#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:14:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179473 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337088.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_4337088
loop_
_publ_author_name
'Kim, Yeong Hun'
'Lee, Dong Woo'
'Ok, Kang Min'
_publ_section_title
;
 Noncentrosymmetric YVSe2O8 and Centrosymmetric YVTe2O8: Macroscopic
 Centricities Influenced by the Size of Lone Pair Cation Linkers.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1250
_journal_page_last               1256
_journal_paper_doi               10.1021/ic402929m
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'O8 Se2 V Y'
_chemical_formula_weight         425.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_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                   10.4036(4)
_cell_length_b                   7.5904(3)
_cell_length_c                   7.8341(3)
_cell_measurement_temperature    298.0(2)
_cell_volume                     618.64(4)
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2344
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    22.617
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_process_details
; 
SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    4.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.326
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0463
_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)+(0.0675P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                615
_reflns_number_total             662
_reflns_threshold_expression     >2sĬ)
_cod_data_source_file            ic402929m_si_002.cif
_cod_data_source_block           YVSe2O8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Abm2
_cod_database_code               4337088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z'
'-x, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1, z+1/2'
'-x, y+1, z+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
Y1 Y 0.5 0.5 0.8418(2) 0.0080(4) Uani 1 2 d S
Se1 Se 0.22449(18) 0.75 0.6964(2) 0.0112(5) Uani 1 2 d S
Se2 Se 0.29861(18) 0.25 0.6559(2) 0.0108(5) Uani 1 2 d S
V1 V 0 0.5 0.8566(6) 0.0375(12) Uani 1 2 d S
O1 O 0.1745(8) 0.5718(11) 0.8152(11) 0.0146(18) Uiso 1 1 d .
O2 O 0 0.5 1.0628(17) 0.016(3) Uiso 1 2 d S
O3 O 0.0464(12) 0.25 0.8271(18) 0.019(3) Uiso 1 2 d S
O4 O 0.3793(12) 0.75 0.7619(16) 0.010(2) Uiso 1 2 d S
O5 O 0.3648(11) 0.25 0.8576(16) 0.009(2) Uiso 1 2 d S
O6 O 0.3887(8) 0.0761(10) 0.5885(12) 0.0124(17) Uiso 1 1 d .
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'
Y Y -2.7962 3.5667 '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
O6 Y1 O6 67.6(4) 6_655 5
O6 Y1 O4 75.8(4) 6_655 2_665
O6 Y1 O4 133.2(3) 5 2_665
O6 Y1 O4 133.2(3) 6_655 .
O6 Y1 O4 75.8(4) 5 .
O4 Y1 O4 149.3(6) 2_665 .
O6 Y1 O5 81.9(3) 6_655 2_665
O6 Y1 O5 93.1(3) 5 2_665
O4 Y1 O5 110.0(3) 2_665 2_665
O4 Y1 O5 71.6(3) . 2_665
O6 Y1 O5 93.1(3) 6_655 .
O6 Y1 O5 81.9(3) 5 .
O4 Y1 O5 71.6(3) 2_665 .
O4 Y1 O5 110.0(3) . .
O5 Y1 O5 174.0(6) 2_665 .
O6 Y1 O6 151.5(4) 6_655 3
O6 Y1 O6 120.9(3) 5 3
O4 Y1 O6 80.9(3) 2_665 3
O4 Y1 O6 73.4(3) . 3
O5 Y1 O6 122.0(4) 2_665 3
O5 Y1 O6 63.7(4) . 3
O6 Y1 O6 120.9(3) 6_655 4_655
O6 Y1 O6 151.5(4) 5 4_655
O4 Y1 O6 73.4(3) 2_665 4_655
O4 Y1 O6 80.9(3) . 4_655
O5 Y1 O6 63.7(4) 2_665 4_655
O5 Y1 O6 122.0(4) . 4_655
O6 Y1 O6 66.2(4) 3 4_655
O6 Y1 Se2 124.09(19) 6_655 .
O6 Y1 Se2 101.6(2) 5 .
O4 Y1 Se2 75.5(3) 2_665 .
O4 Y1 Se2 90.5(2) . .
O5 Y1 Se2 153.5(3) 2_665 .
O5 Y1 Se2 32.2(3) . .
O6 Y1 Se2 31.7(2) 3 .
O6 Y1 Se2 94.8(2) 4_655 .
O6 Y1 Se2 101.6(2) 6_655 2_665
O6 Y1 Se2 124.09(19) 5 2_665
O4 Y1 Se2 90.5(2) 2_665 2_665
O4 Y1 Se2 75.5(3) . 2_665
O5 Y1 Se2 32.2(3) 2_665 2_665
O5 Y1 Se2 153.5(3) . 2_665
O6 Y1 Se2 94.8(2) 3 2_665
O6 Y1 Se2 31.7(2) 4_655 2_665
Se2 Y1 Se2 125.49(9) . 2_665
O6 Y1 Y1 104.38(19) 6_655 3_565
O6 Y1 Y1 75.62(19) 5 3_565
O4 Y1 Y1 143.5(2) 2_665 3_565
O4 Y1 Y1 36.5(2) . 3_565
O5 Y1 Y1 36.6(2) 2_665 3_565
O5 Y1 Y1 143.4(2) . 3_565
O6 Y1 Y1 104.11(18) 3 3_565
O6 Y1 Y1 75.89(18) 4_655 3_565
Se2 Y1 Y1 126.64(2) . 3_565
Se2 Y1 Y1 53.36(2) 2_665 3_565
O6 Y1 Y1 75.62(19) 6_655 3
O6 Y1 Y1 104.38(19) 5 3
O4 Y1 Y1 36.5(2) 2_665 3
O4 Y1 Y1 143.5(2) . 3
O5 Y1 Y1 143.4(2) 2_665 3
O5 Y1 Y1 36.6(2) . 3
O6 Y1 Y1 75.89(18) 3 3
O6 Y1 Y1 104.11(18) 4_655 3
Se2 Y1 Y1 53.36(2) . 3
Se2 Y1 Y1 126.64(2) 2_665 3
Y1 Y1 Y1 180.00(11) 3_565 3
O4 Se1 O1 97.1(4) . .
O4 Se1 O1 97.1(4) . 3_565
O1 Se1 O1 103.5(6) . 3_565
O6 Se2 O6 101.7(5) 3 .
O6 Se2 O5 93.7(4) 3 .
O6 Se2 O5 93.7(4) . .
O6 Se2 Y1 46.9(3) 3 .
O6 Se2 Y1 104.0(3) . .
O5 Se2 Y1 46.9(2) . .
O6 Se2 Y1 104.0(3) 3 3
O6 Se2 Y1 46.9(3) . 3
O5 Se2 Y1 46.9(2) . 3
Y1 Se2 Y1 73.28(4) . 3
O2 V1 O1 99.7(3) . 2_565
O2 V1 O1 99.7(3) . .
O1 V1 O1 160.6(6) 2_565 .
O2 V1 O3 96.7(5) . .
O1 V1 O3 86.5(4) 2_565 .
O1 V1 O3 91.3(4) . .
O2 V1 O3 96.7(5) . 2_565
O1 V1 O3 91.3(4) 2_565 2_565
O1 V1 O3 86.5(4) . 2_565
O3 V1 O3 166.6(9) . 2_565
O2 V1 O2 180.000(7) . 7_554
O1 V1 O2 80.3(3) 2_565 7_554
O1 V1 O2 80.3(3) . 7_554
O3 V1 O2 83.3(5) . 7_554
O3 V1 O2 83.3(5) 2_565 7_554
Se1 O1 V1 126.8(5) . .
V1 O2 V1 180.000(3) . 7
V1 O3 V1 148.5(7) 3 .
Se1 O4 Y1 126.0(2) . 3_565
Se1 O4 Y1 126.0(2) . .
Y1 O4 Y1 107.1(5) 3_565 .
Se2 O5 Y1 100.9(4) . .
Se2 O5 Y1 100.9(4) . 3
Y1 O5 Y1 106.7(4) . 3
Se2 O6 Y1 136.4(5) . 5_544
Se2 O6 Y1 101.4(4) . 3
Y1 O6 Y1 113.1(3) 5_544 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O6 2.326(9) 6_655
Y1 O6 2.326(9) 5
Y1 O4 2.360(7) 2_665
Y1 O4 2.360(7) .
Y1 O5 2.365(7) 2_665
Y1 O5 2.365(7) .
Y1 O6 2.369(9) 3
Y1 O6 2.369(9) 4_655
Y1 Se2 3.1798(16) .
Y1 Se2 3.1798(16) 2_665
Y1 Y1 3.79520(15) 3_565
Y1 Y1 3.79520(15) 3
Se1 O4 1.690(12) .
Se1 O1 1.722(8) .
Se1 O1 1.722(8) 3_565
Se2 O6 1.703(8) 3
Se2 O6 1.703(8) .
Se2 O5 1.724(12) .
Se2 Y1 3.1798(16) 3
V1 O2 1.616(14) .
V1 O1 1.923(9) 2_565
V1 O1 1.923(9) .
V1 O3 1.972(4) .
V1 O3 1.972(4) 2_565
V1 O2 2.301(14) 7_554
O2 V1 2.301(14) 7
O3 V1 1.972(4) 3
O4 Y1 2.360(7) 3_565
O5 Y1 2.365(7) 3
O6 Y1 2.326(9) 5_544
O6 Y1 2.369(9) 3
