An Oxovanadium(IV) Complex Chelated by Dipyridyl Sulfide
Kondo, M.; Kawata, S.; Kitagawa, S.; Kiso, H.; Munakata, M.; Acta Crystallographica Section C 51 (1995) 567–569; doi:10.1107/S0108270194008127

data_2003307
_publ_section_title
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 An Oxovanadium(IV) Complex Chelated by Dipyridyl Sulfide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              567
_journal_page_last               569
_journal_paper_doi               10.1107/S0108270194008127
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'chemical synthesis'
_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
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                101.77(2)
_cell_angle_beta                 116.20(2)
_cell_angle_gamma                74.31(2)
_cell_formula_units_Z            2
_cell_length_a                   7.847(2)
_cell_length_b                   12.691(3)
_cell_length_c                   7.395(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      11.5
_cell_volume                     633.1(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3129
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -4.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1923
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.000225F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1923
_reflns_number_total             2917
_reflns_observed_criterion       I>3\sI
_cod_data_source_file            as1119.cif
_cod_data_source_block           as1119a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.000225F^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)+0.000225F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        633.2(3)
_cod_database_code               2003307