Water-soluble Al(iii), Fe(iii) and Cu(ii) formazanates: synthesis, structure, and applications in alkane and alcohol oxidations
Gurbanov, Atash V.; Andrade, Marta A.; Martins, Luísa M. D. R. S.; Mahmudov, Kamran T.; Pombeiro, Armando J. L.; New Journal of Chemistry 46 (2022) 5002–5011; doi:10.1039/D1NJ06211E

data_7061276
_publ_section_title
;
 Water-soluble Al(iii), Fe(iii) and Cu(ii) formazanates: synthesis,
 structure, and applications in alkane and alcohol oxidations
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5002
_journal_page_last               5011
_journal_paper_doi               10.1039/D1NJ06211E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C28 H26 Fe N10 O16 S4, 2(H2 O)'
_chemical_formula_sum            'C28 H30 Fe N10 O18 S4'
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_atom_sites_solution_hydrogens   mixed
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    296(2)
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_cell_volume                     2466.8(2)
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_collection       'APEX3 Software (Bruker, 2019)'
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_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2546
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0452P)^2^+3.8350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1913
_reflns_number_total             2546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj06211e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061275--7061277.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7061276
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              10219
_shelx_fab_checksum              33702