pH-Specific Structural Speciation of the Ternary V(V)-Peroxido-Betaine System: A Chemical Reactivity-Structure Correlation
C. Gabriel; E. Kioseoglou; J. Venetis; V. Psycharis; C. P. Raptopoulou; A. Terzis; G. Voyiatzis; M. Bertmer; C. Mateescu; A. Salifoglou; Inorganic Chemistry 51 (2012) 6056–6069; doi:10.1021/ic2025878

data_4329313
_publ_section_title
;
 pH-Specific Structural Speciation of the Ternary V(V)-Peroxido-Betaine
 System: A Chemical Reactivity-Structure Correlation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6056
_journal_page_last               6069
_journal_paper_doi               10.1021/ic2025878
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C5 H20.5 N3 O12.75 V2'
_chemical_formula_weight         428.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.9080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0809(2)
_cell_length_b                   14.8646(2)
_cell_length_c                   17.5309(2)
_cell_measurement_reflns_used    14786
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.85
_cell_measurement_theta_min      6.70
_cell_volume                     3136.62(8)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17763
_diffrn_reflns_theta_full        64.98
_diffrn_reflns_theta_max         64.98
_diffrn_reflns_theta_min         6.70
_exptl_absorpt_coefficient_mu    10.676
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                4108
_reflns_number_total             5181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2025878_si_002.cif
_cod_data_source_block           salv4
_cod_original_formula_sum        'C5 H20.50 N3 O12.75 V2'
_cod_database_code               4329313