Controlling oxidation of bis-tridentate cobalt(II) complexes having bis(2-pyridylalkyl)amines: Ligand vs. metal oxidation
S, Anjana; Saloisanei, Donring; Panda, Sanjib; Varghese, Babu; Murthy, Narasimha N.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01792H

data_7043127
_publ_section_title
;
 Controlling oxidation of bis-tridentate cobalt(II) complexes having
 bis(2-pyridylalkyl)amines: Ligand vs. metal oxidation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01792H
_journal_year                    2017
_chemical_formula_moiety
'(C24 H26 N6 Co1)+3(ClO4) + 0.5(C2 H3 N) + 0.5( H2 O)'
_chemical_formula_sum            'C25 H28.5 Cl3 Co N6.5 O12.5'
_chemical_formula_weight         785.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7799(10)
_cell_length_b                   15.9328(17)
_cell_length_c                   43.470(4)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.44
_cell_volume                     6773.5(12)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_collection       'APEXII (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38909
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS (Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+52.0302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3560
_reflns_number_total             6034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01792h2.cif
_cod_data_source_block           COMPLEX4
_cod_original_formula_sum        'C25 H28.50 Cl3 Co N6.50 O12.50'
_cod_database_code               7043127
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              18027