxl_version_number     2018/1
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C19A \\sim C18A \\sim C17A \\sim C6A \\sim C7A \\sim C8A \\sim
C24A \\sim C26A \\sim C25A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim
C13A \\sim C14A \\sim C15A \\sim C16A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim
C48A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C56A \\sim C57A \\sim
C58A \\sim C59A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim
C54A \\sim C55A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim
C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006
C1B \\sim C9B \\sim C10B \\sim C11B \\sim C12B \\sim C2B \\sim C3B \\sim C4B
\\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C24B \\sim C25B \\sim C43B \\sim
C44B \\sim C45B \\sim C27B \\sim C26B \\sim C28B \\sim C29B \\sim C47B \\sim
C48B \\sim C31B \\sim C30B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim
C17B \\sim C19B \\sim C18B \\sim C36B \\sim C37B \\sim C38B \\sim C20B \\sim
C21B \\sim C22B \\sim C23B \\sim C42B \\sim C46B \\sim C32B \\sim C33B \\sim
C50B \\sim C51B \\sim C52B \\sim C35B \\sim C34B \\sim C39B \\sim C40B \\sim
C41B \\sim C56B \\sim C57B \\sim C58B \\sim C59B \\sim C49B \\sim C53B \\sim
C54B \\sim C55B \\sim C60B \\sim C61B \\sim C62B \\sim C63B \\sim C64B \\sim
C65B \\sim C70B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(C68B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C1B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=
 Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(C24B)=Sof(C25B)=Sof(C43B)=Sof(C44B)=
 Sof(C45B)=Sof(C27B)=Sof(C26B)=Sof(C28B)=Sof(C29B)=Sof(C47B)=Sof(C48B)=
 Sof(C31B)=Sof(C30B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(C17B)=
 Sof(C19B)=Sof(C18B)=Sof(C36B)=Sof(C37B)=Sof(C38B)=Sof(C20B)=Sof(C21B)=
 Sof(C22B)=Sof(C23B)=Sof(C42B)=Sof(C46B)=Sof(C32B)=Sof(C33B)=Sof(C50B)=
 Sof(C51B)=Sof(C52B)=Sof(C35B)=Sof(C34B)=Sof(C39B)=Sof(C40B)=Sof(C41B)=
 Sof(C56B)=Sof(C57B)=Sof(C58B)=Sof(C59B)=Sof(C49B)=Sof(C53B)=Sof(C54B)=
 Sof(C55B)=Sof(C60B)=Sof(C61B)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=
 Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(C65B)=Sof(C70B)=
 Sof(H70B)=Sof(C69B)=Sof(H69B)=Sof(C68B)=Sof(H68B)=Sof(C67B)=Sof(H67B)=
 Sof(C66B)=Sof(H66B)=1-FVAR(1)
 Sof(C1A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=
 Sof(C5A)=Sof(C19A)=Sof(C18A)=Sof(C17A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C24A)=
 Sof(C26A)=Sof(C25A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C13A)=
 Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=
 Sof(C42A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=
 Sof(C31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(C38A)=Sof(C39A)=Sof(C40A)=Sof(C41A)=Sof(C56A)=Sof(C57A)=Sof(C58A)=
 Sof(C59A)=Sof(C49A)=Sof(C50A)=Sof(C51A)=Sof(C52A)=Sof(C53A)=Sof(C54A)=
 Sof(C55A)=Sof(C60A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=
 Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(C65A)=Sof(C66A)=
 Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=
 Sof(C70A)=Sof(H70A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C62A(H62A,H62B), C63A(H63A,H63B), C64A(H64A,H64B), C62B(H62C,H62D), C63B(H63C,
 H63D), C64B(H64C,H64D)
4.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C66A(H66A), C67A(H67A),
 C68A(H68A), C69A(H69A), C70A(H70A), C70B(H70B), C69B(H69B), C68B(H68B),
 C67B(H67B), C66B(H66B)
4.c Fitted pentagon refined as free rotating group:
 C4A(C5A,C19A,C18A,C17A), C29B(C47B,C48B,C31B,C30B)
4.d Fitted hexagon refined as free rotating group:
 C71(C72,C73,C74,C75,C76), C65A(C66A,C67A,C68A,C69A,C70A), C25B(C43B,C44B,C45B,
 C27B,C26B), C19B(C18B,C36B,C37B,C38B,C20B), C33B(C50B,C51B,C52B,C35B,C34B),
 C65B(C70B,C69B,C68B,C67B,C66B)
;
_olex2_date_sample_data_collection 2016-10-10
_olex2_submission_special_instructions 'No special instructions were received'