{2-[1-(2-Amino-2-methylpropylimino)ethyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}dioxidovanadium(V)
Romanowski, Grzegorz; Wera, Michał; Sikorski, Artur; Acta Crystallographica Section E 65 (2009) m190–; doi:10.1107/S1600536808042839

data_2220875
_publ_section_title
{2-[1-(2-Amino-2-methylpropylimino)ethyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}dioxidovanadium(V)
_journal_coeditor_code           NG2526
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m190
_journal_paper_doi               10.1107/S1600536808042839
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[V (C12 H17 N2 O) O2]'
_chemical_formula_moiety         'C12 H17 N2 O3 V'
_chemical_formula_sum            'C12 H17 N2 O3 V'
_chemical_formula_weight         288.22
_chemical_name_systematic
;
{2-[1-(2-Amino-2-methylpropylimino)ethyl]phenolato-
\k^3^<i>N</i>,<i>N'</i>,<i>O</i>}dioxidovanadium(V)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1198(6)
_cell_length_b                   15.7408(8)
_cell_length_c                   7.6448(3)
_cell_measurement_reflns_used    2126
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      3.17
_cell_volume                     1338.10(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11574
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.157
_refine_ls_abs_structure_details 'Flack (1983), 849 Friedel pairs'
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_extinction_coef       0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0211P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                1387
_reflns_number_total             2126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2526.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2c -2n '
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_database_code               2220875
_cod_database_fobs_code          2220875