#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:14:35 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179473 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337005
loop_
_publ_author_name
'Yiseul Shin'
'Dong Woo Lee'
'Kwang Yong Choi'
'Hyun-Joo Koo'
'Kang Min Ok'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0119P)²+0.0000P] where P=(Fo²+2Fc²)/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     >2sĬ)
_cod_data_source_file            ic4021564_si_002.cif
_cod_data_source_block           SbVSe4O12
_cod_database_code               4337005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.16734(8) 0.16734(8) 0.16734(8) 0.0167(3) Uani 1 3 d S
Sb1 Sb 0.5 0 0 0.0127(4) Uani 0.5 6 d SP
V1 V 0.5 0 0 0.0127(4) Uani 0.5 6 d SP
O1 O 0.2582(5) 0.0318(5) 0.0317(5) 0.0212(11) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.0167(3) 0.0167(3) 0.0167(3) -0.0004(3) -0.0004(3) -0.0004(3)
Sb1 0.0127(4) 0.0127(4) 0.0127(4) -0.0008(4) 0.0008(4) -0.0008(4)
V1 0.0127(4) 0.0127(4) 0.0127(4) -0.0008(4) 0.0008(4) -0.0008(4)
O1 0.015(2) 0.027(3) 0.022(3) -0.007(2) 0.001(2) 0.003(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Se1 O1 97.98(19) 9 5
O1 Se1 O1 97.98(19) 9 .
O1 Se1 O1 97.98(19) 5 .
O1 Sb1 O1 180.0(3) 12_554 24_656
O1 Sb1 O1 90.94(18) 12_554 .
O1 Sb1 O1 89.06(18) 24_656 .
O1 Sb1 O1 89.06(18) 12_554 18_655
O1 Sb1 O1 90.94(18) 24_656 18_655
O1 Sb1 O1 89.06(18) . 18_655
O1 Sb1 O1 90.94(18) 12_554 6
O1 Sb1 O1 89.06(18) 24_656 6
O1 Sb1 O1 90.94(18) . 6
O1 Sb1 O1 180.0(2) 18_655 6
O1 Sb1 O1 89.06(18) 12_554 13_655
O1 Sb1 O1 90.94(18) 24_656 13_655
O1 Sb1 O1 180.00(5) . 13_655
O1 Sb1 O1 90.94(18) 18_655 13_655
O1 Sb1 O1 89.06(18) 6 13_655
Se1 O1 Sb1 125.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O1 1.704(4) 9
Se1 O1 1.704(4) 5
Se1 O1 1.704(4) .
Sb1 O1 1.975(4) 12_554
Sb1 O1 1.975(4) 24_656
Sb1 O1 1.975(4) .
Sb1 O1 1.975(4) 18_655
Sb1 O1 1.975(4) 6
Sb1 O1 1.975(4) 13_655
