Pyridine-Functionalized Fullerene Electron Transport Layer for Efficient Planar Perovskite Solar Cells.
Liu, Hao-Ran; Li, Shu-Hui; Deng, Lin-Long; Wang, Ze-Yu; Xing, Zhou; Rong, Xiang; Tian, Han-Rui; Li, Xin; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun; ACS applied materials & interfaces 11 (2019) 23982–23989; doi:10.1021/acsami.9b03304

data_4514463
_publ_section_title
;
 Pyridine-Functionalized Fullerene Electron Transport Layer for Efficient
 Planar Perovskite Solar Cells.
;
_journal_issue                   27
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              23982
_journal_page_last               23989
_journal_paper_doi               10.1021/acsami.9b03304
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C S2, C70 H11 N O2'
_chemical_formula_sum            'C71 H11 N O2 S2'
_chemical_formula_weight         973.93
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.345(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0401(4)
_cell_length_b                   23.4802(11)
_cell_length_c                   16.1398(6)
_cell_measurement_reflns_used    8116
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      65.7810
_cell_measurement_theta_min      4.6310
_cell_volume                     3803.8(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega  -95.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6231  125.0000 -150.0000 77

  2 omega -111.00  -19.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6231  -37.0000  -60.0000 92

  3 omega  -32.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6231   37.0000  120.0000 65

  4 omega  -83.00  -31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6231  -37.0000    0.0000 52

  5 omega   68.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6231 -125.0000  -30.0000 27

  6 omega   68.00  163.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050   77.0000  -60.0000 95

  7 omega   60.00   86.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050   77.0000    0.0000 26

  8 omega  109.00  135.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050  125.0000 -180.0000 26

  9 omega   18.00   98.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050  -45.0000   60.0000 80

 10 omega   18.00  106.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050  -61.0000 -150.0000 88

 11 omega   64.00  158.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050   77.0000   30.0000 94

 12 omega   16.00  122.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050  -77.0000   30.0000 106

 13 omega   24.00  121.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050 -125.0000 -120.0000 97

 14 omega   62.00  150.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050   61.0000    0.0000 88

 15 omega  100.00  157.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       90.1050   53.0000  -91.0000 57
;
_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      0.0229569000
_diffrn_orient_matrix_UB_12      0.0409232000
_diffrn_orient_matrix_UB_13      0.0736838000
_diffrn_orient_matrix_UB_21      0.1427266000
_diffrn_orient_matrix_UB_22      0.0114960000
_diffrn_orient_matrix_UB_23      -0.0287248000
_diffrn_orient_matrix_UB_31      -0.0517423000
_diffrn_orient_matrix_UB_32      0.0499651000
_diffrn_orient_matrix_UB_33      -0.0534597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26021
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        65.995
_diffrn_reflns_theta_max         65.995
_diffrn_reflns_theta_min         3.323
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.742
_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    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0968P)^2^+1.4354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4860
_reflns_number_total             6498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b03304_si_002.cif
_cod_data_source_block           exp_4179
_cod_database_code               4514463
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.704
_reflns_odcompleteness_completeness 99.95
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C69(H69A,H69B)
2.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C63(H63), C64(H64), C65(H65)
2.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C)
;
_shelx_res_checksum              90777
_shelx_hkl_checksum              99627
_olex2_date_sample_data_collection 2017-09-18
_olex2_submission_special_instructions 'No special instructions were received'