Thiofunctional Vanadium Complexes
Henning Nekola; Dongren Wang; Cerstin Grüning; Jessica Gätjens; Axel Behrens; Dieter Rehder; Inorganic Chemistry 41 (2002) 2379–2384; doi:10.1021/ic011118z

data_4317935
_publ_contact_author
;
         'Wang Dongren'
         Institut f\"ur Anorganische und Angewandte Chemie
         Universit\"at Hamburg
         Martin-Luther-King-Platz 6
         20146 Hamburg
         Bundesrepublik Deutschland
;
_publ_contact_author_email       wang@chemie.uni-hamburg.de
_publ_contact_author_fax         '+49 40 42838 2893'
_publ_contact_author_phone       '+49 40 42838 6084'
_publ_section_title
;
 Thiofunctional Vanadium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2379
_journal_page_last               2384
_journal_paper_doi               10.1021/ic011118z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C23 H23 Br N O S4 V'
_chemical_formula_weight         588.51
_chemical_name_systematic
;
  2,6-bis(2'-mercaptophenylthio)dimethylpyridine-vanadiumbromid(III)
;
_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                 96.8330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5001(4)
_cell_length_b                   13.9969(5)
_cell_length_c                   16.4615(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2402.14(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64463
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_correction_T_min  0.3221
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                6999
_reflns_number_total             8614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011118z_2.cif
_cod_data_source_block           vbrhn
_cod_database_code               4317935