A novel cobalt(ii) acetate complex bearing lutidine ligand: a promising electrocatalyst for oxygen evolution reaction
Tanwar, Deepika; Jain, Priya; Ahluwalia, Deepali; Sudheendranath, Athul; Thomas, Sajesh P.; Ingole, Pravin P.; Kumar, Umesh; RSC Advances 13 (2023) 24450–24459; doi:10.1039/D3RA04709A

data_7247215
_publ_section_title
;
 A novel cobalt(ii) acetate complex bearing lutidine ligand: a promising
 electrocatalyst for oxygen evolution reaction
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              24450
_journal_page_last               24459
_journal_paper_doi               10.1039/D3RA04709A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C9 H14 Co0.5 N O3'
_chemical_formula_sum            'C9 H14 Co0.5 N O3'
_chemical_formula_weight         213.68
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-10 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.7312(8)
_cell_length_b                   24.7312(8)
_cell_length_c                   9.5600(3)
_cell_measurement_reflns_used    26334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.693
_cell_measurement_theta_min      4.039
_cell_volume                     5063.8(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26334
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.693
_diffrn_reflns_theta_min         4.039
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2025
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00043(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0373P)^2^+5.4975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2471
_reflns_number_total             2977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04709a2.cif
_cod_data_source_block           acetronitril
_cod_original_cell_volume        5063.8(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C9 H14 Co0.50 N O3'
_cod_database_code               7247215
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1.a Rotating group:
 O1(H1A,H1B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C3(H3)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              64767
_shelx_fab_checksum              68828
_olex2_submission_special_instructions 'No special instructions were received'