Catalytic promiscuity of two novel cobalt(III) complexes derived from redox non-innocent Schiff base ligands: Unraveling the role of methyl groups in the ligand backbone on catalytic efficiency
Dasgupta, Sanchari; Paul, Sanchita; Samanta, Debabrata; Hansda, Sili; Zangrando, Ennio; Das, Debasis; Inorganica Chimica Acta 501 (2020) 119336–; doi:10.1016/j.ica.2019.119336

data_1565619
_publ_section_title
;
 Catalytic promiscuity of two novel cobalt(III) complexes derived from
 redox non-innocent Schiff base ligands: Unraveling the role of methyl
 groups in the ligand backbone on catalytic efficiency
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119336
_journal_paper_doi               10.1016/j.ica.2019.119336
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety
'C20 H21 Br2 Co N2 O6, C20 H20.05 Br2 Cl0.95 Co N2 O6, O'
_chemical_formula_sum            'C40 H41.05 Br4 Cl0.95 Co2 N4 O13'
_chemical_formula_weight         1256.98
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 109.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.249(5)
_cell_length_b                   30.222(6)
_cell_length_c                   14.769(3)
_cell_measurement_reflns_used    3997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.08
_cell_volume                     9759(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014, (Burla et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22405
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.818
_diffrn_reflns_theta_min         1.327
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             4991
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.501
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.00092(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11357
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+110.5240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2184
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9397
_reflns_number_total             11357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-501-119336.cif
_cod_data_source_block           2
_cod_original_cell_volume        9760(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565619
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.927