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_7014486
_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 H15 Cu N O5'
_chemical_formula_sum            'C11 H15 Cu N O5'
_chemical_formula_weight         304.78
_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                90.000
_cell_angle_beta                 93.486(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   17.3438(12)
_cell_length_b                   6.9318(3)
_cell_length_c                   21.7275(14)
_cell_measurement_reflns_used    38736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5519
_cell_measurement_theta_min      3.1160
_cell_volume                     2607.3(3)
_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_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Ruby (Gemini Cu)
;
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10433
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.8 (release 02-06-2008 CrysAlis171 .NET)
(compiled Jun 3 2008,11:28:45)
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    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.4266
_exptl_crystal_size_mid          0.0190
_exptl_crystal_size_min          0.0092
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.604
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         10433
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.654
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                6376
_reflns_number_total             10433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00901F.TXT
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7014486