Synthesis, characterization and application of oxovanadium(iv) complexes with [NNO] donor ligands: X-ray structures of their corresponding dioxovanadium(v) complexes
Borah, Rakhimoni; Lahkar, Surabhi; Deori, Naranarayan; Brahma, Sanfaori; RSC Advances 12 (2022) 13740–13748; doi:10.1039/D2RA01448C

data_7244905
_publ_section_title
;
 Synthesis, characterization and application of oxovanadium(iv) complexes
 with [NNO] donor ligands: X-ray structures of their corresponding
 dioxovanadium(v) complexes
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13740
_journal_page_last               13748
_journal_paper_doi               10.1039/D2RA01448C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C13 H10 Br N2 O3 V'
_chemical_formula_weight         373.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.160(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9790(12)
_cell_length_b                   16.281(3)
_cell_length_c                   9.8619(14)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.50
_cell_volume                     1268.2(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         2.579
_exptl_absorpt_coefficient_mu    3.940
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+3.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2605
_reflns_number_total             3188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra01448c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H20 Br2 N4 O6 V2'
_cod_original_formula_weight         746.16
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1268.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244905
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              93678