Dopant-free hole transport materials based on alkyl-substituted indacenodithiophene for planar perovskite solar cells
Liu, Xiaoyuan; Rezaee, Ehsan; Shan, Haiquan; Xu, Jiaju; Zhang, Yin; Feng, Yaomiao; Dai, Junfeng; Chen, Zhi-Kuan; Huang, Wei; Xu, Zong-Xiang; Journal of Materials Chemistry C 6 (2018) 4706–; doi:10.1039/C8TC00385H

data_7237280
_publ_section_title
;
 Dopant-free hole transport materials based on alkyl-substituted
 indacenodithiophene for planar perovskite solar cells
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4706
_journal_paper_doi               10.1039/C8TC00385H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '0.05(C72 H76.15 N2 O4 S2)'
_chemical_formula_sum            'C3.6 H3.8 N0.1 O0.2 S0.1'
_chemical_formula_weight         54.87
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                87.380(3)
_cell_angle_beta                 76.302(3)
_cell_angle_gamma                82.659(4)
_cell_formula_units_Z            20
_cell_length_a                   9.3698(7)
_cell_length_b                   10.9783(8)
_cell_length_c                   15.2591(10)
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.22
_cell_measurement_theta_min      4.06
_cell_volume                     1512.28(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      100.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11749
_diffrn_reflns_theta_full        59.22
_diffrn_reflns_theta_max         59.22
_diffrn_reflns_theta_min         4.06
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1088 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.7694. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.932
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+3.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                3774
_reflns_number_total             4315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00385h2.cif
_cod_data_source_block           er018
_cod_original_formula_sum        'C3.60 H3.80 N0.10 O0.20 S0.10'
_cod_database_code               7237280
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(O2) = Uanis(O2A)
Uiso(C8) = Uiso(C8A)
Uanis(C0AA) = Uanis(C0AB)
3. Others
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=FVAR(1)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=1-FVAR(2)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=FVAR(2)
 Sof(O2A)=1-FVAR(3)
 Sof(O2)=FVAR(3)
 Sof(C8A)=1-FVAR(4)
 Sof(C8)=FVAR(4)
 Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=1-FVAR(5)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(5)
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C26(H26), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C0AA(H0AA,H0AB,
 H0AC), C0AB(H0AD,H0AE,H0AF)
;
_olex2_submission_special_instructions 'No special instructions were received'