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_1568624
_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         'C66 H88 B2 N6'
_chemical_formula_sum            'C66 H88 B2 N6'
_chemical_formula_weight         987.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 117.642(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.041(3)
_cell_length_b                   12.9784(11)
_cell_length_c                   16.7286(14)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      53.94
_cell_measurement_theta_min      2.71
_cell_volume                     6162.5(9)
_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      135.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_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  0.0665
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.054
_diffrn_reflns_theta_min         2.709
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.584
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_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5595
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_refine_ls_R_factor_all          0.0674
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_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^)+(0.0931P)^2^+6.0755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5161
_reflns_number_total             5595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00102d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1568622--1568625.cif.'
_cod_database_code               1568624
_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.a Ternary CH refined with riding coordinates:
 C31(H31), C28(H28), C25(H25), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C14(H14), C13(H13), C9(H9), C3(H3), C11(H11), C10(H10),
 C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C29(H29A,
 H29B,H29C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              35329
_shelx_hkl_checksum              74564
_olex2_submission_special_instructions 'No special instructions were received'