α-ScVSe2O8, β-ScVSe2O8, and ScVTe2O8: New Quaternary Mixed Metal Oxides Composed of Only Second-Order Jahn-Teller Distortive Cations
Yeong Hun Kim; Dong Woo Lee; Kang Min Ok; Inorganic Chemistry 52 (2013) 11450–11456; doi:10.1021/ic401769s

data_4336280
_publ_section_title
;
 \a-ScVSe2O8, \b-ScVSe2O8, and ScVTe2O8: New Quaternary Mixed Metal Oxides
 Composed of Only Second-Order Jahn-Teller Distortive Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11450
_journal_page_last               11456
_journal_paper_doi               10.1021/ic401769s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'O8 Sc Te2 V'
_chemical_formula_weight         479.1
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.400(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9774(2)
_cell_length_b                   5.08710(10)
_cell_length_c                   16.5654(4)
_cell_measurement_temperature    298.0(2)
_cell_volume                     671.07(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Breeze'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9957
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    10.932
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.742
_exptl_crystal_description       Plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.607
_refine_diff_density_min         -1.76
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                1006
_reflns_number_total             1246
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic401769s_si_002_3.cif
_cod_data_source_block           ScVTe2O8
_cod_database_code               4336280