Inter-ligand azo (N[double bond, length as m-dash]N) unit formation and stabilization of a Co(ii)-diradical complex via metal-to-ligand dπ-pπ* back donation: synthesis, characterization, and theoretical study.
Rakshit, Richa; Ghorai, Samir; Sarmah, Amrit; Tiwari, Archana; Roy, Ram Kinkar; Mukherjee, Chandan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3724–3727; doi:10.1039/c4dt03214d

data_7033517
_publ_section_title
;
 Inter-ligand azo (N[double bond, length as m-dash]N) unit formation and
 stabilization of a Co(ii)-diradical complex via metal-to-ligand d\p-p\p*
 back donation: synthesis, characterization, and theoretical study.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3724
_journal_page_last               3727
_journal_paper_doi               10.1039/c4dt03214d
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C40 H49 Cl Co N4 O2'
_chemical_formula_sum            'C40 H49 Cl Co N4 O2'
_chemical_formula_weight         712.21
_chemical_name_systematic        unk
_chemical_properties_physical    ' paramagnetic'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-07 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.422(4)
_cell_angle_beta                 92.112(4)
_cell_angle_gamma                89.970(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3974(4)
_cell_length_b                   11.8652(4)
_cell_length_c                   17.5161(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1913.05(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_recrystallization_method 'dichloromethane, acetonitrile'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.9040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4917
_reflns_number_total             6716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03214d2.cif
_cod_data_source_block           rr_136_02
_cod_depositor_comments          'Adding full bibliography for 7033517.cif.'
_cod_original_cell_volume        1913.06(15)
_cod_database_code               7033517