Synthesis, crystal structure and antiradical effect of copper(II) Schiff base complexes containing five-, six- and unusual seven-membered rings.
Puterová, Zita; Valentová, Jindra; Bojková, Zuzana; Kožíšek, Jozef; Devínsky, Ferdinand; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1484–1490; doi:10.1039/c0dt00901f

data_7014488
_publ_section_title
;
 Synthesis, crystal structure and antiradical effect of copper(II)
 Schiff base complexes containing five-, six- and unusual
 seven-membered rings.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1484
_journal_page_last               1490
_journal_paper_doi               10.1039/c0dt00901f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C11 H13 Cu N O4'
_chemical_formula_sum            'C11 H13 Cu N O4'
_chemical_formula_weight         286.76
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.251(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0368(3)
_cell_length_b                   5.4782(2)
_cell_length_c                   25.5765(9)
_cell_measurement_reflns_used    7427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3917
_cell_measurement_theta_min      3.4411
_cell_volume                     1125.79(7)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  ' enCIFer (Allen et al., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD '
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20145
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.62 (release 16-03-2010 CrysAlis171 .NET)
(compiled Mar 16 2010,16:26:05)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.4562
_exptl_crystal_size_mid          0.0445
_exptl_crystal_size_min          0.0166
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                1685
_reflns_number_total             2279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00901F.TXT
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7014488