Amphiprotic Properties of a Bis(μ-hydroxo)divanadium(IV)-Substituted γ-Keggin-Type Silicodecatungstate Containing Two Different Kinds of Hydroxyl Moieties.
Uehara, Kazuhiro; Miyachi, Takuya; Mizuno, Noritaka; Inorganic chemistry 53 (2014) 5341–5347; doi:10.1021/ic500642v

data_4338366
_publ_section_title
;
 Amphiprotic Properties of a Bis(\m-hydroxo)divanadium(IV)-Substituted
 \g-Keggin-Type Silicodecatungstate Containing Two Different Kinds of
 Hydroxyl Moieties.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5341
_journal_page_last               5347
_journal_paper_doi               10.1021/ic500642v
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C65 N4 O41 Si1 V2 W10'
_chemical_formula_sum            'C65 N4 O41 Si V2 W10'
_chemical_formula_weight         3461.07
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2012-09-19T12:26:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.83890(10)
_cell_length_b                   24.4643(2)
_cell_length_c                   31.1980(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     11325.60(14)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15555
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    10.441
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6596
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_platon_squeeze_details
;
;
_refine_diff_density_max         3.01
_refine_diff_density_min         -2.744
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.500(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         15555
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+103.2196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                15047
_reflns_number_total             15555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500642v_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4338363--4338368.cif.'
_cod_database_code               4338366