Synthesis, characterization and potent superoxide dismutase-like activity of novel bis(pyrazole)–2,2′-bipyridyl mixed ligand copper(ii) complexes
Potapov, Andrei S.; Nudnova, Evgenia A.; Domina, Galina A.; Kirpotina, Liliya N.; Quinn, Mark T.; Khlebnikov, Andrei I.; Schepetkin, Igor A.; Dalton Transactions  (2009) 4488–4498; doi:10.1039/b900869a

data_7001385
_publ_section_title
;
 Synthesis, characterization and potent superoxide dismutase-like
 activity of novel bis(pyrazole)--2,2&#x2032;-bipyridyl mixed ligand
 copper(ii) complexes
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4488
_journal_page_last               4498
_journal_paper_doi               10.1039/b900869a
_journal_year                    2009
_chemical_formula_moiety         'C14 H22 Cu N6 O7'
_chemical_formula_sum            'C14 H22 Cu N6 O7'
_chemical_formula_weight         449.92
_chemical_name_common
Bis(2-(3,5-dimethylpyrazol-1-yl)ethyl)etherdinitratocopper
_chemical_name_systematic
;
Bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]etherdinitratocopper
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.1200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4261(7)
_cell_length_b                   10.3459(3)
_cell_length_c                   11.1392(3)
_cell_measurement_reflns_used    8268
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.23
_cell_volume                     1919.29(11)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Crystal Structure'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-spider'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9186
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.7175
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_recrystallization_method acetone
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0281P)^2^+1.3954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                2087
_reflns_number_total             2202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900869a.txt
_cod_data_source_block           cpl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7001385