Fluoranthene-based dopant-free hole transporting materials for efficient perovskite solar cells.
Sun, Xianglang; Xue, Qifan; Zhu, Zonglong; Xiao, Qi; Jiang, Kui; Yip, Hin-Lap; Yan, He; Li, Zhong'an; Chemical science 9 (2018) 2698–2704; doi:10.1039/c7sc05484j

data_1548856
_publ_section_title
;
 Fluoranthene-based dopant-free hole transporting materials for efficient
 perovskite solar cells.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2698
_journal_page_last               2704
_journal_paper_doi               10.1039/c7sc05484j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C44 H36 N2'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.361(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   10.737(2)
_cell_measurement_reflns_used    1334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.24
_cell_volume                     1626.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11461
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_exptl_crystal_description       needle
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3160
_refine_ls_wR_factor_ref         0.3594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1499
_reflns_number_total             2832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05484j2.cif
_cod_data_source_block           mo_171030a_0m
_cod_depositor_comments
'Adding full bibliography for 1548856--1548858.cif.'
_cod_database_code               1548856
_shelx_shelxl_version_number     2014/7
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