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_4329315
_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            'C10 H30 N2 Na2 O18 V2'
_chemical_formula_weight         614.22
_chemical_name_systematic
;
 ?
;
_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                111.9120(10)
_cell_angle_beta                 108.4990(10)
_cell_angle_gamma                94.3550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8295(2)
_cell_length_b                   10.8893(2)
_cell_length_c                   11.5148(2)
_cell_measurement_reflns_used    15486
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      6.96
_cell_volume                     1165.19(4)
_computing_cell_refinement       'Crystal Clear, Rigaku MSC, 2005'
_computing_data_collection       'Crystal Clear, Rigaku MSC, 2005'
_computing_data_reduction        'Crystal Clear, 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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15676
_diffrn_reflns_theta_full        64.98
_diffrn_reflns_theta_max         64.98
_diffrn_reflns_theta_min         6.97
_exptl_absorpt_coefficient_mu    7.899
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Crystal Clear, Rigaku MSC, 2005'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0067(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.6746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3581
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2025878_si_006.cif
_cod_data_source_block           salv337
_cod_database_code               4329315