Unraveling the Structure-Property Relationship of Molecular Hole-Transporting Materials for Perovskite Solar Cells.
Fang, Lingyi; Zheng, Aibin; Ren, Ming; Xie, Xinrui; Wang, Peng; ACS applied materials & interfaces 11 (2019) 39001–39009; doi:10.1021/acsami.9b13189

data_4514494
_publ_section_title
;
 Unraveling the Structure-Property Relationship of Molecular
 Hole-Transporting Materials for Perovskite Solar Cells.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              39001
_journal_page_last               39009
_journal_paper_doi               10.1021/acsami.9b13189
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C55 H48 N2 O4'
_chemical_formula_sum            'C55 H48 N2 O4'
_chemical_formula_weight         800.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-06 deposited with the CCDC.    2019-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.5620(10)
_cell_angle_beta                 102.0570(10)
_cell_angle_gamma                115.7550(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8981(5)
_cell_length_b                   14.2252(5)
_cell_length_c                   14.3543(6)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      2.39
_cell_volume                     2118.25(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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_temperature      169.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.009
_diffrn_reflns_theta_min         2.388
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.9422.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         13475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0812P)^2^+0.8967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9966
_reflns_number_total             13475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b13189_si_002.cif
_cod_data_source_block           181108_z2_0m
_cod_original_cell_volume        2118.25(14)
_cod_database_code               4514494
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C16(H16), C17(H17),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30),
  C31(H31), C34(H34), C35(H35), C37(H37), C38(H38), C43(H43), C44(H44),
 C46(H46), C47(H47), C50(H50), C51(H51), C53(H53), C54(H54)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C)
;
_shelx_res_checksum              97353
_shelx_hkl_checksum              83802
_olex2_submission_special_instructions 'No special instructions were received'