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_7059246
_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         '(C69 H42 N9 O3 Co), 2(C6 H6)'
_chemical_formula_sum            'C81 H54 Co N9 O3'
_chemical_formula_weight         1260.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9681(18)
_cell_length_b                   24.686(2)
_cell_length_c                   24.862(2)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      1.84
_cell_volume                     12869.0(18)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (sheldrick,2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.1961
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            212552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         1.842
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
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_exptl_transmission_factor_min   0.873
_refine_diff_density_max         0.691
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         14820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6130
_reflns_number_total             14820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05527d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;Adding full bibliography for 7059244--7059246.cif.

 Adding full bibliography for 7059244--7059246.cif.
;
_cod_original_cell_volume        12869(2)
_cod_database_code               7059246
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51682