Binuclear cobalt(ii) complexes: synthesis, structure, characterizations and catalytic applications in acceptor-less dehydrogenation (AD) of primary alcohols into aldehydes
Estifanos Filkale, Adelew; Gangwar, Manoj Kumar; Pandey, Indresh Kumar; Butcher, Ray; New Journal of Chemistry 47 (2023) 19657–19671; doi:10.1039/D3NJ03632D

data_7062737
_publ_section_title
;
 Binuclear cobalt(ii) complexes: synthesis, structure, characterizations
 and catalytic applications in acceptor-less dehydrogenation (AD) of
 primary alcohols into aldehydes
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19657
_journal_page_last               19671
_journal_paper_doi               10.1039/D3NJ03632D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C78 H87 Co2 N5 O4'
_chemical_formula_sum            'C78 H87 Co2 N5 O4'
_chemical_formula_weight         1276.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-29 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.310(8)
_cell_angle_beta                 108.728(5)
_cell_angle_gamma                100.126(5)
_cell_formula_units_Z            2
_cell_length_a                   14.022(9)
_cell_length_b                   16.557(10)
_cell_length_c                   16.724(11)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.3
_cell_volume                     3399(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+30.4548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                9362
_reflns_number_total             11853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj03632d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7062737--7062739.cif.'
_cod_database_code               7062737