Highly efficient phenothiazine 5,5-dioxide-based hole transport materials for planar perovskite solar cells with a PCE exceeding 20%
Ding, Xingdong; Chen, Cheng; Sun, Linghao; Li, Hongping; Chen, Hong; Su, Jie; Li, Huaming; Li, Henan; Xu, Li; Cheng, Ming; Journal of Materials Chemistry A 7 (2019) 9510–; doi:10.1039/C9TA00654K

data_7237637
_publ_section_title
;
 Highly efficient phenothiazine 5,5-dioxide-based hole transport materials
 for planar perovskite solar cells with a PCE exceeding 20%
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              9510
_journal_paper_doi               10.1039/C9TA00654K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C60 H52 N4 O8 S'
_chemical_formula_sum            'C60 H52 N4 O8 S'
_chemical_formula_weight         989.12
_chemical_name_common            PDO2
_chemical_name_systematic
'3,7-bis(bis(4-methoxyphenyl)amino)-10-(4-(bis(4-methoxyphenyl)amino)phenyl)-10H-phenothiazine 5,5-dioxide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-18 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.635(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9140(7)
_cell_length_b                   22.0318(14)
_cell_length_c                   17.9982(14)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.3930
_cell_measurement_theta_min      3.5650
_cell_volume                     5075.4(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14800
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.55
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1159P)^2^+5.1804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2549
_reflns_number_gt                2918
_reflns_number_total             4463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ta00654k2.cif
_cod_data_source_block           i2a_a
_cod_database_code               7237637
_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. Others
 Fixed Sof: C31A(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C31B(0.5) H31D(0.5)
 H31E(0.5) H31F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C12(H12), C13(H13), C9(H9), C19(H19), C30(H30), C4(H4),
 C18(H18), C3(H3), C15(H15), C29(H29), C26(H26), C6(H6), C16(H16), C7(H7),
 C27(H27)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C31A(H31A,H31B,H31C), C31B(H31D,H31E,
 H31F)
;
_olex2_submission_special_instructions 'No special instructions were received'