Synthesis and Characterization of Vanadium(IV) Complexes with cis-Inositol in Aqueous Solution and in the Solid-State
Bernd Morgenstern; Barbara Kutzky; Christian Neis; Stefan Stucky; Kaspar Hegetschweiler; Eugenio Garribba; Giovanni Micera; Inorganic Chemistry 46 (2007) 3903–3915; doi:10.1021/ic0618504

data_4307305
_publ_section_title
;
Synthesis and Characterization of Vanadium(IV) Complexes with cis-Inositol
in Aqueous Solution and in the Solid-State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3903
_journal_page_last               3915
_journal_paper_doi               10.1021/ic0618504
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C12 H30 Na6 O26 S2 V'
_chemical_formula_weight         843.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.5480(10)
_cell_length_b                   9.5480(10)
_cell_length_c                   27.314(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2156.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4541
_diffrn_reflns_theta_full        23.89
_diffrn_reflns_theta_max         23.89
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.690
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1293
_refine_diff_density_max         0.565
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.259
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+14.2904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                631
_reflns_number_total             752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618504si20070214_125158_2.cif
_cod_data_source_block           '[Na6V(inoH-3)2](SO4)2x6H2O'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4307305