Mononuclear Copper(II) Complexes of Arylhydrazone of 1H-Indene-1,3(2H)-dione as Catalysts for the Oxidation of 1-Phenylethanol in Ionic Liquid Medium
Tiago, Gonçalo A. O.; Ribeiro, Ana; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Branco, Luis C.; Pombeiro, Armando J. L.; RSC Adv.  (2016) –; doi:10.1039/C6RA18948B

data_7226396
_publ_section_title
;
 Mononuclear Copper(II) Complexes of Arylhydrazone of
 1H-Indene-1,3(2H)-dione as Catalysts for the Oxidation of 1-Phenylethanol
 in Ionic Liquid Medium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18948B
_journal_year                    2016
_chemical_formula_moiety         'C15 H12 Cu N2 O7 S, H2 O'
_chemical_formula_sum            'C15 H14 Cu N2 O8 S'
_chemical_formula_weight         445.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.499(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9126(7)
_cell_length_b                   10.0253(7)
_cell_length_c                   18.9226(16)
_cell_measurement_reflns_used    3516
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.96
_cell_volume                     1690.7(2)
_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 0.999
_diffrn_measurement_device_type  'Bruker APEX-II photon 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21696
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.193
_diffrn_reflns_theta_min         2.285
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0825P)^2^+0.6179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2288
_reflns_number_total             3035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra18948b2.cif
_cod_data_source_block           Compound1
_cod_database_code               7226396
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.844
_shelxl_version_number           2013-4
_shelx_res_checksum              4891