Arylhydrazones of Barbituric Acid: synthesis, coordination ability and catalytic activity of their CoII/III and CuII complexes toward peroxidative oxidation of alkanes
Palmucci, Jessica; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Martins, Luísa Margarida; Marchetti, Fabio; Pettinari, Claudio; Pombeiro, Armando J. L.; RSC Adv.  (2015) –; doi:10.1039/C5RA14078A

data_7222358
_publ_section_title
;
 Arylhydrazones of Barbituric Acid: synthesis, coordination ability and
 catalytic activity of their CoII/III and CuII complexes toward
 peroxidative oxidation of alkanes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA14078A
_journal_year                    2015
_chemical_formula_moiety         'C20 H26 N8 Na2 O18 S2'
_chemical_formula_sum            'C20 H26 N8 Na2 O18 S2'
_chemical_formula_weight         776.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-03-20 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                63.001(4)
_cell_angle_beta                 74.356(5)
_cell_angle_gamma                76.484(5)
_cell_formula_units_Z            1
_cell_length_a                   8.2720(9)
_cell_length_b                   10.0598(8)
_cell_length_c                   10.6312(8)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.42
_cell_volume                     752.64(12)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.767
_diffrn_reflns_Laue_measured_fraction_max 0.768
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7194
_diffrn_reflns_point_group_measured_fraction_full 0.767
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.744
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2203
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.2732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1752
_reflns_number_total             2203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra14078a2.cif
_cod_data_source_block           1
_cod_database_code               7222358
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2014-3
_shelx_res_checksum              27574