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_4517597
_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         'S4, C72 H14 O2'
_chemical_formula_sum            'C72 H14 O2 S4'
_chemical_formula_weight         1039.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.934(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.3892(5)
_cell_length_b                   17.9795(4)
_cell_length_c                   19.0562(4)
_cell_measurement_reflns_used    34996
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.9060
_cell_measurement_theta_min      2.3830
_cell_volume                     8144.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     24.00 117.00   0.50    0.65    --   46.75  77.00  60.00  186
  2  \w     95.00 126.00   0.50    2.60    --  108.86 122.00  77.00   62
  3  \w     92.00 165.00   0.50    2.60    --  108.86 125.00  30.00  146
  4  \w    142.00 167.00   0.50    2.60    --  108.86 125.00 -60.00   50
  5  \w     98.00 135.00   0.50    2.60    --  108.86 125.00 -60.00   74
  6  \w     80.00 146.00   0.50    2.60    --  108.86 150.00-120.00  132
  7  \w    121.00 173.00   0.50    2.60    --  108.86  37.00-180.00  104
  8  \w     81.00 123.00   0.50    2.60    --  108.86 -19.00 -30.00   84
  9  \w     64.00 100.00   0.50    2.60    --  108.86 -99.00  60.00   72
 10  \w     46.00 106.00   0.50    2.60    --  108.86-122.00  -3.00  120
 11  \w     89.00 114.00   0.50    2.60    --  108.86-125.00 -30.00   50
 12  \w    101.00 127.00   0.50    2.60    --  108.86-138.00 -51.57   52
 13  \w    109.00 134.00   0.50    2.60    --  108.86-150.00-165.00   50
 14  \w     84.00 114.00   0.50    2.60    --  108.86-125.00-150.00   60
 15  \w     54.00  79.00   0.50    0.65    --   46.75-150.00-165.00   50
 16  \w     37.00  64.00   0.50    2.60    --  108.86-125.00-150.00   54
 17  \w     36.00 123.00   0.50    2.60    --  108.86 -37.00 -60.00  174
 18  \w     43.00  70.00   0.50    2.60    --  108.86 -19.00 -30.00   54
 19  \w     48.00 107.00   0.50    2.60    --  108.86 -99.00   0.00  118
 20  \w     39.00  80.00   0.50    2.60    --  108.86-125.00 -30.00   82
 21  \w     30.00  93.00   0.50    0.65    --   46.75-122.00  -3.00  126
 22  \w     36.00 124.00   0.50    2.60    --  108.86 -37.00 120.00  176
 23  \w     37.00 124.00   0.50    2.60    --  108.86 -57.00 150.00  174
 24  \w    -60.00  28.00   0.50    0.65    --  -46.75  19.00-150.00  176
 25  \w    -63.00 -31.00   0.50    2.60    --  -88.50 125.00  30.00   64
 26  \w    -85.00 -55.00   0.50    0.65    --  -46.75 122.00  77.00   60
 27  \w    -85.00 -22.00   0.50    2.60    --  -88.50 122.00  77.00  126
 28  \w    -98.00 -14.00   0.50    2.60    --  -88.50  19.00  30.00  168
 29  \w    -97.00 -60.00   0.50    0.65    --  -46.75 150.00-120.00   74
 30  \w    -90.00 -65.00   0.50    2.60    --  -88.50 150.00-120.00   50
 31  \w   -152.00 -78.00   0.50    2.60    --  -88.50 -37.00   0.00  148
 32  \w   -131.00 -72.00   0.50    2.60    --  -88.50 -57.00  60.00  118
 33  \w    -99.00 -74.00   0.50    0.65    --  -46.75-122.00  -3.00   50
 34  \w   -140.00-115.00   0.50    2.60    --  -88.50-122.00  -3.00   50
 35  \w   -114.00 -40.00   0.50    0.65    --  -46.75 -77.00-120.00  148
 36  \w   -110.00 -85.00   0.50    0.65    --  -46.75-150.00-165.00   50
 37  \w   -113.00 -88.00   0.50    2.60    --  -88.50-150.00-165.00   50
 38  \w   -108.00 -80.00   0.50    0.65    --  -46.75-125.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0518031000
_diffrn_orient_matrix_UB_12      0.0496800000
_diffrn_orient_matrix_UB_13      0.0278881000
_diffrn_orient_matrix_UB_21      0.0384926000
_diffrn_orient_matrix_UB_22      -0.0614383000
_diffrn_orient_matrix_UB_23      -0.0183851000
_diffrn_orient_matrix_UB_31      -0.0060909000
_diffrn_orient_matrix_UB_32      0.0331257000
_diffrn_orient_matrix_UB_33      -0.0759095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.089
_diffrn_reflns_theta_min         3.082
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8526
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1042P)^2^+59.8434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8105
_reflns_number_total             8526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c02119_si_003.cif
_cod_data_source_block           exp_4480
_cod_database_code               4517597
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.708
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B)
3.b Aromatic/amide H refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C66(H66), C67(H67)
3.c Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C)
;
_shelx_res_checksum              96859
_shelx_hkl_checksum              17801
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.560
_oxdiff_exptl_absorpt_empirical_full_min 0.391