#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003307
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	567
_journal_page_last    	569
_publ_section_title
;
An Oxovanadium(IV) Complex Chelated by Bipyridyl Sulfide
;
_chemical_formula_moiety    	'[V O Cl2 (C10 H8 N2 S)]'
_chemical_formula_sum    	'C10 H8 Cl2 N2 O S V'
_chemical_formula_weight    	326.09
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.847(2)
_cell_length_b    	12.691(3)
_cell_length_c    	7.395(2)
_cell_angle_alpha    	101.77(2)
_cell_angle_beta    	116.20(2)
_cell_angle_gamma    	74.31(2)
_cell_volume    	633.2(3)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.710
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	11.5
_cell_measurement_theta_max    	16.6
_exptl_absorpt_coefficient_mu    	1.326
_cell_measurement_temperature    	293
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.25
_exptl_crystal_size_mid    	0.25
_exptl_crystal_size_min    	0.20
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'green'
_chemical_compound_source    	'chemical synthesis'
_diffrn_measurement_device    	'Rigaku AFC-5R'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3129
_reflns_number_total    	2917
_reflns_number_observed    	1923
_reflns_observed_criterion    	I>3\sI
_diffrn_reflns_av_R_equivalents    	0.026
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	-15
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	-8
_diffrn_reflns_limit_l_max    	8
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	-4.5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.035
_refine_ls_wR_factor_obs    	0.040
_refine_ls_goodness_of_fit_obs    	1.20
_refine_ls_number_reflns    	1923
_refine_ls_number_parameters    	186
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w=1/[\s^2^(F)+0.000225F^2^]'
_refine_ls_shift/esd_max    	0.08
_refine_diff_density_max    	0.33
_refine_diff_density_min    	-0.26
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    V(1) .21741(8) .25220(5) .56366(8) 2.56(2)
    Cl(1) .2204(1) .07135(7) .4329(1) 3.69(4)
    Cl(2) .0999(1) .31037(7) .2444(1) 3.44(4)
    S(1) .6610(1) .21148(7) .6877(1) 3.17(4)
    O(1) .0424(3) .2999(2) .6270(4) 4.0(1)
    N(1) .3718(4) .3814(2) .6735(4) 2.8(1)
    N(2) .4233(4) .1900(2) .8389(4) 2.6(1)
    C(1) .2900(6) .4883(3) .6935(6) 33.4(2)
    C(2) .3930(7) .5692(3) .7506(6) 4.0(2)
    C(3) .5863(7) .5415(3) .7891(6) 4.2(2)
    C(4) .6750(6) .4322(3) .7747(6) 3.5(2)
    C(5) .5634(5) .3548(3) .7168(5) 2.7(1)
    C(6) .3779(6) .1649(3) .9765(5) 3.1(2)
    C(7) .5160(6) .1195(3) 1.1501(6) 3.5(2)
    C(8) .7078(6) .0984(3) 1.1820(6) 3.8(2)
    C(9) .7578(6) .1250(3) 1.0428(5) 3.2(2)
    C(10) .6110(5) .1715(3) .8738(5) 2.6(1)
    H(1) .167(5) .497(3) .669(5) 2.5(7)
    H(2) .326(5) .637(3) .757(5) 2.5(7)
    H(3) .645(6) .597(3) .821(6) 5(1)
    H(4) .794(6) .411(3) .794(6) 4(1)
    H(6) .252(5) .174(2) .947(5) 2.0(7)
    H(7) .478(6) .100(3) 1.242(6) 5(1)
    H(8) .803(5) .070(3) 1.301(5) 3.4(8)
    H(9) .879(5) .113(3) 1.054(5) 2.3(7)
_cod_database_code 2003307