Mixed Fullerene Electron Transport Layers with Fluorocarbon Chains Assembling on the Surface: A Moisture-Resistant Coverage for Perovskite Solar Cells.
Xing, Zhou; Li, Shu-Hui; Xie, Fang-Fang; Xu, Piao-Yang; Deng, Lin-Long; Zhong, Xinxian; Xie, Su-Yuan; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c10074

data_4517877
_publ_section_title
;
 Mixed Fullerene Electron Transport Layers with Fluorocarbon Chains
 Assembling on the Surface: A Moisture-Resistant Coverage for Perovskite
 Solar Cells.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c10074
_journal_year                    2020
_chemical_formula_moiety         'C6 H4 Cl2, 2(C73 H13 F3 O2)'
_chemical_formula_sum            'C152 H30 Cl2 F6 O4'
_chemical_formula_weight         2104.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6518(5)
_cell_length_b                   17.7950(3)
_cell_length_c                   19.3911(4)
_cell_measurement_reflns_used    13705
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.8960
_cell_measurement_theta_min      3.5820
_cell_volume                     8302.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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    -31.00  32.00   1.00    1.00    --  -40.57  37.00 -30.00   63
  2  \w    -83.00  20.00   1.00    1.00    --  -40.57  19.00 -90.00  103
  3  \w     57.00  91.00   1.00    1.00    --   40.57-125.00-180.00   34
  4  \w     50.00 108.00   1.00    2.93    --   91.16 -94.00-180.00   58
  5  \w     29.00  90.00   1.00    2.93    --   91.16 -30.00   0.00   61
  6  \w     16.00  93.00   1.00    2.93    --   91.16 -45.00 -60.00   77
  7  \w     58.00 126.00   1.00    2.93    --   91.16  77.00 -90.00   68
  8  \w     95.00 157.00   1.00    2.93    --   91.16 125.00 -30.00   62
  9  \w    108.00 150.00   1.00    2.93    --   91.16 125.00   0.00   42
 10  \w    101.00 160.00   1.00    2.93    --   91.16 125.00-120.00   59
 11  \w     17.00  42.00   1.00    2.93    --   91.16 -45.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305316000
_diffrn_orient_matrix_UB_12      -0.0719013000
_diffrn_orient_matrix_UB_13      0.0140893000
_diffrn_orient_matrix_UB_21      0.0147315000
_diffrn_orient_matrix_UB_22      -0.0371353000
_diffrn_orient_matrix_UB_23      -0.0652365000
_diffrn_orient_matrix_UB_31      0.0544326000
_diffrn_orient_matrix_UB_32      -0.0305699000
_diffrn_orient_matrix_UB_33      0.0465365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32591
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        65.948
_diffrn_reflns_theta_max         65.948
_diffrn_reflns_theta_min         3.409
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         14115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0580
_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^)+(0.1001P)^2^+4.5655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11733
_reflns_number_total             14115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c10074_si_001.cif
_cod_data_source_block           c73f3o2h13
_cod_database_code               4517877
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C152O4F6Cl2H26
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.758
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C68A(H68A,H68B), C69A(H69A,H69B), C70A(H70A,H70B), C72A(H72A,H72B), C68B(H68C,
 H68D), C69B(H69C,H69D), C70B(H70C,H70D), C72B(H72C,H72D)
2.b Aromatic/amide H refined with riding coordinates:
 C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C63A(H63A), C64A(H64A), C65A(H65A),
 C66A(H66A), C67A(H67A), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B),
 C67B(H67B)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.219
_oxdiff_exptl_absorpt_empirical_full_min 0.563