Synthesis, structure and biological evaluation of mixed ligand oxidovanadium(IV) complexes incorporating 2–(arylazo) phenolates
Lima, Sudhir; Banerjee, Atanu; Mohanty, Monalisa; Sahu, Gurunath; Kausar, Chahat; Patra, S.K.; Garribba, Eugenio; Kaminsky, Werner; Dinda, Rupam; New Journal of Chemistry 43 (2019) 17711–17725; doi:10.1039/C9NJ01910C

data_7058605
_publ_section_title
;
 Synthesis, structure and biological evaluation of mixed ligand
 oxidovanadium(IV) complexes incorporating 2--(arylazo) phenolates
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17711
_journal_page_last               17725
_journal_paper_doi               10.1039/C9NJ01910C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C27 H20 N4 O3 V'
_chemical_formula_sum            'C27 H20 N4 O3 V'
_chemical_formula_weight         499.41
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-03-11T11:28:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.725(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8888(9)
_cell_length_b                   18.6789(15)
_cell_length_c                   24.445(2)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.34
_cell_measurement_wavelength     0.71073
_cell_volume                     4463.0(7)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.059367
_diffrn_orient_matrix_UB_12      0.010758
_diffrn_orient_matrix_UB_13      0.035929
_diffrn_orient_matrix_UB_21      -0.079346
_diffrn_orient_matrix_UB_22      -0.008536
_diffrn_orient_matrix_UB_23      0.020118
_diffrn_orient_matrix_UB_31      0.025432
_diffrn_orient_matrix_UB_32      -0.051745
_diffrn_orient_matrix_UB_33      0.004151
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_min         1.378
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+3.5269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0
_reflns_number_gt                7946
_reflns_number_total             11119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01910c2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        4463.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7058605
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.94
_shelx_res_checksum              53093