Multiple stable redox states and tunable ground states <i>via</i> the marriage of viologens and Chichibabin's hydrocarbon.
Dai, Yuyang; Xie, Zhuofeng; Bao, Manling; Liu, Chunmeng; Su, Yuanting; Chemical science 14 (2023) 3548–3553; doi:10.1039/d3sc00102d

data_1568623
_publ_section_title
;
 Multiple stable redox states and tunable ground states <i>via</i> the
 marriage of viologens and Chichibabin's hydrocarbon.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              3548
_journal_page_last               3553
_journal_paper_doi               10.1039/d3sc00102d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'F6 Sb, C62 H79.12 B2 N6'
_chemical_formula_sum            'C62 H80 B2 F6 N6 Sb'
_chemical_formula_weight         1166.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                73.769(4)
_cell_angle_beta                 73.502(4)
_cell_angle_gamma                79.487(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7065(10)
_cell_length_b                   10.4206(11)
_cell_length_c                   16.6116(17)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      2.49
_cell_volume                     1537.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      138.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20897
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.097
_diffrn_reflns_theta_min         2.487
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             609
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+1.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5148
_reflns_number_total             5571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00102d2.cif
_cod_data_source_block           1radicalcation
_cod_depositor_comments
'Adding full bibliography for 1568622--1568625.cif.'
_cod_database_code               1568623
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H26)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C29(H29), C20(H20)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C14(H14), C16(H16), C15(H15), C18(H18), C3(H3), C5(H5),
 C4(H4), C10(H10), C9(H9), C11(H11)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C21(H21A,H21B,
 H21C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C27(H27A,
 H27B,H27C), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F)
;
_shelx_res_checksum              5413
_shelx_hkl_checksum              97335
_olex2_submission_special_instructions 'No special instructions were received'