Boron(iii) β-diketonate-based small molecules for functional non-fullerene polymer solar cells and organic resistive memory devices
Li, Panpan; Liang, Quanbin; Hong, Eugene Yau-Hin; Chan, Chin-Yiu; Cheng, Yat-Hin; Leung, Ming-Yi; Chan, Mei-Yee; Low, Kam-Hung; Wu, Hongbin; Yam, Vivian Wing-Wah; Chemical Science  (2020) –; doi:10.1039/D0SC04047A

data_1559303
_publ_section_title
;
 Boron(iii) \b-diketonate-based small molecules for functional
 non-fullerene polymer solar cells and organic resistive memory devices
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04047A
_journal_year                    2020
_chemical_formula_moiety         'C81 H90 B2 F10 O4 S4, C6 H5 Cl'
_chemical_formula_sum            'C87 H95 B2 Cl F10 O4 S4'
_chemical_formula_weight         1579.93
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diff
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   48.916(3)
_cell_length_b                   48.916(3)
_cell_length_c                   13.7593(10)
_cell_measurement_reflns_used    7842
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      58.91
_cell_measurement_theta_min      3.14
_cell_volume                     32923(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            120627
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        52.977
_diffrn_reflns_theta_max         52.977
_diffrn_reflns_theta_min         2.485
_diffrn_source                   'Excillum MetalJet D2'
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             13280
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1260
_refine_ls_number_reflns         14349
_refine_ls_number_restraints     3402
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0979
_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^)+(0.1886P)^2^+18.7100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.3243
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                8009
_reflns_number_total             14349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04047a2.cif
_cod_data_source_block           ga_CHEM0781_sq
_cod_database_code               1559303
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              63881
_shelx_fab_checksum              92547