<i>trans</i>-Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')mesityl(tetrahydrofuran-κ<i>O</i>)vanadium(III)
Imhof, Wolfgang; Seidel, Wolfgang; Acta Crystallographica Section E 62 (2006) m571–m573; doi:10.1107/S1600536806005496

data_2208305
_publ_section_title
<i>trans</i>-Bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')mesityl(tetrahydrofuran-\k<i>O</i>)vanadium(III)
_journal_coeditor_code           DN2003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m571
_journal_page_last               m573
_journal_paper_doi               10.1107/S1600536806005496
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[V (C9 H11) (C5 H7 O2)2 (C4 H8 O)]'
_chemical_formula_moiety         'C23 H33 O5 V'
_chemical_formula_sum            'C23 H33 O5 V'
_chemical_formula_weight         440.43
_chemical_name_systematic
;
trans-Bis(acetylacetonato-\k^2^O,O')mesityl(tetrahydrofuran-\kO)vanadium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                65.77(3)
_cell_angle_beta                 72.77(3)
_cell_angle_gamma                83.20(3)
_cell_formula_units_Z            2
_cell_length_a                   10.469(2)
_cell_length_b                   10.981(2)
_cell_length_c                   11.811(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      18.0
_cell_volume                     1182.6(5)
_computing_cell_refinement       'SET4 (de Boer et al., 1984)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Enraf--Nonius, 1990)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5625
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.5624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                4116
_reflns_number_total             5363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1182.6(4)
_cod_database_code               2208305
_cod_database_fobs_code          2208305