Polyaromatic hydrocarbon derivatized azo-oximes of cobalt(iii) for the ligand-redox controlled electrocatalytic oxygen reduction reaction
Dinda, Soumitra; Roy, Syamantak; Patra, Sarat Chandra; Bhandary, Subhrajyoti; Pramanik, Kausikisankar; Ganguly, Sanjib; New Journal of Chemistry 44 (2020) 3737–3747; doi:10.1039/C9NJ05527D

data_7059244
_publ_section_title
;
 Polyaromatic hydrocarbon derivatized azo-oximes of cobalt(iii) for the
 ligand-redox controlled electrocatalytic oxygen reduction reaction
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3737
_journal_page_last               3747
_journal_paper_doi               10.1039/C9NJ05527D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '(C63 H42 N9 O3 Co), 2(C2 H4 Cl4)'
_chemical_formula_sum            'C65 H46 Cl4 Co N9 O3'
_chemical_formula_weight         1201.84
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-04 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0861(5)
_cell_length_b                   16.1493(5)
_cell_length_c                   25.2610(8)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.851
_cell_volume                     5536.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.790
_exptl_transmission_factor_min   0.772
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12722
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+11.2040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9873
_reflns_number_total             12722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05527d2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;Adding full bibliography for 7059244--7059246.cif.

 Adding full bibliography for 7059244--7059246.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059244
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10794