Effects of Heteroatoms on Electronic States of Divanadium-Substituted γ-Keggin-type Polyoxometalates.
Uehara, Kazuhiro; Miyachi, Takuya; Nakajima, Takahito; Mizuno, Noritaka; Inorganic chemistry 53 (2014) 3907–; doi:10.1021/ic5005209

data_4337938
_publ_section_title
;
 Effects of Heteroatoms on Electronic States of Divanadium-Substituted
 \g-Keggin-type Polyoxometalates.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3907
_journal_paper_doi               10.1021/ic5005209
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C67 N4 O40 Si1 V2 W10'
_chemical_formula_sum            'C67 N4 O40 Si V2 W10'
_chemical_formula_weight         3469.18
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2013-01-20T18:12:45-00:00
_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                   24.6549(2)
_cell_length_b                   25.1382(2)
_cell_length_c                   17.20050(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     10660.52(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14484
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    10.989
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         2.55
_refine_diff_density_min         -2.238
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.099(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         14484
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+139.9846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                13840
_reflns_number_total             14484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5005209_si_001.cif
_cod_data_source_block           2SiPr
_cod_depositor_comments
'Adding full bibliography for 4337933--4337938.cif.'
_cod_database_code               4337938