Oxobis(<i>N</i>-oxopyridine-2-thiolato-<i>N</i>,<i>O</i>)vanadium(IV)
Higes-Rolando, F.J.; Perez-Florindo, A.; Valenzuela-Calahorro, C.; Martin-Ramos, J.D.; Romero-Garzon, J.; Acta Crystallographica Section C 50 (1994) 1049–1052; doi:10.1107/S0108270194000089

data_2009876
_publ_section_title
;
 Oxobis(<i>N</i>-oxopyridine-2-thiolato-<i>N</i>,<i>O</i>)vanadium(IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1049
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108270194000089
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H8 N2 O3 S2 V'
_chemical_formula_weight         319.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1989)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.227(2)
_cell_length_b                   14.155(5)
_cell_length_c                   15.476(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7
_cell_volume                     2459.4(11)
_diffrn_measurement_device       'Stoe-Siemens AED-2 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3927
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      1.73
_exptl_crystal_density_method    'flotation in tetrabromoethaene-ethilene'
_exptl_crystal_description       bipyramid
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         '1.56 near V'
_refine_diff_density_min         '-0.97 near C(10)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    'H atoms ; see text'
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2262
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef I
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0001(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          2262
_reflns_number_total             3893
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            ka1029.cif
_cod_data_source_block           ka1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0001(F~o~)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.0001(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C10 H8 N2 O3 S2 V1'
_cod_database_code               2009876