Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing Hole-Transport and Efficiency in Perovskite Solar Cells
Leonardus, Mario; Rameez, Mohammad; Wu, Wen-Ti; Hung, Chen-Hsiung; ACS Applied Energy Materials 4 (2021) 9090–9098; doi:10.1021/acsaem.1c01383

data_4519029
_publ_section_title
;
 Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing
 Hole-Transport and Efficiency in Perovskite Solar Cells
;
_journal_issue                   9
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              9090
_journal_page_last               9098
_journal_paper_doi               10.1021/acsaem.1c01383
_journal_volume                  4
_journal_year                    2021
_chemical_formula_sum            'C48 H43 B N4 O3'
_chemical_formula_weight         734.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8852(6)
_cell_length_b                   16.4624(5)
_cell_length_c                   24.9219(8)
_cell_measurement_reflns_used    8409
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.47
_cell_volume                     7748.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2026
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            163440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.833
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.5932
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      0.304
_exptl_crystal_density_method    0.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00204(16)
_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'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0388P)^2^+4.6251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5183
_reflns_number_total             8531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae1c01383_si_005.cif
_cod_data_source_block           i17992
_cod_database_code               4519029
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              76439
_shelx_hkl_checksum              39888