#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009876.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009876
loop_
_publ_author_name
'Higes-Rolando, F.J.'
'Perez-Florindo, A.'
'Valenzuela-Calahorro, C.'
'Martin-Ramos, J.D.'
'Romero-Garzon, J.'
_publ_section_title
;
 Oxobis(N-oxopyridine-2-thiolato-N,O)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       ω/2θ
_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/[σ²(Fₒ)+0.0001(Fₒ)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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
V .16180(10) .09720(10) .08190(10) .0401(3)
S(1) .24350(10) .12310(10) -.05840(10) .0498(5)
S(2) .17110(10) -.06810(10) .06250(10) .0485(5)
O(1) .0675(3) .2082(2) .0516(2) .0443(13)
O(2) .0222(3) .0641(2) .1517(2) .0437(13)
O(3) .2646(3) .1249(2) .1482(2) .0537(13)
N(1) .1045(4) .2648(2) -.0130(3) .0352(17)
N(2) .0124(3) -.0244(3) .1831(2) .0332(16)
C(1) .0478(4) .3489(3) -.0213(3) .042(2)
C(2) .0809(5) .4093(3) -.0858(3) .052(2)
C(3) .1704(5) .3859(3) -.1421(3) .051(2)
C(4) .2252(4) .2986(3) -.1342(3) .048(2)
C(5) .1901(4) .2353(3) -.0697(3) .0359(18)
C(6) -.0649(4) -.0398(3) .2483(3) .038(2)
C(7) -.0773(5) -.1280(3) .2828(3) .049(2)
C(8) -.0084(5) -.2011(3) .2498(3) .047(2)
C(9) .0687(5) -.1853(3) .1825(3) .043(2)
C(10) .0791(4) -.0945(3) .1474(3) .0349(17)
H(1) -.0150 .3652 .0201 ?
H(2) .0383 .4680 -.0915 ?
H(3) .1933 .4307 -.1865 ?
H(4) .2882 .2800 -.1727 ?
H(6) -.1125 .0147 .2697 ?
H(7) -.1337 -.1394 .3289 ?
H(8) -.0166 -.2639 .2764 ?
H(9) .1138 -.2364 .1606 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(3) V S(1) 105.60(10) yes
O(3) V S(2) 107.10(10) yes
O(3) V O(1) 110.50(10) yes
O(3) V O(2) 106.50(10) yes
S(1) V S(2) 91.10(10) yes
S(1) V O(1) 82.30(10) yes
S(1) V O(2) 147.70(10) yes
S(2) V O(1) 142.30(10) yes
S(2) V O(2) 82.50(10) yes
O(1) V O(2) 83.70(10) yes
V S(1) C(5) 95.8(2) yes
V S(2) C(10) 95.3(2) yes
V O(1) N(1) 119.4(2) yes
V O(2) N(2) 119.1(2) yes
O(1) N(1) C(1) 116.6(4) yes
O(1) N(1) C(5) 120.8(3) yes
C(1) N(1) C(5) 122.5(4) yes
O(2) N(2) C(6) 118.2(4) yes
O(2) N(2) C(10) 119.1(4) yes
C(6) N(2) C(10) 122.7(4) yes
S(1) C(5) N(1) 117.7(5) yes
S(1) C(5) C(4) 124.8(4) yes
S(2) C(10) N(2) 119.0(4) yes
S(2) C(10) C(9) 123.2(4) yes
N(1) C(1) C(2) 119.4(4) yes
N(1) C(5) C(4) 117.5(4) yes
N(2) C(6) C(7) 120.4(4) yes
N(2) C(10) C(9) 117.8(4) yes
C(1) C(2) C(3) 120.8(4) yes
C(2) C(3) C(4) 119.1(4) yes
C(3) C(4) C(5) 120.6(4) yes
C(6) C(7) C(8) 118.7(4) yes
C(7) C(8) C(9) 120.6(4) yes
C(8) C(9) C(10) 119.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
V O(1) 1.952(3) yes
V O(2) 1.961(3) yes
V O(3) 1.593(3) yes
V S(1) 2.386(2) yes
V S(2) 2.3610(10) yes
S(1) C(5) 1.707(4) yes
S(2) C(10) 1.712(4) yes
O(1) N(1) 1.346(5) yes
O(2) N(2) 1.348(5) yes
N(1) C(1) 1.356(6) yes
N(1) C(5) 1.367(6) yes
N(2) C(6) 1.348(6) yes
N(2) C(10) 1.361(6) yes
C(1) C(2) 1.365(7) yes
C(2) C(3) 1.371(7) yes
C(3) C(4) 1.387(7) yes
C(4) C(5) 1.397(7) yes
C(6) C(7) 1.366(7) yes
C(7) C(8) 1.390(7) yes
C(8) C(9) 1.372(7) yes
C(9) C(10) 1.401(7) yes
C(1) H(1) .980 no
C(2) H(2) .962 no
C(3) H(3) .970 no
C(4) H(4) .961 no
C(6) H(6) .995 no
C(7) H(7) .968 no
C(8) H(8) .984 no
C(9) H(9) .945 no
