Oxido[2-{(<i>E</i>)-[((1<i>E</i>)-{(<i>E</i>)-2-[1-(2-oxidophenyl)ethylidene]hydrazin-1-ylidene}(prop-2-en-1-ylsulfanyl)methyl)imino]methyl}phenolato]vanadium(IV)
Takjoo, Reza; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m1033–m1034; doi:10.1107/S1600536812029819

data_2235831
_publ_section_title
;
 Oxido[2-{(<i>E</i>)-[((1<i>E</i>)-{(<i>E</i>)-2-[1-(2-oxidophenyl)ethylidene]hydrazin-1-ylidene}(prop-2-en-1-ylsulfanyl)methyl)imino]methyl}phenolato]vanadium(IV)
;
_journal_coeditor_code           HB6874
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1033
_journal_page_last               m1034
_journal_paper_doi               10.1107/S1600536812029819
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V (C19 H17 N3 O2 S) O]'
_chemical_formula_moiety         'C19 H17 N3 O3 S V'
_chemical_formula_sum            'C19 H17 N3 O3 S V'
_chemical_formula_weight         418.36
_chemical_name_systematic
;
Oxido[2-{(<i>E</i>)-[((1<i>E</i>)-{(<i>E</i>)-2-[1-(2-
oxidophenyl)ethylidene]hydrazin-1-ylidene}(prop-2-en-1-
ylsulfanyl)methyl)imino]methyl}phenolato]vanadium(IV)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.083(5)
_cell_angle_beta                 75.577(4)
_cell_angle_gamma                74.821(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1242(3)
_cell_length_b                   9.5605(5)
_cell_length_c                   14.2593(9)
_cell_measurement_reflns_used    5214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.24
_cell_volume                     891.68(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12964
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.943
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+4.9139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                3600
_reflns_number_total             4134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6874.cif
_cod_data_source_block           I
_cod_original_cell_volume        891.68(8)
_cod_database_code               2235831
_cod_database_fobs_code          2235831