New sulfate-bridged dinuclear oxidovanadium complexes
Evgenia S. Bazhinaa; Marina E. Nikiforova; Grigory G. Aleksandrov; Nikolay N. Efimov; Helena A. Ugolkova; Oleg M. Nikitin; Tatiana V. Magdesieva; Artem S. Bogomyakov; Vadim V. Minin; Aleksei A. Sidorov; Vladimir M. Novotortsev; Igor L. Eremenko; Inorganica Chimica Acta 392 (2012) 192–198; doi:10.1016/j.ica.2012.06.001

data_1512482
_publ_section_title
;
 New sulfate-bridged dinuclear oxidovanadium complexes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              192
_journal_page_last               198
_journal_paper_doi               10.1016/j.ica.2012.06.001
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C40 H54 N6 O8 S V2'
_chemical_formula_weight         880.83
_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                115.2750(10)
_cell_angle_beta                 91.836(2)
_cell_angle_gamma                92.6380(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5135(11)
_cell_length_b                   14.5163(14)
_cell_length_c                   15.2416(15)
_cell_measurement_temperature    173(2)
_cell_volume                     2297.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13932
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+2.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                5228
_reflns_number_total             8286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-192-198-2.cif
_cod_data_source_block           vp
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512482