VO⋯C interactions in crystal structures of oxovanadium-coordination compounds
Stilinović, Vladimir; Bučar, Dejan-Krešimir; Halasz, Ivan; Meštrović, Ernest; New Journal of Chemistry 37 (2013) 619–; doi:10.1039/c2nj40780a

data_7053011
_publ_section_title
;
 V&#xE001;O&#x22EF;C interactions in crystal structures of
 oxovanadium-coordination compounds
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              619
_journal_paper_doi               10.1039/c2nj40780a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C36 H29 N O5 V'
_chemical_formula_sum            'C36 H29 N O5 V'
_chemical_formula_weight         606.54
_chemical_name_common
;bis(1,3-diphenylpropane-1,3-dionato)(3-
methylpyridine)oxovanadium(IV)
;
_chemical_name_systematic
;
bis(1,3-diphenylpropane-1,3-dionato)(3-methylpyridine)oxovanadium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.117(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8327(11)
_cell_length_b                   20.919(3)
_cell_length_c                   13.3107(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2925.2(6)
_computing_cell_refinement
;
Oxford Diffraction (2003). CrysAlis RED. Version
1.171.26 beta. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.
;
_computing_data_collection
;
Oxford Diffraction (2003). CrysAlis CCD. Version
1.171.26 beta. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.
;
_computing_data_reduction
;
Oxford Diffraction (2003). CrysAlis RED. Version
1.171.26 beta. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur3 CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26116
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+3.2076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                5371
_reflns_number_total             6384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40780a.txt
_cod_data_source_block           3-mepy
_cod_original_cell_volume        2925.3(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7053011