Lewis-base containing spiro type hole transporting materials for high-performance perovskite solar cells with efficiency approaching 20.
Xu, Jianbin; Liang, Lusheng; Mai, Chi-Lun; Zhang, Zilong; Zhou, Qin; Xiong, Qiu; Zhang, Zhuangzhuang; Deng, Longhui; Gao, Peng; Nanoscale 12 (2020) 13157–13164; doi:10.1039/d0nr01961e

data_1558094
_publ_section_title
;
 Lewis-base containing spiro type hole transporting materials for
 high-performance perovskite solar cells with efficiency approaching 20.
;
_journal_issue                   24
_journal_name_full               Nanoscale
_journal_page_first              13157
_journal_page_last               13164
_journal_paper_doi               10.1039/d0nr01961e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C85 H68 N6 O8, C7 H8'
_chemical_formula_sum            'C92 H76 N6 O8'
_chemical_formula_weight         1393.58
_chemical_name_systematic        Spiro-CN-OMeTAD
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.844(3)
_cell_angle_beta                 101.984(3)
_cell_angle_gamma                90.435(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2545(10)
_cell_length_b                   18.0672(18)
_cell_length_c                   20.425(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      2.26
_cell_volume                     3665.6(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.1593
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            211972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.917
_diffrn_reflns_theta_min         1.939
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1240 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.9441.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1468
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0128(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         29441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2339
_refine_ls_R_factor_gt           0.0982
_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^)+(0.1383P)^2^+1.3289P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.3236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11828
_reflns_number_total             29441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr01961e2.cif
_cod_data_source_block           mo_cn_0m_a
_cod_depositor_comments          'Adding full bibliography for 1558094.cif.'
_cod_original_cell_volume        3665.7(6)
_cod_database_code               1558094
_shelxl_version_number           2013-2
_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:
 C3(H3), C4(H4), C7(H7), C12(H12), C15(H15), C16(H16), C21(H21), C22(H22),
 C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C38(H38), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C60(H60), C61(H61),
  C63(H63), C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), C74(H74),
 C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C2AA(H2AA),
 C0AA(H0AA), C5AA(H5AA), C4AA(H4AA), C1AA(H1AA)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C37(H37A,H37B,
 H37C), C53(H53A,H53B,H53C), C65(H65A,H65B,H65C), C73(H73A,H73B,H73C), C82(H82A,
 H82B,H82C), C6AA(H6AA,H6AB,H6AC)
;
_shelx_res_checksum              93134
_olex2_submission_special_instructions 'No special instructions were received'