#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003167
loop_
_publ_author_name
'Shuter, Edward'
'Rettig, Steven J.'
'Orvig, Chris'
_publ_contact_author
;
Dr. Steven J. Rettig
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, B.C.
Canada V6T 1Z1
;
_publ_contact_author_email       xtal@xray1.chem.ubc.ca
_publ_contact_author_fax         604-822-2847
_publ_contact_author_phone       604-822-4865
_publ_section_title
;
 Bis(2,4-pentanedionato)oxovanadium(IV), a Redetermination
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           FG1025
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              12
_journal_page_last               14
_journal_paper_doi               10.1107/S0108270194010462
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H14 O5 V'
_chemical_formula_structural     '(C5 H7 O2)2 V O'
_chemical_formula_sum            'C10 H14 O5 V'
_chemical_formula_weight         265.16
_chemical_name_common            'Vanadyl bis(acetylacetonate)'
_chemical_name_systematic        Bis(2,4-pentanedionato)oxovanadium(IV)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                108.507(8)
_cell_angle_beta                 113.336(7)
_cell_angle_gamma                73.187(7)
_cell_formula_units_Z            2
_cell_length_a                   8.2116(7)
_cell_length_b                   11.229(1)
_cell_length_c                   7.5178(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      15.5
_cell_volume                     592.9(1)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
'MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1985)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'ω-2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6559
_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   'empirical \y-scans for 3 reflections'
_exptl_absorpt_process_details   'ψ-scans for 3 reflections'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.149
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2760
_reflns_number_total             6223
_reflns_observed_criterion       >3\sI
_cod_depositor_comments
;
 Adding additional information after consulting the original
 supplementary material.

 Antanas Vaitkus,
 2018-08-12
;
_cod_database_code               2003167
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
V(1) 0.29030(5) 0.22315(3) 0.35637(5) 0.03519(9) Uani
O(1) 0.2298(2) 0.0525(1) 0.2778(2) 0.0412(4) Uani
O(2) 0.5343(2) 0.1371(1) 0.3499(2) 0.0412(4) Uani
O(3) 0.4157(2) 0.3583(1) 0.5587(2) 0.0423(4) Uani
O(4) 0.1216(2) 0.2685(1) 0.5049(2) 0.0425(4) Uani
O(5) 0.1880(2) 0.2790(1) 0.1634(2) 0.0512(5) Uani
C(1) 0.2163(4) -0.1638(3) 0.1322(5) 0.0575(8) Uani
C(2) 0.3156(3) -0.0556(2) 0.2081(3) 0.0372(5) Uani
C(3) 0.4877(3) -0.0749(2) 0.2012(3) 0.0418(6) Uani
C(4) 0.5907(3) 0.0203(2) 0.2754(3) 0.0354(5) Uani
C(5) 0.7800(3) -0.0125(3) 0.2768(4) 0.0482(7) Uani
C(6) 0.4617(5) 0.5592(3) 0.7725(5) 0.0587(9) Uani
C(7) 0.3527(3) 0.4552(2) 0.6755(3) 0.0382(5) Uani
C(8) 0.1972(3) 0.4653(2) 0.7143(3) 0.0432(6) Uani
C(9) 0.0934(3) 0.3703(2) 0.6354(3) 0.0363(5) Uani
C(10) -0.0568(3) 0.3817(2) 0.7075(4) 0.0491(7) Uani
H(1) 0.168(5) -0.158(3) 0.205(6) 0.13(2) Uani
H(2) 0.137(5) -0.162(3) -0.009(6) 0.15(1) Uani
H(3) 0.279(4) -0.239(3) 0.119(5) 0.10(1) Uani
H(4) 0.537(3) -0.159(2) 0.144(3) 0.064(7) Uani
H(5) 0.819(3) 0.055(2) 0.289(4) 0.071(9) Uani
H(6) 0.861(4) -0.051(3) 0.384(4) 0.086(9) Uani
H(7) 0.790(3) -0.077(3) 0.170(4) 0.083(9) Uani
H(8) 0.570(5) 0.533(3) 0.853(5) 0.12(1) Uani
H(9) 0.452(5) 0.600(3) 0.684(6) 0.14(2) Uani
H(10) 0.414(4) 0.626(3) 0.856(5) 0.11(1) Uani
H(11) 0.162(3) 0.540(2) 0.804(3) 0.056(7) Uani
H(12) -0.155(4) 0.337(3) 0.605(4) 0.084(9) Uani
H(13) -0.010(4) 0.340(3) 0.812(4) 0.085(9) Uani
H(14) -0.107(3) 0.470(2) 0.751(3) 0.062(7) Uani
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_oxidation_number
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 20 0 0.003 0.002 IntTabIV
H 28 0 0.000 0.000 IntTabIV
O 10 0 0.011 0.006 IntTabIV
V 2 0 0.300 0.529 IntTabIV
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) V(1) O(2) 87.59(5) yes
O(1) V(1) O(3) 150.13(6) yes
O(1) V(1) O(4) 83.80(6) yes
O(1) V(1) O(5) 104.87(7) yes
O(2) V(1) O(3) 83.84(6) yes
O(2) V(1) O(4) 145.63(6) yes
O(2) V(1) O(5) 107.15(7) yes
O(3) V(1) O(4) 87.29(6) yes
O(3) V(1) O(5) 105.00(7) yes
O(4) V(1) O(5) 107.22(7) yes
V(1) O(1) C(2) 129.00(10) yes
V(1) O(2) C(4) 129.30(10) yes
V(1) O(3) C(7) 128.00(10) yes
V(1) O(4) C(9) 128.80(10) yes
O(1) C(2) C(1) 114.9(2) yes
O(1) C(2) C(3) 124.2(2) yes
C(1) C(2) C(3) 120.9(2) yes
C(2) C(3) C(4) 124.0(2) yes
O(2) C(4) C(3) 123.8(2) yes
O(2) C(4) C(5) 116.2(2) yes
C(3) C(4) C(5) 119.9(2) yes
O(3) C(7) C(6) 115.1(2) yes
O(3) C(7) C(8) 123.9(2) yes
C(6) C(7) C(8) 121.0(2) yes
C(7) C(8) C(9) 124.0(2) yes
O(4) C(9) C(8) 123.8(2) yes
O(4) C(9) C(10) 116.0(2) yes
C(8) C(9) C(10) 120.1(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
V(1) O(1) 1.9670(10) yes
V(1) O(2) 1.9690(10) yes
V(1) O(3) 1.9680(10) yes
V(1) O(4) 1.9700(10) yes
V(1) O(5) 1.584(2) yes
O(1) C(2) 1.280(2) yes
O(2) C(4) 1.279(2) yes
O(3) C(7) 1.285(2) yes
O(4) C(9) 1.280(2) yes
C(1) C(2) 1.495(3) yes
C(2) C(3) 1.385(3) yes
C(3) C(4) 1.393(3) yes
C(4) C(5) 1.486(3) yes
C(6) C(7) 1.497(3) yes
C(7) C(8) 1.386(3) yes
C(8) C(9) 1.392(3) yes
C(9) C(10) 1.492(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054170
