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_7244906
_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            'C17 H20 N3 O3 V'
_chemical_formula_weight         365.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 90.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6846(7)
_cell_length_b                   8.3382(9)
_cell_length_c                   30.000(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      3.13
_cell_volume                     1671.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0235
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24648
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.5576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5528
_reflns_number_total             6487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra01448c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7244906
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54114