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_7062739
_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         'C69 H70 Cl2 Co2 N4 O4'
_chemical_formula_sum            'C69 H70 Cl2 Co2 N4 O4'
_chemical_formula_weight         1208.05
_chemical_name_systematic
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-20 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                85.816(4)
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_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24697
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1264
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.559
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_refine_ls_number_reflns         10814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+4.5895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                9587
_reflns_number_total             10814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj03632d2.cif
_cod_data_source_block           ae-3-70
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062737--7062739.cif.
;
_cod_original_cell_volume        3075.6(7)
_cod_database_code               7062739