Varying structural motifs, unusual X-band electron paramagnetic spectra, DFT studies and superoxide dismutase enzymatic activity of copper(ii) complexes with N′-[(E)-phenyl(pyridin-2-yl)methylidene]benzohydrazide
Patel, Ram N.; Singh, Yogendra; Singh, Yogendra Pratap; Patel, Abhay K.; Patel, Neetu; Singh, Rita; Butcher, Raymond J.; Jasinski, Jerry P.; Colacio, Enrique; Palacios, Maria A.; New Journal of Chemistry 42 (2018) 3112–; doi:10.1039/C7NJ04182A

data_7056961
_publ_section_title
;
 Varying structural motifs, unusual X-band electron paramagnetic spectra,
 DFT studies and superoxide dismutase enzymatic activity of copper(ii)
 complexes with
 N&#x2032;-[(E)-phenyl(pyridin-2-yl)methylidene]benzohydrazide
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3112
_journal_paper_doi               10.1039/C7NJ04182A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C19 H15 N3 O'
_chemical_formula_sum            'C19 H15 N3 O'
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_space_group_crystal_system      monoclinic
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2017-03-06 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.650
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
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block
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_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.47
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_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0158(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.3978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2715
_reflns_number_total             2949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04182a2.cif
_cod_data_source_block           shelx
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'Adding full bibliography for 7056961--7056966.cif.'
_cod_database_code               7056961
_shelx_shelxl_version_number     2014/7
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