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_7237636
_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         'C47 H41 N3 O7 S'
_chemical_formula_sum            'C47 H41 N3 O7 S'
_chemical_formula_weight         791.89
_chemical_name_common            PDO1
_chemical_name_systematic
'3,7-bis(bis(4-methoxyphenyl)amino)-10-(4-methoxyphenyl)-10H-phenothiazine 5,5-dioxide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-25
_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
_cell_angle_beta                 105.271(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.4587(8)
_cell_length_b                   11.7583(2)
_cell_length_c                   17.7354(3)
_cell_measurement_reflns_used    10488
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.5690
_cell_measurement_theta_min      2.1050
_cell_volume                     8139.3(3)
_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      180
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0910P)^2^+7.9029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5978
_reflns_number_total             7171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta00654k2.cif
_cod_data_source_block           a_a
_cod_database_code               7237636
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.983
_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:
 C24(H24), C27(H27), C40(H40), C36(H36), C26(H26), C43(H43), C39(H39),
 C37(H37), C44(H44), C21(H21), C29(H29), C18(H18), C33(H33), C47(H47), C46(H46),
  C17(H17), C30(H30), C32(H32), C4(H4), C3(H3), C9(H9), C6(H6), C7(H7),
 C10(H10), C14(H14), C13(H13)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C41(H41A,H41B,H41C), C1(H1A,H1B,H1C), C34(H34A,H34B,
 H34C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'