{2-[(2-Hydroxyphenyl)iminomethyl]phenolato}(<i>N</i>-oxido-<i>N</i>-phenylbenzamide)oxovanadium(V)
Shan Gao; Li-Hua Huo; Zhao-Peng Deng; Hui Zhao; Acta Crystallographica Section E 61 (2005) m978–m980; doi:10.1107/S1600536805012602

data_2205703
_publ_section_title
{2-[(2-Hydroxyphenyl)iminomethyl]phenolato}(<i>N</i>-oxido-<i>N</i>-phenylbenzamide)oxovanadium(V)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m978
_journal_page_last               m980
_journal_paper_doi               10.1107/S1600536805012602
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[V (C13 H9 N O2) (C13 H10 N O2) O]'
_chemical_formula_moiety         'C26 H19 N2 O5 V'
_chemical_formula_sum            'C26 H19 N2 O5 V'
_chemical_formula_weight         490.37
_chemical_name_systematic
;
{2-[(2-Hydroxyphenyl)iminomethyl]phenolato}(N-oxido-N-
phenylbenzamide)oxovanadium(V)
;
_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                104.84(3)
_cell_angle_beta                 91.11(3)
_cell_angle_gamma                92.08(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0795(18)
_cell_length_b                   10.134(2)
_cell_length_c                   12.624(3)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.98
_cell_volume                     1121.6(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11056
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.2634P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4098
_reflns_number_total             5076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er6010.cif
_cod_data_source_block           I
_cod_database_code               2205703
_cod_database_fobs_code          2205703