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_4350835
_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_sum            'C36 H41 N5 O9 V2'
_chemical_formula_weight         789.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.234(3)
_cell_angle_beta                 89.231(3)
_cell_angle_gamma                89.799(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3507(7)
_cell_length_b                   12.1801(8)
_cell_length_c                   13.2000(8)
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.35
_cell_volume                     1824.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            168645
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.4672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                7831
_reflns_number_total             8784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            SA-4.cif
_cod_data_source_block           rd007_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350835