Bis(2,4-pentanedionato)oxovanadium(IV), a Redetermination
Shuter, Edward; Rettig, Steven J.; Orvig, Chris; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 12–14; doi:10.1107/S0108270194010462

data_2003167
_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       '\w-2\q 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   '\y-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