MnII and CuII complexes with arylhydrazones of active methylene compounds as effective heterogeneous catalysts for solvent- and additive-free microwave-assisted peroxidative oxidation of alcohols
Mahmudov, Kamran T.; Sutradhar, Manas; Martins, Luísa M. D. R. S.; Guedes da Silva, M. Fátima C.; Ribera, Alice; Nunes, Ana V. M.; Gahramanova, Shahnaz I.; Marchetti, Fabio; Pombeiro, Armando J. L.; RSC Advances 5 (2015) 25979–; doi:10.1039/C5RA02667A

data_7235886
_publ_section_title
;
 MnII and CuII complexes with arylhydrazones of active methylene compounds
 as effective heterogeneous catalysts for solvent- and additive-free
 microwave-assisted peroxidative oxidation of alcohols
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              25979
_journal_paper_doi               10.1039/C5RA02667A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C28 H44 Cu4 N4 O28 S4, 2(H2 O)'
_chemical_formula_sum            'C28 H48 Cu4 N4 O30 S4'
_chemical_formula_weight         1303.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-06 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.705(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9962(4)
_cell_length_b                   17.2664(8)
_cell_length_c                   13.1588(6)
_cell_measurement_reflns_used    9219
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.87
_cell_volume                     2163.61(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0627P)^2^+4.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3213
_reflns_number_total             4422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra02667a2.cif
_cod_data_source_block           Compound2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235886
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.896
_shelxl_version_number           2013-4
_shelx_res_checksum              34001
_shelx_hkl_checksum              11872