New oxovanadium(IV) complexes with pincer ligand obtained in situ: experimental and theoretical studies on the structure, spectroscopic properties and antitumour activity.
Adach, Anna; Daszkiewicz, Marek; Tyszka-Czochara, Małgorzata; Barszcz, Boleslaw; RSC Adv.  (2015) –; doi:10.1039/C5RA12561H

data_7222356
_publ_section_title
;
 New oxovanadium(IV) complexes with pincer ligand obtained in situ:
 experimental and theoretical studies on the structure, spectroscopic
 properties and antitumour activity.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12561H
_journal_year                    2015
_chemical_formula_moiety         'C14 H19 N7 O S2 V'
_chemical_formula_sum            'C14 H19 N7 O S2 V'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-19 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.74
_cell_volume                     1920.82(14)
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_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22463
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.743
_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0893
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+2.4911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2913
_reflns_number_total             3912
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           g-15
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