Antimicrobial activity of aroylhydrazone-based oxido vanadium(v) complexes: in vitro and in silico studies
Yousef Ebrahimipour, S.; Sheikhshoaie, Iran; Simpson, Jim; Ebrahimnejad, Hadi; Dusek, Michal; Kharazmi, Nima; Eigner, Vaclav; New J. Chem. 40 (2016) 2401–; doi:10.1039/C5NJ02594J

data_7055301
_publ_section_title
;
 Antimicrobial activity of aroylhydrazone-based oxido vanadium(v)
 complexes: in vitro and in silico studies
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2401
_journal_paper_doi               10.1039/C5NJ02594J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C20 H19 N2 O5 V1'
_chemical_formula_sum            'C20 H19 N2 O5 V'
_chemical_formula_weight         418.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.308(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7970(8)
_cell_length_b                   7.8400(4)
_cell_length_c                   19.3207(13)
_cell_measurement_reflns_used    15462
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      3.12
_cell_volume                     1878.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004), PLATON (Spek, 2009),  
PublCIF (Westrip 2010), WINGX (Farrugia 2012)
;
_computing_structure_refinement  '<i>Jana2006</i> (Petricek et al., 2014)'
_computing_structure_solution    '<i>Superflip</i> (Palatinus et al., 2007).'
_diffrn_ambient_temperature      121
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27921
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a    
   Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.4793
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.88
_refine_ls_goodness_of_fit_ref   1.83
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    98
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4751
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0245
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4208
_reflns_number_total             4751
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5nj02594j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055298--7055301.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C20 H19 N2 O5 V1'
_cod_database_code               7055301