Anionic Dinuclear Oxidovanadium(IV) Complexes with Azo Functionalized Tridentate Ligands and μ-Ethoxido Bridge Leading to an Unsymmetric Twisted Arrangement: Synthesis, X-ray Structure, Magnetic Properties, and Cytotoxicity
Satabdi Roy; Michael Böhme; Subhashree P. Dash; Monalisa Mohanty; Axel Buchholz; Winfried Plass; Sudarshana Majumder; Senthilguru Kulanthaivel; Indranil Banerjee; Hans Reuter; Werner Kaminsky; Rupam Dinda; Inorganic Chemistry 57 (2018) 5767–5781; doi:10.1021/acs.inorgchem.8b00035

data_4350836
_publ_contact_author             'Rupam Dinda'
_publ_contact_author_email       rupamdinda@nitrkl.ac.in
_publ_section_title
;
 Anionic Dinuclear Oxidovanadium(IV) Complexes with Azo Functionalized
 Tridentate Ligands and \m-Ethoxido Bridge Leading to an Unsymmetric
 Twisted Arrangement: Synthesis, X-ray Structure, Magnetic Properties, and
 Cytotoxicity
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5767
_journal_page_last               5781
_journal_paper_doi               10.1021/acs.inorgchem.8b00035
_journal_volume                  57
_journal_year                    2018
_chemical_formula_moiety         'C36 H23 Br2 N4 O9 V2, C6 H16 N'
_chemical_formula_sum            'C42 H39 Br2 N5 O9 V2'
_chemical_formula_weight         1019.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2013-10-24T13:30:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.516(2)
_cell_angle_beta                 107.485(3)
_cell_angle_gamma                95.750(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0675(5)
_cell_length_b                   12.2101(6)
_cell_length_c                   16.9540(8)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2164.12(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.2
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.6521
_exptl_absorpt_correction_T_min  0.3877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7824
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                3968
_reflns_number_total             7824
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            SA-4.cif
_cod_data_source_block           shelxs97
_cod_depositor_comments
'removed _chemical_name_systematic and _chemical_name_common'
_cod_database_code               4350836