A dicyanomethyl radical stabilized by ferrocene: a new building block for radical-based dynamic covalent chemistry with redox activity
Ishimoto, Misato; Sakamaki, Daisuke; Fujiwara, Hideki; Chemical Communications  (2022) –; doi:10.1039/D1CC07253F

data_7129711
_publ_section_title
;
 A dicyanomethyl radical stabilized by ferrocene: a new building block for
 radical-based dynamic covalent chemistry with redox activity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07253F
_journal_year                    2022
_chemical_formula_moiety         'C38 H26 Fe2 N4'
_chemical_formula_sum            'C38 H26 Fe2 N4'
_chemical_formula_weight         650.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc29h0c6
_audit_update_record
;
2021-12-18 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.231(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   17.371(2)
_cell_length_b                   10.1537(16)
_cell_length_c                   8.4136(15)
_cell_measurement_reflns_used    7160
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.13
_cell_volume                     1444.6(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13132
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             668.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.340
_refine_diff_density_min         -2.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1805
_refine_ls_R_factor_gt           0.1597
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    2445.3900    3290.4500    1163.8400
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1805
_reflns_number_total             3290
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            d1cc07253f2.cif
_cod_data_source_block           190515_FcPhCCN2-dimer_CHCl3-hex_monoclinic
_cod_database_code               7129711