VSb(SeO3)4, First Selenite Containing V3+ Cation: Synthesis, Structure, Characterization, Magnetic Properties, and Calculations
Yiseul Shin; Dong Woo Lee; Kwang Yong Choi; Hyun-Joo Koo; Kang Min Ok; Inorganic Chemistry 52 (2013) 14224–14230; doi:10.1021/ic4021564

data_4337005
_publ_section_title
;
 VSb(SeO3)4, First Selenite Containing V3+ Cation: Synthesis, Structure,
 Characterization, Magnetic Properties, and Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14224
_journal_page_last               14230
_journal_paper_doi               10.1021/ic4021564
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'O6 Sb0.5 Se2 V0.5'
_chemical_formula_weight         340.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0301(7)
_cell_length_b                   8.0301(7)
_cell_length_c                   8.0301(7)
_cell_measurement_temperature    298.0(2)
_cell_volume                     517.80(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.1869
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6999
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         4.4
_exptl_absorpt_coefficient_mu    17.632
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    4.365
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0034(6)
_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   0.9
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                131
_reflns_number_total             220
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic4021564_si_002.cif
_cod_data_source_block           SbVSe4O12
_cod_database_code               4337005