Synthesis, spectral characterization, structure studies, molecular docking and antimicrobial evaluation of new dioxidouranium(VI) complexes incorporating tetradentate N2O2 Schiff base ligands
Ebrahimipour, S. Yousef; Sheikhshoie, Iran; Castro, Jesus; Dusek, Michal; tohidian, zeinab; eigner, vaclav; Khaleghi, Moj; RSC Adv.  (2015) –; doi:10.1039/C5RA17524K

data_7223083
_publ_section_title
;
 Synthesis, spectral characterization, structure studies, molecular
 docking and antimicrobial evaluation of new dioxidouranium(VI) complexes
 incorporating tetradentate N2O2 Schiff base ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17524K
_journal_year                    2015
_chemical_formula_moiety         'C21 H16 Br2 N2 O5 U1'
_chemical_formula_sum            'C21 H16 Br2 N2 O5 U'
_chemical_formula_weight         774.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.684(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7720(6)
_cell_length_b                   7.2047(3)
_cell_length_c                   22.2442(9)
_cell_measurement_reflns_used    12300
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      3.75
_cell_volume                     2114.22(16)
_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)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-cycle 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
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9132
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.494
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_correction_T_min  0.052
_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            red
_exptl_crystal_density_diffrn    2.4315
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.104
_refine_diff_density_max         2.21
_refine_diff_density_min         -2.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.93
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    61
_refine_ls_number_parameters     144
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0012
_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          0.1087
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                7327
_reflns_number_total             9045
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ra17524k2.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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C21 H16 Br2 N2 O5 U1'
_cod_database_code               7223083