[Di-2-pyridyl ketone <i>N</i>^4^,<i>N</i>^4^-(butane-1,4-diyl)thiosemicarbazonato-κ^3^<i>N</i>,<i>N</i>',<i>S</i>]dioxovanadium(V)
Varughese Philip; E. Manoj; M. R. Prathapachandra Kurup; Munirathinam Nethaji; Acta Crystallographica Section C 61 (2005) m488–m490; doi:10.1107/S0108270105030337

data_2015144
_publ_section_title
;[Di-2-pyridyl ketone
 <i>N</i>^4^,<i>N</i>^4^-(butane-1,4-diyl)thiosemicarbazonato-\k^3^<i>N</i>,<i>N</i>',<i>S</i>]dioxovanadium(V)
;
_journal_coeditor_code           GA1108
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m488
_journal_page_last               m490
_journal_paper_doi               10.1107/S0108270105030337
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[V (C16 H16 N5 S) O2]'
_chemical_formula_moiety         'C16 H16 N5 O2 S V'
_chemical_formula_sum            'C16 H16 N5 O2 S V'
_chemical_formula_weight         393.34
_chemical_name_systematic
;
[Di-2-pyridyl ketone N^4^,N^4^-(butane-1,4-diyl)thiosemicarbazonato-
\k^3^N,N',S]dioxovanadium(V)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.727(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.718(5)
_cell_length_b                   10.794(5)
_cell_length_c                   13.868(6)
_cell_measurement_reflns_used    545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.40
_cell_volume                     1728.9(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      293(2)
_diffrn_detector_area_resol_mean 0.2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15040
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8586
_exptl_absorpt_correction_T_min  0.7631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.1736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                3223
_reflns_number_total             4189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1728.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015144
_cod_database_fobs_code          2015144