Dioxido{1-[(phenyl)(2-pyridyl)methylene]-4-(<i>p</i>-tolyl)thiosemicarbazonato}vanadium(V) dimethyl sulfoxide solvate
Mendes, Isolda C.; Speziali, Nivaldo L.; Beraldo, Heloisa; Acta Crystallographica Section E 63 (2007) m2391–m2391; doi:10.1107/S1600536807038275

data_2215108
_publ_section_title
;Dioxido{1-[(phenyl)(2-pyridyl)methylene]-4-(<i>p</i>-tolyl)thiosemicarbazonato}vanadium(V)
 dimethyl sulfoxide solvate
;
_journal_coeditor_code           GK2096
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2391
_journal_page_last               m2391
_journal_paper_doi               10.1107/S1600536807038275
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[V (C20 H17 N4 S) O2], C2 H6 O S'
_chemical_formula_moiety         'C20 H17 N4 O2 S V, C2 H6 O S'
_chemical_formula_sum            'C22 H23 N4 O3 S2 V'
_chemical_formula_weight         506.5
_chemical_name_systematic
;
Dioxido{1-[(phenyl)(2-pyridyl)methylene]-4-(<i>p</i>-\
tolyl)thiosemicarbazonato}vanadium(V) dimethyl sulfoxide solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9269(13)
_cell_length_b                   15.399(2)
_cell_length_c                   22.133(4)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      6.4
_cell_volume                     4746.7(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6630
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+7.659P]where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                2706
_reflns_number_total             4420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        4746.4(12)
_cod_database_code               2215108
_cod_database_fobs_code          2215108