X-ray Analysis of Bond Elongation in VO(acac)2 at the Excited State
Manabu Hoshino; Akiko Sekine; Hidehiro Uekusa; Yuji Ohashi; Chemistry Letters 34 (2005) 1228–; doi:10.1246/cl.2005.1228

data_8000027
_publ_section_title
;
 X-ray Analysis of Bond Elongation in VO(acac)2 at the Excited State
;
_journal_issue                   9
_journal_name_full               'Chemistry Letters'
_journal_page_first              1228
_journal_paper_doi               10.1246/cl.2005.1228
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C10 H14 O5 V'
_chemical_formula_weight         265.15
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.842(1)
_cell_angle_beta                 72.124(1)
_cell_angle_gamma                66.866(1)
_cell_formula_units_Z            2
_cell_length_a                   7.3731(2)
_cell_length_b                   8.1726(2)
_cell_length_c                   11.2215(1)
_cell_measurement_temperature    141(2)
_cell_volume                     579.92(2)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT & SADABS'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Siemens SMART CCD area detector system'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku ratating anode Ultrax18'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10291
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.758194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PROGRAM SADABS was used.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.059
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                3512
_reflns_number_total             3993
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8000027