Pyridine-functionalized fullerene additive enabling coordination interactions with CH3NH3PbI3 perovskite towards highly efficient bulk heterojunction solar cells
Zhen, Jieming; Zhou, Weiran; Chen, Muqing; Li, Bairu; Jia, Lingbo; Wang, Mingtai; Yang, Shangfeng; Journal of Materials Chemistry A 7 (2019) 2754–; doi:10.1039/C8TA12206G

data_7237257
_publ_section_title
;
 Pyridine-functionalized fullerene additive enabling coordination
 interactions with CH3NH3PbI3 perovskite towards highly efficient bulk
 heterojunction solar cells
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2754
_journal_paper_doi               10.1039/C8TA12206G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C72 H8 Cl N3, 1(C6 H6)'
_chemical_formula_sum            'C78 H14 Cl N3'
_chemical_formula_weight         1028.37
_chemical_name_common            C60-PyP
_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             2018-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-11-16 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9107(3)
_cell_length_b                   10.2319(2)
_cell_length_c                   20.5996(3)
_cell_measurement_reflns_used    8360
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      76.2340
_cell_measurement_theta_min      4.4050
_cell_volume                     4195.74(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_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      212.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.994
_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     50.00  75.00   1.00    2.00    --   48.45  74.00 -70.00   25
  2  \w     87.00 133.00   1.00   10.00    --  107.75  74.00 -70.00   46
  3  \w     95.00 175.00   1.00   10.00    --  107.75  19.00 -90.00   80
  4  \w     95.00 178.00   1.00   10.00    --  107.75  19.00-180.00   83
  5  \w     99.00 172.00   1.00   10.00    --  107.75  37.00-150.00   73
  6  \w     35.00 121.00   1.00   10.00    --  107.75 -19.00   0.00   86
  7  \w     36.00 129.00   1.00   10.00    --  107.75 -74.00 160.00   93
  8  \w    -20.00  65.00   1.00    2.00    --   48.45 -74.00 160.00   85
  9  \w    -70.00  22.00   1.00    2.00    --  -48.45  74.00 -70.00   92
 10  \w    -59.00 -16.00   1.00   10.00    --  -86.25  74.00 -70.00   43
 11  \w    -89.00 -27.00   1.00   10.00    --  -86.25 125.00  30.00   62
 12  \w   -107.00 -44.00   1.00    2.00    --  -48.45 -74.00 160.00   63
 13  \w   -125.00-100.00   1.00   10.00    --  -86.25 -74.00 160.00   25
 14  \w   -118.00 -75.00   1.00    2.00    --  -48.45-125.00 -30.00   43
;
_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      -0.0221512000
_diffrn_orient_matrix_UB_12      -0.0871471000
_diffrn_orient_matrix_UB_13      0.0566749000
_diffrn_orient_matrix_UB_21      -0.0400721000
_diffrn_orient_matrix_UB_22      -0.0868650000
_diffrn_orient_matrix_UB_23      -0.0480402000
_diffrn_orient_matrix_UB_31      0.0624336000
_diffrn_orient_matrix_UB_32      -0.0866028000
_diffrn_orient_matrix_UB_33      -0.0088237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25558
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         4.293
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         7454
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0635P)^2^+2.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5893
_reflns_number_total             7454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta12206g2.cif
_cod_data_source_block           180228a
_cod_database_code               7237257
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         CN
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.902
_diffrn_oxdiff_ac3_digest_frames
;
0111dc7a6293d46330fb07af6bc6d969910002526c8
;
_diffrn_oxdiff_ac3_digest_hkl
;
019b2b8772b66a47cfc906fe54a6aa0457dc90
;
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C79A \\sim C80A \\sim C83A \\sim C82A \\sim C81A \\sim C78A \\sim C79 \\sim C83
\\sim C78 \\sim C82 \\sim C81 \\sim C80: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.08
3. Others
 Sof(C80A)=Sof(H80A)=Sof(C83A)=Sof(H83A)=Sof(C82A)=Sof(H82A)=Sof(C78A)=
 Sof(H78A)=Sof(C81A)=Sof(H81A)=Sof(C79A)=Sof(H79A)=1-FVAR(1)
 Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C79)=Sof(H79)=
 Sof(C78)=Sof(H78)=Sof(C83)=Sof(H83)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C65(H65), C66(H66), C68(H68), C69(H69), C73(H73), C74(H74), C75(H75),
 C76(H76), C80(H80), C81(H81), C82(H82), C79(H79), C78(H78), C83(H83),
 C80A(H80A), C83A(H83A), C82A(H82A), C78A(H78A), C81A(H81A), C79A(H79A)
4.b Fitted hexagon refined as free rotating group:
 C80(C81,C82,C79,C78,C83), C80A(C83A,C82A,C78A,C81A,C79A)
;
_shelx_res_checksum              98621
_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 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.719