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_4336278
_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 Se2 V'
_chemical_formula_weight         381.82
_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                 104.5740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.96460(10)
_cell_length_b                   5.12600(10)
_cell_length_c                   14.4802(2)
_cell_measurement_temperature    298.0(2)
_cell_volume                     643.992(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8890
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    13.814
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.938
_exptl_crystal_description       Rod
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0027(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   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.02
_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^)+(0.0199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                1325
_reflns_number_total             1587
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic401769s_si_002_1.cif
_cod_data_source_block           alpha_ScVSe2O8
_cod_original_cell_volume        643.991(17)
_cod_database_code               4336278