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_4519031
_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_moiety         'C60 H67 B N4 O3'
_chemical_formula_sum            'C60 H67 B N4 O3'
_chemical_formula_weight         902.98
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5388(3)
_cell_length_b                   12.9417(2)
_cell_length_c                   39.3208(6)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      65.08
_cell_measurement_theta_min      3.19
_cell_volume                     9942.9(3)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 740)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            212143
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        65.079
_diffrn_reflns_theta_max         65.079
_diffrn_reflns_theta_min         2.247
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.57
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.214
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+19.7358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.183
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0
_reflns_number_gt                7697
_reflns_number_total             8247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae1c01383_si_002.cif
_cod_data_source_block           i17785
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4519031
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.888
_shelx_shelxl_version_number     2016/6