[<i>N</i>,<i>N</i>'-Bis(salicylidene)ethylenediamine](isothiocyanato)oxovanadium(V)
Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) IUC9900008–; doi:10.1107/S0108270199099898

data_2008189
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(salicylidene)ethylenediamine](isothiocyanato)oxovanadium(V)'
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900008
_journal_paper_doi               10.1107/S0108270199099898
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[V (C16 H14 N2 O2) (N C S) O]'
_chemical_formula_moiety         'C17 H14 N3 O3 S V '
_chemical_formula_structural     '(V O (C16 H14 N2 O2) (N C S))'
_chemical_formula_sum            'C17 H14 N3 O3 S V'
_chemical_formula_weight         391.32
_chemical_name_common
(N,N'-disalicylideneethylenediamine)(isothiocyanato)oxovanadium(V)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.436(3)
_cell_length_b                   28.732(3)
_cell_length_c                   8.592(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      13.4
_cell_volume                     3419.8(12)
_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/Rigaku 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      297
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'shield tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.094
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6608
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00130|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3537
_reflns_number_total             6313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0085.cif
_cod_data_source_block           1
_cod_original_cell_volume        3420.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H14 N3 O3 S V '
_cod_database_code               2008189