Crystal structure of di-ethyl-ammonium dioxido{<i>Z</i>)-<i>N</i>-[(pyri-din-2-yl)car-bon-yl-azan-idyl]pyri-dine-2-car-box-imid-ato}vana-date(1-) monohydrate.
Mondal, Bipul; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 277–280; doi:10.1107/S2056989024001166

data_2023028
_publ_section_title
;
 Crystal structure of di-ethyl-ammonium
 dioxido{<i>Z</i>)-<i>N</i>-[(pyri-din-2-yl)car-bon-yl-azan-idyl]pyri-dine-2-car-box-imid-ato}vana-date(1-)
 monohydrate.
;
_journal_coeditor_code           EV2002
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              277
_journal_page_last               280
_journal_paper_doi               10.1107/S2056989024001166
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C4 H12 N) [V (C12 H8 N4 O2) O2] , H2 O'
_chemical_formula_moiety         'C12 H8 N4 O4 V, C4 H12 N, H2 O'
_chemical_formula_sum            'C16 H22 N5 O5 V'
_chemical_formula_weight         415.32
_chemical_name_systematic
;Diethylammonium
dioxido{<i>Z</i>)-<i>N</i>-[(pyridin-2-yl)carbonylazanidyl]pyridine-2-carboximidato}vanadate(1-) monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.609(2)
_cell_angle_beta                 101.103(2)
_cell_angle_gamma                96.253(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6850(4)
_cell_length_b                   9.4135(4)
_cell_length_c                   13.9147(7)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.28
_cell_volume                     937.50(8)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61285
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         2.280
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0450P)^2^+0.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3852
_reflns_number_total             5048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ev2002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023028.cif.'
_cod_database_code               2023028
_cod_database_fobs_code          2023028
_shelx_hkl_checksum              30681
_shelx_res_checksum              59306