Methoxido-Bridged Lacunary Heterocubane Oxidovanadium(IV) Cluster with Azo Ligands: Synthesis, X-ray Structure, Magnetic Properties, and Antiproliferative Activity
Satabdi Roy; Michael Böhme; Sudhir Lima; Monalisa Mohanty; Atanu Banerjee; Axel Buchholz; Winfried Plass; Sharan Rathnam; Indranil Banerjee; Werner Kaminsky; Rupam Dinda; European Journal of Inorganic Chemistry 2022 (2022) e202200109(1)–e202200109(8); doi:10.1002/ejic.202200109

data_4039028
_publ_section_title
;
 Methoxido-Bridged Lacunary Heterocubane Oxidovanadium(IV) Cluster with
 Azo Ligands: Synthesis, X-ray Structure, Magnetic Properties, and
 Antiproliferative Activity
;
_journal_issue                   21
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              e202200109(1)
_journal_page_last               e202200109(8)
_journal_paper_doi               10.1002/ejic.202200109
_journal_volume                  2022
_journal_year                    2022
_chemical_formula_moiety         'C30 H28 N6 O9 S2 V3'
_chemical_formula_sum            'C30 H28 N6 O9 S2 V3'
_chemical_formula_weight         833.52
_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
_atom_sites_solution_secondary   difmap
_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
_audit_creation_date             2016-01-11T11:50:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.411(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.723(2)
_cell_length_b                   22.825(3)
_cell_length_c                   8.3250(12)
_cell_measurement_reflns_used    38402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3312.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1879
_diffrn_reflns_av_unetI/netI     0.1545
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38402
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+2.3013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                2962
_reflns_number_total             6100
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            SA31.cif
_cod_data_source_block           sa_31_0ma
_cod_original_cell_volume        3312.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4039028