<i>exo</i>-[(<i>RS</i>,<i>SR</i>)-<i>N</i>,<i>N</i>'-Bis(salicylidene)-2,3-butanediaminato]oxovanadium(IV)
Hoshina, Gakuse; Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) 1082–1084; doi:10.1107/S0108270199004187

data_2008700
_publ_section_title
<i>exo</i>-[(<i>RS</i>,<i>SR</i>)-<i>N</i>,<i>N</i>'-Bis(salicylidene)-2,3-butanediaminato]oxovanadium(IV)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1082
_journal_page_last               1084
_journal_paper_doi               10.1107/S0108270199004187
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[V O (C18 H18 N2 O2)]'
_chemical_formula_moiety         'C18 H18 N2 O3 V '
_chemical_formula_sum            'C18 H18 N2 O3 V'
_chemical_formula_weight         361.29
_chemical_name_common
exo-[(RS,SR)-N,N'-Bis(salicylidene)-2,3-butanediaminato]oxovanadium(IV)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.796(3)
_cell_length_b                   7.755(2)
_cell_length_c                   19.315(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1617.0(6)
_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      273.2
_diffrn_measurement_device_type  'Rigaku AFC-5'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3896
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;[International Tables for Crystallography
(1992, Vol. C, Table 6.3.3.3)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             748
_exptl_crystal_size_rad          0.25
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2932
_reflns_number_total             3702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oa1084.cif
_cod_data_source_block           I
_cod_original_cell_volume        1616.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H18 N2 O3 V '
_cod_database_code               2008700