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_7061277
_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         '2(C14 H12 Cu N5 O8 S2), C4 H20 Cu N4 O2'
_chemical_formula_sum            'C32 H44 Cu3 N14 O18 S4'
_chemical_formula_weight         1231.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                74.458(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.37
_cell_volume                     2340.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       plate
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_refine_diff_density_max         1.020
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_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+2.2700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7869
_reflns_number_total             10370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj06211e2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7061275--7061277.cif.'
_cod_database_code               7061277
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              1682