The first adduct of bis(1,3-diphenyl-1,3-propanedionato)oxovanadium(IV)
Meštrović, Ernest; Bučar, Dejan-Krešimir; Halasz, Ivan; Stilinović, Vladimir; Acta Crystallographica Section E 60 (2004) m1920–m1922; doi:10.1107/S1600536804029915

data_2204728
_publ_section_title
;
 The first adduct of
 bis(1,3-diphenyl-1,3-propanedionato)oxovanadium(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1920
_journal_page_last               m1922
_journal_paper_doi               10.1107/S1600536804029915
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[V (C15 H10 O2)2 O (C5 H5 N)]'
_chemical_formula_moiety         'C35 H27 N O5 V'
_chemical_formula_sum            'C35 H27 N O5 V'
_chemical_formula_weight         592.52
_chemical_name_systematic
;
bis(1,3-diphenyl-1,3-propanedionato-\k^2^O,O')oxo(pyridine-\kN)vanadium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.920(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.291(4)
_cell_length_b                   18.973(4)
_cell_length_c                   9.831(2)
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      2.3
_cell_volume                     2824.9(11)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and SCHAKAL99 (Keller & Pierrard, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford Xcalibur 3 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20841
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         4.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         '3 frames'
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                3404
_reflns_number_total             4865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6017.cif
_cod_data_source_block           I
_cod_original_cell_volume        2824.9(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2204728
_cod_database_fobs_code          2204728