<i>endo</i>-{6,6'-Diethoxy-2,2'-[(<i>R</i>)-propane-1,2-diylbis(nitrilomethylidene)]diphenolato-<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}oxovanadium(IV)
Hoshina, Gakuse; Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) 1812–1813; doi:10.1107/S0108270199008847

data_2009152
_publ_section_title
<i>endo</i>-{6,6'-Diethoxy-2,2'-[(<i>R</i>)-propane-1,2-diylbis(nitrilomethylidene)]diphenolato-<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}oxovanadium(IV)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1812
_journal_page_last               1813
_journal_paper_doi               10.1107/S0108270199008847
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[V O (C21 H24 N2 O4)]'
_chemical_formula_moiety         'C21 H24 N2 O5 V '
_chemical_formula_structural     '(V O (C21 H24 N2 O4))'
_chemical_formula_sum            'C21 H24 N2 O5 V'
_chemical_formula_weight         435.37
_chemical_name_common
;
endo-{6,6'-Diethoxy-2,2'-[(R)-propane-1,2-diylbis(nitrilomethylidene)]
diphenolato-O,N,N',O'}oxovanadium(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.783(4)
_cell_length_b                   16.645(3)
_cell_length_c                   9.834(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     2092.4(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2737
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   'numerical integration'
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^) + 0.00348(F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                2203
_reflns_number_total             2737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oa1089.cif
_cod_data_source_block           vorpn
_cod_original_cell_volume        2092.2(8)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C21 H24 N2 O5 V '
_cod_database_code               2009152