A persistent radical anion derived from a propeller-shaped perylene bisimide-carbazole pentad
Wang, Zhaolong; Gou, Xinyu; Wang, Gang; Chang, Xingmao; Liu, Ke; Liu, Taihong; He, Gang; Fang, Yu; Chemical Communications  (2022) –; doi:10.1039/D2CC02042D

data_7130193
_publ_section_title
;
 A persistent radical anion derived from a propeller-shaped perylene
 bisimide-carbazole pentad
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02042D
_journal_year                    2022
_chemical_formula_sum            'C105 H87 Cl0 Co2 N7 O5'
_chemical_formula_weight         1644.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.044(10)
_cell_length_b                   32.231(19)
_cell_length_c                   16.800(9)
_cell_measurement_reflns_used    691
_cell_measurement_temperature    235(2)
_cell_measurement_theta_max      50.90
_cell_measurement_theta_min      11.94
_cell_volume                     9770(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      235(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.2030
_diffrn_reflns_av_unetI/netI     0.2619
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71096
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        51.587
_diffrn_reflns_theta_max         51.587
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.446(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         15928
_refine_ls_number_restraints     828
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.2599
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2967
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                4649
_reflns_number_total             15928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02042d2.cif
_cod_data_source_block           znz6944_0m_sq
_cod_original_cell_volume        9770(10)
_cod_database_code               7130193
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.815
_shelx_res_checksum              61170
_shelx_fab_checksum              76606