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_4317934
_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            'C18 H24 Cl I N2 O2 S2 V'
_chemical_formula_weight         577.80
_chemical_name_systematic
;
  1,6-bis(2'-pyridyl)-2,5-dithiahex-vanadylchlorid
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.09(3)
_cell_angle_beta                 90.19(4)
_cell_angle_gamma                100.78(4)
_cell_formula_units_Z            2
_cell_length_a                   9.842(5)
_cell_length_b                   10.739(5)
_cell_length_c                   11.748(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1090.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7577
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.6672
_exptl_absorpt_correction_T_min  0.2169
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.728
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+8.0473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                5952
_reflns_number_total             6338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011118z_1.cif
_cod_data_source_block           hn157
_cod_original_cell_volume        1090.2(9)
_cod_database_code               4317934