Synthesis, crystal structure, spectroscopic, thermal, catechol oxidase and catalase-like studies: New copper(II) complexes of 2-benzoylbenzoate and 2-pyridilpropanol ligands
Sema Caglar; Ekrem Adiguzel; Bulent Caglar; Tuba Saykal; Ertan Sahin; Orhan Buyukgungor; Inorganica Chimica Acta 397 (2013) 101–109; doi:10.1016/j.ica.2012.11.028

data_1513175
_publ_section_title
;
 Synthesis, crystal structure, spectroscopic, thermal, catechol oxidase
 and catalase-like studies: New copper(II) complexes of 2-benzoylbenzoate
 and 2-pyridilpropanol ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              101
_journal_page_last               109
_journal_paper_doi               10.1016/j.ica.2012.11.028
_journal_volume                  397
_journal_year                    2013
_chemical_formula_moiety         'C44 H40 Cu N2 O8'
_chemical_formula_sum            'C44 H40 Cu N2 O8'
_chemical_formula_weight         788.32
_chemical_name_common
bis(2-benzoylbenzoato)bis(2-pyridilpropanol)copper(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.973(3)
_cell_angle_beta                 90.088(4)
_cell_angle_gamma                111.135(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4849(4)
_cell_length_b                   10.2733(4)
_cell_length_c                   11.8111(5)
_cell_measurement_reflns_used    14649
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.13
_cell_volume                     960.29(7)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0437
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14649
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.7917
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32, Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.1195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3652
_reflns_number_total             3978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2013-397-101-109-1.cif
_cod_data_source_block           scaglar2
_cod_database_code               1513175