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_1513176
_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_sum            'C22 H19 Cu N O4'
_chemical_formula_weight         424.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.168(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.821(5)
_cell_length_b                   15.026(5)
_cell_length_c                   12.219(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1961.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1176
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41259
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.141
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.5303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2832
_reflns_number_total             4025
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2013-397-101-109-2.cif
_cod_data_source_block           shelxlerzincan-sema-12
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1513176