Co(ii/iii), Ni(ii) and Cu(ii) complexes with a pyrazole-functionalized 1,3,5-triazopentadiene: synthesis, structure and application in the oxidation of styrene to benzaldehyde
Mahmudov, Ibadulla; Gurbanov, Atash V.; Martins, Luísa M. D. R. S.; Abdullayev, Yusif; Sujayev, Afsun; Mahmudov, Kamran T.; Pombeiro, Armando J. L.; New Journal of Chemistry 47 (2023) 10826–10833; doi:10.1039/D3NJ01120H

data_7062466
_publ_section_title
;
 Co(ii/iii), Ni(ii) and Cu(ii) complexes with a pyrazole-functionalized
 1,3,5-triazopentadiene: synthesis, structure and application in the
 oxidation of styrene to benzaldehyde
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10826
_journal_page_last               10833
_journal_paper_doi               10.1039/D3NJ01120H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C36 H63 Cl3 Co8 N36 O21, 6(Cl), O [+ solvent]'
_chemical_formula_sum            'C36 H63 Cl9 Co8 N36 O22'
_chemical_formula_weight         2142.71
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
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_diffrn_measurement_device       'BRUKER D8 QUEST diffractometer'
_diffrn_measurement_method       "\w' and \f scans"
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause et al. J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
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_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0904
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+8.1598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2057
_reflns_number_total             2721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01120h2.cif
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_cod_depositor_comments
'Adding full bibliography for 7062466--7062469.cif.'
_cod_original_cell_volume        4758.2(5)
_cod_database_code               7062466
_shelx_shelxl_version_number     2019/2
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_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              8273
_shelx_fab_checksum              48922