# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

 
data_ThV2SeO9 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'Thorium vanadate selenite'
_chemical_melting_point           'N/A'
_chemical_formula_moiety          'Th(VO3)2(SeO3)'
_chemical_formula_sum 
 'O9 Se Th V2' 
_chemical_formula_weight          556.88 
 
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   0.0060 
 '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' 
 'Th'  'Th'  -7.2400   8.8979 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'orthorhombic' 
_symmetry_space_group_name_H-M    'Pbcm' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z' 
 '-x, -y, -z' 
 'x, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x, y-1/2, z' 
 
_cell_length_a                    6.839(2) 
_cell_length_b                    14.481(5) 
_cell_length_c                    7.149(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      708.0(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     1522 
_cell_measurement_theta_min       2.81 
_cell_measurement_theta_max       27.510 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.020 
_exptl_crystal_size_mid           0.005
_exptl_crystal_size_min           0.005 
_exptl_crystal_density_meas       'N/A' 
_exptl_crystal_density_diffrn     5.224 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              968 
_exptl_absorpt_coefficient_mu     28.701 
_exptl_absorpt_correction_type    'numerical' 
_exptl_absorpt_correction_T_min   0.842 
_exptl_absorpt_correction_T_max   0.866 
_exptl_absorpt_process_details    'shelxprep' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Imus microfocused' 
_diffrn_radiation_monochromator   'Quazar optics' 
_diffrn_measurement_device_type   'BRUKER apex II' 
_diffrn_measurement_method        '0.5 wide w/ exposures' 
_diffrn_detector_area_resol_mean  0 
_diffrn_reflns_number             3371 
_diffrn_reflns_av_R_equivalents   0.0396 
_diffrn_reflns_av_sigmaI/netI     0.0368 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.81 
_diffrn_reflns_theta_max          27.51 
_reflns_number_total              866 
_reflns_number_gt                 736 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'smart'  
_computing_cell_refinement        'smart saint' 
_computing_data_reduction         'SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXS-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material   'SHELXCIF-97 (Sheldrick, 2000)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0243P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          866 
_refine_ls_number_parameters      71 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0316 
_refine_ls_R_factor_gt            0.0239 
_refine_ls_wR_factor_ref          0.0530 
_refine_ls_wR_factor_gt           0.0503 
_refine_ls_goodness_of_fit_ref    1.057 
_refine_ls_restrained_S_all       1.057 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Th1 Th 0.85570(5) 0.04456(2) 0.2500 0.00538(11) Uani 1 2 d S . . 
Se1 Se 1.30794(13) -0.04362(7) 0.2500 0.0086(2) Uani 1 2 d S . . 
V1 V 0.4372(2) -0.2500 0.0000 0.0055(3) Uani 1 2 d S . . 
V2 V 0.8013(2) -0.22954(11) 0.2500 0.0073(4) Uani 1 2 d S . . 
O1 O 1.1731(6) 0.0106(3) 0.0750(6) 0.0078(10) Uani 1 1 d . . . 
O2 O 1.5219(9) 0.0132(5) 0.2500 0.0127(16) Uani 1 2 d S . . 
O3 O 0.3008(6) -0.1598(3) -0.0487(7) 0.0080(10) Uani 1 1 d . . . 
O4 O 0.5119(9) -0.2798(4) -0.2500 0.0074(14) Uani 1 2 d S . . 
O5 O 0.7218(9) -0.2500 0.0000 0.0105(15) Uani 1 2 d S . . 
O6 O 0.9711(9) -0.3101(5) 0.2500 0.0119(16) Uani 1 2 d S . . 
O7 O 0.9020(9) -0.1255(5) 0.2500 0.0113(15) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Th1 O2 2.328(6) 1_455 ? 
Th1 O6 2.415(7) 3_755 ? 
Th1 O3 2.450(4) 2_655 ? 
Th1 O3 2.450(4) 5_655 ? 
Th1 O1 2.465(5) 5_755 ? 
Th1 O1 2.465(5) 2_755 ? 
Th1 O7 2.483(7) . ? 
Th1 O1 2.553(4) 6_556 ? 
Th1 O1 2.553(4) . ? 
Th1 Se1 3.3463(14) . ? 
Se1 O2 1.679(7) . ? 
Se1 O1 1.741(5) . ? 
Se1 O1 1.741(5) 6_556 ? 
V1 O3 1.642(4) 4_545 ? 
V1 O3 1.642(4) . ? 
V1 O4 1.908(2) 7_556 ? 
V1 O4 1.908(2) . ? 
V1 O5 1.947(6) . ? 
V1 V2 3.0794(18) 7 ? 
V1 V2 3.0795(18) . ? 
V2 O6 1.646(7) . ? 
V2 O7 1.656(7) . ? 
V2 O5 1.8913(19) . ? 
V2 O5 1.8913(19) 6_556 ? 
V2 O4 1.984(6) 7_556 ? 
V2 V1 3.0794(18) 6_556 ? 
O1 Th1 2.465(5) 5_755 ? 
O2 Th1 2.328(6) 1_655 ? 
O3 Th1 2.450(4) 5_655 ? 
O4 V1 1.908(2) 6 ? 
O4 V2 1.984(6) 7 ? 
O5 V2 1.8913(19) 7 ? 
O6 Th1 2.415(7) 3_745 ? 
 
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 
 _geom_angle_publ_flag 
O2 Th1 O6 130.6(2) 1_455 3_755 ? 
O2 Th1 O3 72.82(18) 1_455 2_655 ? 
O6 Th1 O3 67.69(16) 3_755 2_655 ? 
O2 Th1 O3 72.82(18) 1_455 5_655 ? 
O6 Th1 O3 67.69(16) 3_755 5_655 ? 
O3 Th1 O3 71.9(2) 2_655 5_655 ? 
O2 Th1 O1 81.86(12) 1_455 5_755 ? 
O6 Th1 O1 108.76(11) 3_755 5_755 ? 
O3 Th1 O1 137.69(15) 2_655 5_755 ? 
O3 Th1 O1 68.44(15) 5_655 5_755 ? 
O2 Th1 O1 81.86(11) 1_455 2_755 ? 
O6 Th1 O1 108.76(11) 3_755 2_755 ? 
O3 Th1 O1 68.44(15) 2_655 2_755 ? 
O3 Th1 O1 137.69(15) 5_655 2_755 ? 
O1 Th1 O1 141.0(2) 5_755 2_755 ? 
O2 Th1 O7 86.1(2) 1_455 . ? 
O6 Th1 O7 143.3(2) 3_755 . ? 
O3 Th1 O7 137.02(13) 2_655 . ? 
O3 Th1 O7 137.02(13) 5_655 . ? 
O1 Th1 O7 71.86(11) 5_755 . ? 
O1 Th1 O7 71.86(11) 2_755 . ? 
O2 Th1 O1 142.77(15) 1_455 6_556 ? 
O6 Th1 O1 75.57(17) 3_755 6_556 ? 
O3 Th1 O1 102.41(15) 2_655 6_556 ? 
O3 Th1 O1 142.22(15) 5_655 6_556 ? 
O1 Th1 O1 117.86(9) 5_755 6_556 ? 
O1 Th1 O1 62.85(17) 2_755 6_556 ? 
O7 Th1 O1 72.58(17) . 6_556 ? 
O2 Th1 O1 142.77(15) 1_455 . ? 
O6 Th1 O1 75.57(17) 3_755 . ? 
O3 Th1 O1 142.22(15) 2_655 . ? 
O3 Th1 O1 102.41(15) 5_655 . ? 
O1 Th1 O1 62.85(17) 5_755 . ? 
O1 Th1 O1 117.86(9) 2_755 . ? 
O7 Th1 O1 72.58(17) . . ? 
O1 Th1 O1 58.7(2) 6_556 . ? 
O2 Th1 Se1 146.31(19) 1_455 . ? 
O6 Th1 Se1 83.07(15) 3_755 . ? 
O3 Th1 Se1 131.59(11) 2_655 . ? 
O3 Th1 Se1 131.59(11) 5_655 . ? 
O1 Th1 Se1 87.14(10) 5_755 . ? 
O1 Th1 Se1 87.14(10) 2_755 . ? 
O7 Th1 Se1 60.24(15) . . ? 
O1 Th1 Se1 30.75(10) 6_556 . ? 
O1 Th1 Se1 30.75(10) . . ? 
O2 Se1 O1 103.9(2) . . ? 
O2 Se1 O1 103.9(2) . 6_556 ? 
O1 Se1 O1 91.8(3) . 6_556 ? 
O2 Se1 Th1 128.2(3) . . ? 
O1 Se1 Th1 48.57(14) . . ? 
O1 Se1 Th1 48.57(14) 6_556 . ? 
O3 V1 O3 110.8(3) 4_545 . ? 
O3 V1 O4 97.7(2) 4_545 7_556 ? 
O3 V1 O4 99.8(2) . 7_556 ? 
O3 V1 O4 99.8(2) 4_545 . ? 
O3 V1 O4 97.7(2) . . ? 
O4 V1 O4 148.9(4) 7_556 . ? 
O3 V1 O5 124.62(16) 4_545 . ? 
O3 V1 O5 124.62(16) . . ? 
O4 V1 O5 74.47(18) 7_556 . ? 
O4 V1 O5 74.47(18) . . ? 
O3 V1 V2 120.40(16) 4_545 7 ? 
O3 V1 V2 114.38(17) . 7 ? 
O4 V1 V2 110.42(18) 7_556 7 ? 
O4 V1 V2 38.58(17) . 7 ? 
O5 V1 V2 36.04(3) . 7 ? 
O3 V1 V2 114.38(17) 4_545 . ? 
O3 V1 V2 120.40(16) . . ? 
O4 V1 V2 38.58(17) 7_556 . ? 
O4 V1 V2 110.42(18) . . ? 
O5 V1 V2 36.04(3) . . ? 
V2 V1 V2 72.07(5) 7 . ? 
O6 V2 O7 110.6(3) . . ? 
O6 V2 O5 95.26(15) . . ? 
O7 V2 O5 105.19(9) . . ? 
O6 V2 O5 95.26(15) . 6_556 ? 
O7 V2 O5 105.19(9) . 6_556 ? 
O5 V2 O5 141.8(3) . 6_556 ? 
O6 V2 O4 138.8(3) . 7_556 ? 
O7 V2 O4 110.6(3) . 7_556 ? 
O5 V2 O4 73.98(18) . 7_556 ? 
O5 V2 O4 73.98(18) 6_556 7_556 ? 
O6 V2 V1 120.16(18) . 6_556 ? 
O7 V2 V1 115.07(18) . 6_556 ? 
O5 V2 V1 107.51(18) . 6_556 ? 
O5 V2 V1 37.27(18) 6_556 6_556 ? 
O4 V2 V1 36.85(5) 7_556 6_556 ? 
O6 V2 V1 120.16(18) . . ? 
O7 V2 V1 115.07(18) . . ? 
O5 V2 V1 37.27(18) . . ? 
O5 V2 V1 107.51(18) 6_556 . ? 
O4 V2 V1 36.85(5) 7_556 . ? 
V1 V2 V1 70.95(5) 6_556 . ? 
Se1 O1 Th1 125.0(2) . 5_755 ? 
Se1 O1 Th1 100.68(19) . . ? 
Th1 O1 Th1 117.15(17) 5_755 . ? 
Se1 O2 Th1 161.9(4) . 1_655 ? 
V1 O3 Th1 156.1(3) . 5_655 ? 
V1 O4 V1 139.0(4) 6 . ? 
V1 O4 V2 104.57(18) 6 7 ? 
V1 O4 V2 104.57(18) . 7 ? 
V2 O5 V2 146.6(4) 7 . ? 
V2 O5 V1 106.70(18) 7 . ? 
V2 O5 V1 106.70(18) . . ? 
V2 O6 Th1 164.5(4) . 3_745 ? 
V2 O7 Th1 148.1(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.985 
_diffrn_reflns_theta_full              27.51 
_diffrn_measured_fraction_theta_full   0.985 
_refine_diff_density_max    3.309 
_refine_diff_density_min   -1.299 
_refine_diff_density_rms    0.291 

#=============================================================END

data_CeV2I2O9
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'Cerium vanadate iodate' 
_chemical_melting_point           'N/A' 
_chemical_formula_moiety          'Ce(VO3)2(IO3)'
_chemical_formula_sum 
 'Ce I O9 V2' 
_chemical_formula_weight          512.90 
 
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   0.0060 
 '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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ce'  'Ce'  -0.2486   2.6331 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'orthorhombic' 
_symmetry_space_group_name_H-M    'Pbcm'  
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z' 
 '-x, -y, -z' 
 'x, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x, y-1/2, z' 
 
_cell_length_a                    7.0352(6) 
_cell_length_b                    14.5215(11) 
_cell_length_c                    7.2665(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      742.36(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     1522  
_cell_measurement_theta_min       2.81  
_cell_measurement_theta_max       27.55 
 
_exptl_crystal_description        'Columnar' 
_exptl_crystal_colour             'Brown'  
_exptl_crystal_size_max           0.025 
_exptl_crystal_size_mid           0.010 
_exptl_crystal_size_min           0.005 
_exptl_crystal_density_meas       'N/A' 
_exptl_crystal_density_diffrn     4.589 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              916 
_exptl_absorpt_coefficient_mu     12.674 
_exptl_absorpt_correction_type    'numerical'  
_exptl_absorpt_correction_T_min   0.859 
_exptl_absorpt_correction_T_max   0.939 
_exptl_absorpt_process_details    'shelxprep'   
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Imus microfocused'  
_diffrn_radiation_monochromator   'Quazar optics' 
_diffrn_measurement_device_type   'BRUKER apex II'  
_diffrn_measurement_method        '0.5 wide w/ exposures'  
_diffrn_detector_area_resol_mean  0 
_diffrn_reflns_number             10976 
_diffrn_reflns_av_R_equivalents   0.0442 
_diffrn_reflns_av_sigmaI/netI     0.0197 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.81 
_diffrn_reflns_theta_max          27.55 
_reflns_number_total              921 
_reflns_number_gt                 815 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SAINT'   
_computing_cell_refinement        'SHELXS-97 (Sheldrick, 1997)' 
_computing_data_reduction         'SHELXS-97 (Sheldrick, 1997)'  
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'  
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXL-97 (Sheldrick, 2008)' 
_computing_publication_material   'SHELXCIF-97 (Sheldrick, 2000)'  
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0147P)²+0.5216P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none 
_refine_ls_number_reflns          921 
_refine_ls_number_parameters      71 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0203 
_refine_ls_R_factor_gt            0.0147 
_refine_ls_wR_factor_ref          0.0330 
_refine_ls_wR_factor_gt           0.0318 
_refine_ls_goodness_of_fit_ref    1.089 
_refine_ls_restrained_S_all       1.089 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ce1 Ce 0.84993(3) 0.047796(17) 0.2500 0.00758(7) Uani 1 2 d S . . 
I1 I 1.29852(4) -0.056179(19) 0.2500 0.00913(8) Uani 1 2 d S . . 
V1 V 0.46670(10) -0.2500 0.0000 0.00694(15) Uani 1 2 d S . . 
V2 V 0.81790(10) -0.22838(5) 0.2500 0.00776(16) Uani 1 2 d S . . 
O1 O 1.1755(3) 0.00893(15) 0.0712(3) 0.0116(5) Uani 1 1 d . . . 
O2 O 1.5240(5) -0.0016(2) 0.2500 0.0212(8) Uani 1 2 d S . . 
O3 O 0.3329(3) -0.15895(16) -0.0450(3) 0.0145(5) Uani 1 1 d . . . 
O4 O 0.5322(4) -0.2802(2) -0.2500 0.0103(6) Uani 1 2 d S . . 
O5 O 0.7402(4) -0.2500 0.0000 0.0140(7) Uani 1 2 d S . . 
O6 O 0.9877(5) -0.3053(2) 0.2500 0.0174(7) Uani 1 2 d S . . 
O7 O 0.9171(4) -0.1258(2) 0.2500 0.0127(7) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ce1 O2 2.403(3) 1_455 ? 
Ce1 O6 2.420(3) 3_755 ? 
Ce1 O3 2.546(2) 2_655 ? 
Ce1 O3 2.546(2) 5_655 ? 
Ce1 O7 2.565(3) . ? 
Ce1 O1 2.482(2) 5_755 ? 
Ce1 O1 2.482(2) 2_755 ? 
Ce1 O1 2.693(2) 6_556 ? 
Ce1 O1 2.693(2) . ? 
Ce1 I1 3.4985(4) . ? 
I1 O2 1.773(3) . ? 
I1 O1 1.825(2) . ? 
I1 O1 1.825(2) 6_556 ? 
V1 O3 1.655(2) 4_545 ? 
V1 O3 1.655(2) . ? 
V1 O4 1.9249(10) 7_556 ? 
V1 O4 1.9249(10) . ? 
V1 O5 1.924(3) . ? 
V2 O7 1.644(3) . ? 
V2 O6 1.635(3) . ? 
V2 O5 1.9228(8) . ? 
V2 O5 1.9228(8) 6_556 ? 
V2 O4 2.014(3) 7_556 ? 
O1 Ce1 2.482(2) 5_755 ? 
O2 Ce1 2.403(3) 1_655 ? 
O3 Ce1 2.546(2) 5_655 ? 
O4 V1 1.9249(10) 6 ? 
O4 V2 2.014(3) 7 ? 
O5 V2 1.9228(8) 7 ? 
O6 Ce1 2.420(3) 3_745 ? 
 
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 
 _geom_angle_publ_flag 
O2 Ce1 O6 135.55(12) 1_455 3_755 ? 
O2 Ce1 O3 72.97(8) 1_455 2_655 ? 
O6 Ce1 O3 71.31(8) 3_755 2_655 ? 
O2 Ce1 O3 72.97(8) 1_455 5_655 ? 
O6 Ce1 O3 71.31(8) 3_755 5_655 ? 
O3 Ce1 O3 71.64(10) 2_655 5_655 ? 
O2 Ce1 O7 83.23(11) 1_455 . ? 
O6 Ce1 O7 141.21(10) 3_755 . ? 
O3 Ce1 O7 135.75(6) 2_655 . ? 
O3 Ce1 O7 135.75(6) 5_655 . ? 
O2 Ce1 O1 80.32(6) 1_455 5_755 ? 
O6 Ce1 O1 109.07(5) 3_755 5_755 ? 
O3 Ce1 O1 136.42(7) 2_655 5_755 ? 
O3 Ce1 O1 67.89(7) 5_655 5_755 ? 
O7 Ce1 O1 71.76(5) . 5_755 ? 
O2 Ce1 O1 80.32(6) 1_455 2_755 ? 
O6 Ce1 O1 109.07(5) 3_755 2_755 ? 
O3 Ce1 O1 67.89(7) 2_655 2_755 ? 
O3 Ce1 O1 136.42(7) 5_655 2_755 ? 
O7 Ce1 O1 71.76(5) . 2_755 ? 
O1 Ce1 O1 140.28(10) 5_755 2_755 ? 
O2 Ce1 O1 138.51(8) 1_455 6_556 ? 
O6 Ce1 O1 77.48(8) 3_755 6_556 ? 
O3 Ce1 O1 106.29(7) 2_655 6_556 ? 
O3 Ce1 O1 147.67(7) 5_655 6_556 ? 
O7 Ce1 O1 68.74(8) . 6_556 ? 
O1 Ce1 O1 116.46(5) 5_755 6_556 ? 
O1 Ce1 O1 62.50(8) 2_755 6_556 ? 
O2 Ce1 O1 138.51(8) 1_455 . ? 
O6 Ce1 O1 77.48(8) 3_755 . ? 
O3 Ce1 O1 147.67(7) 2_655 . ? 
O3 Ce1 O1 106.29(7) 5_655 . ? 
O7 Ce1 O1 68.74(8) . . ? 
O1 Ce1 O1 62.50(8) 5_755 . ? 
O1 Ce1 O1 116.46(5) 2_755 . ? 
O1 Ce1 O1 57.68(9) 6_556 . ? 
O2 Ce1 I1 137.05(9) 1_455 . ? 
O6 Ce1 I1 87.40(8) 3_755 . ? 
O3 Ce1 I1 136.85(5) 2_655 . ? 
O3 Ce1 I1 136.85(5) 5_655 . ? 
O7 Ce1 I1 53.82(7) . . ? 
O1 Ce1 I1 85.52(5) 5_755 . ? 
O1 Ce1 I1 85.52(5) 2_755 . ? 
O1 Ce1 I1 30.94(5) 6_556 . ? 
O1 Ce1 I1 30.94(5) . . ? 
O2 I1 O1 101.11(11) . . ? 
O2 I1 O1 101.11(11) . 6_556 ? 
O1 I1 O1 90.78(14) . 6_556 ? 
O2 I1 Ce1 127.90(12) . . ? 
O1 I1 Ce1 49.36(7) . . ? 
O1 I1 Ce1 49.36(7) 6_556 . ? 
O3 V1 O3 110.71(16) 4_545 . ? 
O3 V1 O4 97.58(11) 4_545 7_556 ? 
O3 V1 O4 98.07(11) . 7_556 ? 
O3 V1 O4 98.07(11) 4_545 . ? 
O3 V1 O4 97.58(11) . . ? 
O4 V1 O4 152.29(17) 7_556 . ? 
O3 V1 O5 124.64(8) 4_545 . ? 
O3 V1 O5 124.64(8) . . ? 
O4 V1 O5 76.14(9) 7_556 . ? 
O4 V1 O5 76.14(9) . . ? 
O7 V2 O6 107.97(16) . . ? 
O7 V2 O5 105.57(4) . . ? 
O6 V2 O5 95.51(7) . . ? 
O7 V2 O5 105.57(4) . 6_556 ? 
O6 V2 O5 95.51(7) . 6_556 ? 
O5 V2 O5 141.74(14) . 6_556 ? 
O7 V2 O4 111.55(14) . 7_556 ? 
O6 V2 O4 140.48(15) . 7_556 ? 
O5 V2 O4 74.13(8) . 7_556 ? 
O5 V2 O4 74.13(8) 6_556 7_556 ? 
I1 O1 Ce1 122.13(10) . 5_755 ? 
I1 O1 Ce1 99.70(9) . . ? 
Ce1 O1 Ce1 117.50(8) 5_755 . ? 
I1 O2 Ce1 170.9(2) . 1_655 ? 
V1 O3 Ce1 155.41(12) . 5_655 ? 
V1 O4 V1 141.38(16) 6 . ? 
V1 O4 V2 102.99(9) 6 7 ? 
V1 O4 V2 103.00(9) . 7 ? 
V2 O5 V2 146.99(16) 7 . ? 
V2 O5 V1 106.51(8) 7 . ? 
V2 O5 V1 106.51(8) . . ? 
V2 O6 Ce1 161.25(19) . 3_745 ? 
V2 O7 Ce1 144.27(17) . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.55 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.873 
_refine_diff_density_min   -0.703 
_refine_diff_density_rms    0.156 

#=============================================================END

 
data_PrV2I2O9
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'Praseodymium vanadate iodate'
_chemical_melting_point           'N/A' 
_chemical_formula_moiety          'Pr(VO3)2(IO3)' 
_chemical_formula_sum 
 'I O9 Pr V2' 
_chemical_formula_weight          513.69 
 
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   0.0060 
 '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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pr'  'Pr'  -0.2180   2.8214 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'orthorhombic'  
_symmetry_space_group_name_H-M    'Pbcm'  
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z' 
 '-x, -y, -z' 
 'x, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x, y-1/2, z' 
 
_cell_length_a                    7.0009(7) 
_cell_length_b                    14.4453(14) 
_cell_length_c                    7.2344(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      731.62(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     1522 
_cell_measurement_theta_min       2.82 
_cell_measurement_theta_max       27.55 
 
_exptl_crystal_description        'Columnar' 
_exptl_crystal_colour             'Green' 
_exptl_crystal_size_max           0.011
_exptl_crystal_size_mid           0.002 
_exptl_crystal_size_min           0.002 
_exptl_crystal_density_meas       'N/A' 
_exptl_crystal_density_diffrn     4.664 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              920 
_exptl_absorpt_coefficient_mu     13.298 
_exptl_absorpt_correction_type    'numerical'  
_exptl_absorpt_correction_T_min   0.969 
_exptl_absorpt_correction_T_max   0.974 
_exptl_absorpt_process_details    'shelxprep' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Imus microfocused' 
_diffrn_radiation_monochromator   'Quazar optics' 
_diffrn_measurement_device_type   'BRUKER apex II'  
_diffrn_measurement_method        '0.5 wide w/ exposures'  
_diffrn_detector_area_resol_mean  0 
_diffrn_reflns_number             10663 
_diffrn_reflns_av_R_equivalents   0.0377 
_diffrn_reflns_av_sigmaI/netI     0.0171 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          27.55 
_reflns_number_total              912 
_reflns_number_gt                 829 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'smart' 
_computing_cell_refinement        'smart saint'  
_computing_data_reduction         'SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXS-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXS-97 (Sheldrick, 1997)' 
_computing_publication_material   'SHELXCIF-97 (Sheldrick, 2000)'  
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0148P)²+1.2301P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          912 
_refine_ls_number_parameters      71 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0185 
_refine_ls_R_factor_gt            0.0147 
_refine_ls_wR_factor_ref          0.0327 
_refine_ls_wR_factor_gt           0.0318 
_refine_ls_goodness_of_fit_ref    1.096 
_refine_ls_restrained_S_all       1.096 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pr1 Pr 0.85090(3) 0.047127(16) 0.2500 0.00368(7) Uani 1 2 d S . . 
I1 I 1.29803(4) -0.055904(18) 0.2500 0.00391(8) Uani 1 2 d S . . 
V1 V 0.46477(10) -0.2500 0.0000 0.00348(15) Uani 1 2 d S . . 
V2 V 0.81865(10) -0.22822(5) 0.2500 0.00327(15) Uani 1 2 d S . . 
O1 O 1.1751(3) 0.01007(14) 0.0705(3) 0.0051(4) Uani 1 1 d . . . 
O2 O 1.5254(4) -0.0014(2) 0.2500 0.0088(6) Uani 1 2 d S . . 
O3 O 0.3302(3) -0.15852(15) -0.0462(3) 0.0072(4) Uani 1 1 d . . . 
O4 O 0.5304(4) -0.28095(19) -0.2500 0.0051(6) Uani 1 2 d S . . 
O5 O 0.7402(4) -0.2500 0.0000 0.0074(6) Uani 1 2 d S . . 
O6 O 0.9892(4) -0.3060(2) 0.2500 0.0074(6) Uani 1 2 d S . . 
O7 O 0.9187(4) -0.1247(2) 0.2500 0.0067(6) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pr1 O2 2.384(3) 1_455 ? 
Pr1 O6 2.398(3) 3_755 ? 
Pr1 O3 2.524(2) 2_655 ? 
Pr1 O3 2.524(2) 5_655 ? 
Pr1 O7 2.526(3) . ? 
Pr1 O1 2.468(2) 5_755 ? 
Pr1 O1 2.468(2) 2_755 ? 
Pr1 O1 2.669(2) 6_556 ? 
Pr1 O1 2.669(2) . ? 
Pr1 I1 3.4661(5) . ? 
I1 O2 1.776(3) . ? 
I1 O1 1.827(2) . ? 
I1 O1 1.827(2) 6_556 ? 
V1 O3 1.657(2) 4_545 ? 
V1 O3 1.657(2) . ? 
V1 O4 1.9189(10) 7_556 ? 
V1 O4 1.9189(10) . ? 
V1 O5 1.929(3) . ? 
V2 O7 1.652(3) . ? 
V2 O6 1.640(3) . ? 
V2 O5 1.9161(8) . ? 
V2 O5 1.9161(8) 6_556 ? 
V2 O4 2.022(3) 7_556 ? 
O1 Pr1 2.468(2) 5_755 ? 
O2 Pr1 2.384(3) 1_655 ? 
O3 Pr1 2.524(2) 5_655 ? 
O4 V1 1.9189(10) 6 ? 
O4 V2 2.022(3) 7 ? 
O5 V2 1.9161(8) 7 ? 
O6 Pr1 2.398(3) 3_745 ? 
 
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 
 _geom_angle_publ_flag 
O2 Pr1 O6 134.91(10) 1_455 3_755 ? 
O2 Pr1 O3 72.97(8) 1_455 2_655 ? 
O6 Pr1 O3 70.77(7) 3_755 2_655 ? 
O2 Pr1 O3 72.97(8) 1_455 5_655 ? 
O6 Pr1 O3 70.77(7) 3_755 5_655 ? 
O3 Pr1 O3 71.48(9) 2_655 5_655 ? 
O2 Pr1 O7 83.75(10) 1_455 . ? 
O6 Pr1 O7 141.34(10) 3_755 . ? 
O3 Pr1 O7 136.10(6) 2_655 . ? 
O3 Pr1 O7 136.10(6) 5_655 . ? 
O2 Pr1 O1 80.28(5) 1_455 5_755 ? 
O6 Pr1 O1 109.30(5) 3_755 5_755 ? 
O3 Pr1 O1 136.48(7) 2_655 5_755 ? 
O3 Pr1 O1 68.14(7) 5_655 5_755 ? 
O7 Pr1 O1 71.64(5) . 5_755 ? 
O2 Pr1 O1 80.28(5) 1_455 2_755 ? 
O6 Pr1 O1 109.30(5) 3_755 2_755 ? 
O3 Pr1 O1 68.14(7) 2_655 2_755 ? 
O3 Pr1 O1 136.48(7) 5_655 2_755 ? 
O7 Pr1 O1 71.64(5) . 2_755 ? 
O1 Pr1 O1 139.90(10) 5_755 2_755 ? 
O2 Pr1 O1 138.92(7) 1_455 6_556 ? 
O6 Pr1 O1 77.32(8) 3_755 6_556 ? 
O3 Pr1 O1 105.71(7) 2_655 6_556 ? 
O3 Pr1 O1 147.06(6) 5_655 6_556 ? 
O7 Pr1 O1 69.10(7) . 6_556 ? 
O1 Pr1 O1 116.91(4) 5_755 6_556 ? 
O1 Pr1 O1 62.51(8) 2_755 6_556 ? 
O2 Pr1 O1 138.92(7) 1_455 . ? 
O6 Pr1 O1 77.32(8) 3_755 . ? 
O3 Pr1 O1 147.06(6) 2_655 . ? 
O3 Pr1 O1 105.71(7) 5_655 . ? 
O7 Pr1 O1 69.10(7) . . ? 
O1 Pr1 O1 62.51(8) 5_755 . ? 
O1 Pr1 O1 116.91(4) 2_755 . ? 
O1 Pr1 O1 58.24(9) 6_556 . ? 
O2 Pr1 I1 137.49(8) 1_455 . ? 
O6 Pr1 I1 87.61(7) 3_755 . ? 
O3 Pr1 I1 136.67(5) 2_655 . ? 
O3 Pr1 I1 136.67(5) 5_655 . ? 
O7 Pr1 I1 53.74(7) . . ? 
O1 Pr1 I1 85.57(5) 5_755 . ? 
O1 Pr1 I1 85.57(5) 2_755 . ? 
O1 Pr1 I1 31.35(4) 6_556 . ? 
O1 Pr1 I1 31.35(4) . . ? 
O2 I1 O1 101.01(10) . . ? 
O2 I1 O1 101.01(10) . 6_556 ? 
O1 I1 O1 90.65(13) . 6_556 ? 
O2 I1 Pr1 128.24(10) . . ? 
O1 I1 Pr1 49.49(7) . . ? 
O1 I1 Pr1 49.49(7) 6_556 . ? 
O3 V1 O3 110.71(15) 4_545 . ? 
O3 V1 O4 97.57(11) 4_545 7_556 ? 
O3 V1 O4 98.08(11) . 7_556 ? 
O3 V1 O4 98.08(11) 4_545 . ? 
O3 V1 O4 97.57(11) . . ? 
O4 V1 O4 152.29(17) 7_556 . ? 
O3 V1 O5 124.65(7) 4_545 . ? 
O3 V1 O5 124.65(7) . . ? 
O4 V1 O5 76.14(8) 7_556 . ? 
O4 V1 O5 76.14(8) . . ? 
O7 V2 O6 108.18(15) . . ? 
O7 V2 O5 105.68(4) . . ? 
O6 V2 O5 95.51(7) . . ? 
O7 V2 O5 105.68(4) . 6_556 ? 
O6 V2 O5 95.51(7) . 6_556 ? 
O5 V2 O5 141.44(14) . 6_556 ? 
O7 V2 O4 111.34(14) . 7_556 ? 
O6 V2 O4 140.48(13) . 7_556 ? 
O5 V2 O4 74.03(8) . 7_556 ? 
O5 V2 O4 74.03(8) 6_556 7_556 ? 
I1 O1 Pr1 121.88(10) . 5_755 ? 
I1 O1 Pr1 99.17(9) . . ? 
Pr1 O1 Pr1 117.49(8) 5_755 . ? 
I1 O2 Pr1 170.76(18) . 1_655 ? 
V1 O3 Pr1 155.77(12) . 5_655 ? 
V1 O4 V1 140.96(16) 6 . ? 
V1 O4 V2 102.93(9) 6 7 ? 
V1 O4 V2 102.93(9) . 7 ? 
V2 O5 V2 146.71(16) 7 . ? 
V2 O5 V1 106.65(8) 7 . ? 
V2 O5 V1 106.65(8) . . ? 
V2 O6 Pr1 161.10(17) . 3_745 ? 
V2 O7 Pr1 144.07(17) . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.55 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.270 
_refine_diff_density_min   -0.757 
_refine_diff_density_rms    0.165 

#=============================================================END

 
data_NdV2I2O9 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'neodymium vanadate iodate'  
_chemical_melting_point           'N/A'  
_chemical_formula_moiety          'Nd(VO3)2(IO3)'
_chemical_formula_sum 
 'I Nd O9 V2' 
_chemical_formula_weight          517.02 
 
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   0.0060 
 '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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Nd'  'Nd'  -0.1943   3.0179 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'orthorhombic' 
_symmetry_space_group_name_H-M    'Pbcm'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z' 
 '-x, -y, -z' 
 'x, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x, y-1/2, z' 
 
_cell_length_a                    6.9863(11) 
_cell_length_b                    14.422(2) 
_cell_length_c                    7.2237(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      727.81(19) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     1522 
_cell_measurement_theta_min       2.82
_cell_measurement_theta_max       27.63  
 
_exptl_crystal_description        'Columnar'
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.019 
_exptl_crystal_size_mid           0.005 
_exptl_crystal_size_min           0.004
_exptl_crystal_density_meas       'N/A' 
_exptl_crystal_density_diffrn     4.718 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              924 
_exptl_absorpt_coefficient_mu     13.807 
_exptl_absorpt_correction_type    'numerical' 
_exptl_absorpt_correction_T_min   0.920 
_exptl_absorpt_correction_T_max   0.946
_exptl_absorpt_process_details    'shelxprep' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Imus microfocused' 
_diffrn_radiation_monochromator   'Quazar optics'
_diffrn_measurement_device_type   'BRUKER apex II'  
_diffrn_measurement_method        '0.5 wide w/ exposures' 
_diffrn_detector_area_resol_mean  0 
_diffrn_reflns_number             10714 
_diffrn_reflns_av_R_equivalents   0.0403 
_diffrn_reflns_av_sigmaI/netI     0.0178 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          27.63 
_reflns_number_total              913 
_reflns_number_gt                 843 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'smart' 
_computing_cell_refinement        'smart saint'
_computing_data_reduction         'SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXS-97 (Sheldrick, 1997)'  
_computing_molecular_graphics     'SHELXS-97 (Sheldrick, 1997)'  
_computing_publication_material   'SHELXCIF-97 (Sheldrick, 2000)'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0176P)²+3.5427P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          913 
_refine_ls_number_parameters      71 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0241 
_refine_ls_R_factor_gt            0.0200 
_refine_ls_wR_factor_ref          0.0416 
_refine_ls_wR_factor_gt           0.0407 
_refine_ls_goodness_of_fit_ref    1.109 
_refine_ls_restrained_S_all       1.109 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Nd1 Nd 0.85187(4) 0.04691(2) 0.2500 0.00383(9) Uani 1 2 d S . . 
I1 I 1.29850(5) -0.05525(2) 0.2500 0.00468(10) Uani 1 2 d S . . 
V1 V 0.46266(13) -0.2500 0.0000 0.00402(19) Uani 1 2 d S . . 
V2 V 0.81800(13) -0.22794(7) 0.2500 0.0044(2) Uani 1 2 d S . . 
O1 O 1.1744(4) 0.01084(19) 0.0703(4) 0.0057(6) Uani 1 1 d . . . 
O2 O 1.5264(6) -0.0002(3) 0.2500 0.0108(9) Uani 1 2 d S . . 
O3 O 0.3273(4) -0.1583(2) -0.0470(4) 0.0075(6) Uani 1 1 d . . . 
O4 O 0.5294(6) -0.2817(3) -0.2500 0.0065(8) Uani 1 2 d S . . 
O5 O 0.7391(5) -0.2500 0.0000 0.0065(8) Uani 1 2 d S . . 
O6 O 0.9884(6) -0.3060(3) 0.2500 0.0077(8) Uani 1 2 d S . . 
O7 O 0.9193(6) -0.1242(3) 0.2500 0.0064(8) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Nd1 O2 2.373(4) 1_455 ? 
Nd1 O6 2.397(4) 3_755 ? 
Nd1 O1 2.466(3) 5_755 ? 
Nd1 O1 2.466(3) 2_755 ? 
Nd1 O3 2.509(3) 2_655 ? 
Nd1 O3 2.509(3) 5_655 ? 
Nd1 O7 2.512(4) . ? 
Nd1 O1 2.652(3) 6_556 ? 
Nd1 O1 2.652(3) . ? 
Nd1 I1 3.4506(7) . ? 
I1 O2 1.779(4) . ? 
I1 O1 1.829(3) . ? 
I1 O1 1.829(3) 6_556 ? 
V1 O3 1.661(3) . ? 
V1 O3 1.661(3) 4_545 ? 
V1 O4 1.9203(14) 7_556 ? 
V1 O4 1.9203(14) . ? 
V1 O5 1.931(4) . ? 
V1 V2 3.0863(11) 7 ? 
V1 V2 3.0863(11) . ? 
V2 O6 1.638(4) . ? 
V2 O7 1.655(4) . ? 
V2 O5 1.9148(11) . ? 
V2 O5 1.9148(11) 6_556 ? 
V2 O4 2.021(4) 7_556 ? 
V2 V1 3.0863(11) 6_556 ? 
O1 Nd1 2.466(3) 5_755 ? 
O2 Nd1 2.373(4) 1_655 ? 
O3 Nd1 2.509(3) 5_655 ? 
O4 V1 1.9203(14) 6 ? 
O4 V2 2.021(4) 7 ? 
O5 V2 1.9148(11) 7 ? 
O6 Nd1 2.397(4) 3_745 ? 
 
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 
 _geom_angle_publ_flag 
O2 Nd1 O6 134.36(14) 1_455 3_755 ? 
O2 Nd1 O1 80.33(7) 1_455 5_755 ? 
O6 Nd1 O1 109.48(7) 3_755 5_755 ? 
O2 Nd1 O1 80.33(7) 1_455 2_755 ? 
O6 Nd1 O1 109.48(7) 3_755 2_755 ? 
O1 Nd1 O1 139.54(13) 5_755 2_755 ? 
O2 Nd1 O3 72.86(11) 1_455 2_655 ? 
O6 Nd1 O3 70.46(10) 3_755 2_655 ? 
O1 Nd1 O3 136.66(9) 5_755 2_655 ? 
O1 Nd1 O3 68.34(9) 2_755 2_655 ? 
O2 Nd1 O3 72.86(11) 1_455 5_655 ? 
O6 Nd1 O3 70.46(10) 3_755 5_655 ? 
O1 Nd1 O3 68.34(9) 5_755 5_655 ? 
O1 Nd1 O3 136.66(9) 2_755 5_655 ? 
O3 Nd1 O3 71.51(13) 2_655 5_655 ? 
O2 Nd1 O7 84.17(14) 1_455 . ? 
O6 Nd1 O7 141.46(13) 3_755 . ? 
O1 Nd1 O7 71.47(7) 5_755 . ? 
O1 Nd1 O7 71.47(7) 2_755 . ? 
O3 Nd1 O7 136.25(8) 2_655 . ? 
O3 Nd1 O7 136.25(8) 5_655 . ? 
O2 Nd1 O1 139.30(9) 1_455 6_556 ? 
O6 Nd1 O1 77.18(10) 3_755 6_556 ? 
O1 Nd1 O1 117.14(6) 5_755 6_556 ? 
O1 Nd1 O1 62.47(10) 2_755 6_556 ? 
O3 Nd1 O1 105.27(9) 2_655 6_556 ? 
O3 Nd1 O1 146.64(9) 5_655 6_556 ? 
O7 Nd1 O1 69.40(10) . 6_556 ? 
O2 Nd1 O1 139.30(9) 1_455 . ? 
O6 Nd1 O1 77.18(10) 3_755 . ? 
O1 Nd1 O1 62.47(10) 5_755 . ? 
O1 Nd1 O1 117.14(6) 2_755 . ? 
O3 Nd1 O1 146.64(9) 2_655 . ? 
O3 Nd1 O1 105.27(9) 5_655 . ? 
O7 Nd1 O1 69.40(10) . . ? 
O1 Nd1 O1 58.60(12) 6_556 . ? 
O2 Nd1 I1 138.10(11) 1_455 . ? 
O6 Nd1 I1 87.54(10) 3_755 . ? 
O1 Nd1 I1 85.59(6) 5_755 . ? 
O1 Nd1 I1 85.59(6) 2_755 . ? 
O3 Nd1 I1 136.41(6) 2_655 . ? 
O3 Nd1 I1 136.41(6) 5_655 . ? 
O7 Nd1 I1 53.93(9) . . ? 
O1 Nd1 I1 31.56(6) 6_556 . ? 
O1 Nd1 I1 31.56(6) . . ? 
O2 I1 O1 101.04(13) . . ? 
O2 I1 O1 101.04(13) . 6_556 ? 
O1 I1 O1 90.41(17) . 6_556 ? 
O2 I1 Nd1 128.21(14) . . ? 
O1 I1 Nd1 49.37(9) . . ? 
O1 I1 Nd1 49.37(9) 6_556 . ? 
O3 V1 O3 110.6(2) . 4_545 ? 
O3 V1 O4 98.13(15) . 7_556 ? 
O3 V1 O4 97.78(14) 4_545 7_556 ? 
O3 V1 O4 97.78(14) . . ? 
O3 V1 O4 98.13(15) 4_545 . ? 
O4 V1 O4 151.9(2) 7_556 . ? 
O3 V1 O5 124.72(10) . . ? 
O3 V1 O5 124.72(10) 4_545 . ? 
O4 V1 O5 75.94(12) 7_556 . ? 
O4 V1 O5 75.94(12) . . ? 
O3 V1 V2 114.86(10) . 7 ? 
O3 V1 V2 119.72(10) 4_545 7 ? 
O4 V1 V2 112.29(12) 7_556 7 ? 
O4 V1 V2 39.62(12) . 7 ? 
O5 V1 V2 36.452(16) . 7 ? 
O3 V1 V2 119.72(10) . . ? 
O3 V1 V2 114.86(10) 4_545 . ? 
O4 V1 V2 39.62(12) 7_556 . ? 
O4 V1 V2 112.29(12) . . ? 
O5 V1 V2 36.452(16) . . ? 
V2 V1 V2 72.90(3) 7 . ? 
O6 V2 O7 108.1(2) . . ? 
O6 V2 O5 95.46(10) . . ? 
O7 V2 O5 105.86(6) . . ? 
O6 V2 O5 95.46(10) . 6_556 ? 
O7 V2 O5 105.86(6) . 6_556 ? 
O5 V2 O5 141.18(19) . 6_556 ? 
O6 V2 O4 140.55(18) . 7_556 ? 
O7 V2 O4 111.38(18) . 7_556 ? 
O5 V2 O4 73.99(11) . 7_556 ? 
O5 V2 O4 73.99(11) 6_556 7_556 ? 
O6 V2 V1 120.92(11) . . ? 
O7 V2 V1 115.92(11) . . ? 
O5 V2 V1 36.82(11) . . ? 
O5 V2 V1 107.65(11) 6_556 . ? 
O4 V2 V1 37.31(3) 7_556 . ? 
O6 V2 V1 120.92(11) . 6_556 ? 
O7 V2 V1 115.92(11) . 6_556 ? 
O5 V2 V1 107.65(11) . 6_556 ? 
O5 V2 V1 36.82(11) 6_556 6_556 ? 
O4 V2 V1 37.31(3) 7_556 6_556 ? 
V1 V2 V1 71.63(3) . 6_556 ? 
I1 O1 Nd1 121.68(13) . 5_755 ? 
I1 O1 Nd1 99.08(12) . . ? 
Nd1 O1 Nd1 117.53(10) 5_755 . ? 
I1 O2 Nd1 170.1(2) . 1_655 ? 
V1 O3 Nd1 155.96(16) . 5_655 ? 
V1 O4 V1 140.2(2) . 6 ? 
V1 O4 V2 103.07(12) . 7 ? 
V1 O4 V2 103.07(12) 6 7 ? 
V2 O5 V2 146.5(2) . 7 ? 
V2 O5 V1 106.73(11) . . ? 
V2 O5 V1 106.73(11) 7 . ? 
V2 O6 Nd1 161.1(2) . 3_745 ? 
V2 O7 Nd1 143.9(2) . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.63 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    2.019 
_refine_diff_density_min   -0.781 
_refine_diff_density_rms    0.222 

#=============================================================END

 
data_SmV2I2O9 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'Samarium vanadate iodate'  
_chemical_melting_point           'N/A' 
_chemical_formula_moiety          Sm(VO3)2(IO3) 
_chemical_formula_sum 
 'I O9 Sm V2' 
_chemical_formula_weight          523.13 
 
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   0.0060 
 '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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sm'  'Sm'  -0.1638   3.4418 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'orthorhombic'  
_symmetry_space_group_name_H-M    'Pbcm' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z' 
 '-x, -y, -z' 
 'x, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x, y-1/2, z' 
 
_cell_length_a                    6.9439(10) 
_cell_length_b                    14.303(2) 
_cell_length_c                    7.1880(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      713.88(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     1522 
_cell_measurement_theta_min       2.85 
_cell_measurement_theta_max       27.57
 
_exptl_crystal_description        'columnar' 
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.012
_exptl_crystal_size_mid           0.007 
_exptl_crystal_size_min           0.007 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.867 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              932 
_exptl_absorpt_coefficient_mu     15.029 
_exptl_absorpt_correction_type    'numerical'  
_exptl_absorpt_correction_T_min   0.881
_exptl_absorpt_correction_T_max   0.900 
_exptl_absorpt_process_details    'shelxprep' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Imus microfocused'  
_diffrn_radiation_monochromator   'Quazar optics' 
_diffrn_measurement_device_type   'BRUKER apex II'  
_diffrn_measurement_method        '0.5 wide w/ exposures'  
_diffrn_detector_area_resol_mean  0 
_diffrn_reflns_number             10107 
_diffrn_reflns_av_R_equivalents   0.0367 
_diffrn_reflns_av_sigmaI/netI     0.0170 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.85 
_diffrn_reflns_theta_max          27.57 
_reflns_number_total              891 
_reflns_number_gt                 847 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'smart'   
_computing_cell_refinement        'smart saint'  
_computing_data_reduction         'SAINT'   
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXS-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXS-97 (Sheldrick, 1997)' 
_computing_publication_material   'SHELXCIF-97 (Sheldrick, 2000)'  
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0295P)²+3.6516P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          891 
_refine_ls_number_parameters      71 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0225 
_refine_ls_R_factor_gt            0.0207 
_refine_ls_wR_factor_ref          0.0574 
_refine_ls_wR_factor_gt           0.0568 
_refine_ls_goodness_of_fit_ref    1.220 
_refine_ls_restrained_S_all       1.220 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sm1 Sm 0.85174(5) 0.04634(2) 0.2500 0.00365(12) Uani 1 2 d S . . 
I1 I 1.29810(6) -0.05428(3) 0.2500 0.00479(13) Uani 1 2 d S . . 
V1 V 0.46033(16) -0.2500 0.0000 0.0029(2) Uani 1 2 d S . . 
V2 V 0.81845(16) -0.22805(7) 0.2500 0.0029(2) Uani 1 2 d S . . 
O1 O 1.1739(5) 0.0121(2) 0.0689(5) 0.0059(7) Uani 1 1 d . . . 
O2 O 1.5278(8) 0.0012(4) 0.2500 0.0118(11) Uani 1 2 d S . . 
O3 O 0.3240(5) -0.1580(2) -0.0482(5) 0.0069(7) Uani 1 1 d . . . 
O4 O 0.5283(7) -0.2822(3) -0.2500 0.0052(9) Uani 1 2 d S . . 
O5 O 0.7385(7) -0.2500 0.0000 0.0067(10) Uani 1 2 d S . . 
O6 O 0.9895(7) -0.3068(3) 0.2500 0.0074(10) Uani 1 2 d S . . 
O7 O 0.9209(7) -0.1236(3) 0.2500 0.0052(9) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Sm1 O2 2.340(5) 1_455 ? 
Sm1 O6 2.372(5) 3_755 ? 
Sm1 O3 2.479(3) 2_655 ? 
Sm1 O3 2.479(3) 5_655 ? 
Sm1 O7 2.478(5) . ? 
Sm1 O1 2.447(3) 5_755 ? 
Sm1 O1 2.447(3) 2_755 ? 
Sm1 O1 2.634(3) 6_556 ? 
Sm1 O1 2.634(3) . ? 
Sm1 I1 3.4172(7) . ? 
I1 O2 1.782(5) . ? 
I1 O1 1.827(3) . ? 
I1 O1 1.827(3) 6_556 ? 
V1 O3 1.657(3) 4_545 ? 
V1 O3 1.657(3) . ? 
V1 O4 1.9141(16) 7_556 ? 
V1 O4 1.9141(16) . ? 
V1 O5 1.932(5) . ? 
V1 V2 3.0841(13) 7 ? 
V1 V2 3.0841(13) . ? 
V2 O7 1.654(5) . ? 
V2 O6 1.637(5) . ? 
V2 O5 1.9068(14) . ? 
V2 O5 1.9068(14) 6_556 ? 
V2 O4 2.020(5) 7_556 ? 
V2 V1 3.0841(13) 6_556 ? 
O1 Sm1 2.447(3) 5_755 ? 
O2 Sm1 2.340(5) 1_655 ? 
O3 Sm1 2.479(3) 5_655 ? 
O4 V1 1.9141(16) 6 ? 
O4 V2 2.020(5) 7 ? 
O5 V2 1.9068(14) 7 ? 
O6 Sm1 2.372(5) 3_745 ? 
 
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 
 _geom_angle_publ_flag 
O2 Sm1 O6 133.68(17) 1_455 3_755 ? 
O2 Sm1 O3 72.82(13) 1_455 2_655 ? 
O6 Sm1 O3 70.00(12) 3_755 2_655 ? 
O2 Sm1 O3 72.82(13) 1_455 5_655 ? 
O6 Sm1 O3 70.00(12) 3_755 5_655 ? 
O3 Sm1 O3 71.63(16) 2_655 5_655 ? 
O2 Sm1 O7 85.17(17) 1_455 . ? 
O6 Sm1 O7 141.15(16) 3_755 . ? 
O3 Sm1 O7 136.68(9) 2_655 . ? 
O3 Sm1 O7 136.68(9) 5_655 . ? 
O2 Sm1 O1 80.56(9) 1_455 5_755 ? 
O6 Sm1 O1 109.65(8) 3_755 5_755 ? 
O3 Sm1 O1 137.12(11) 2_655 5_755 ? 
O3 Sm1 O1 68.66(11) 5_655 5_755 ? 
O7 Sm1 O1 71.27(8) . 5_755 ? 
O2 Sm1 O1 80.56(9) 1_455 2_755 ? 
O6 Sm1 O1 109.65(8) 3_755 2_755 ? 
O3 Sm1 O1 68.66(11) 2_655 2_755 ? 
O3 Sm1 O1 137.12(11) 5_655 2_755 ? 
O7 Sm1 O1 71.27(8) . 2_755 ? 
O1 Sm1 O1 139.11(16) 5_755 2_755 ? 
O2 Sm1 O1 139.92(11) 1_455 6_556 ? 
O6 Sm1 O1 76.71(12) 3_755 6_556 ? 
O3 Sm1 O1 104.39(11) 2_655 6_556 ? 
O3 Sm1 O1 145.79(10) 5_655 6_556 ? 
O7 Sm1 O1 69.71(12) . 6_556 ? 
O1 Sm1 O1 117.47(7) 5_755 6_556 ? 
O1 Sm1 O1 62.30(13) 2_755 6_556 ? 
O2 Sm1 O1 139.92(11) 1_455 . ? 
O6 Sm1 O1 76.71(12) 3_755 . ? 
O3 Sm1 O1 145.79(10) 2_655 . ? 
O3 Sm1 O1 104.39(11) 5_655 . ? 
O7 Sm1 O1 69.70(12) . . ? 
O1 Sm1 O1 62.30(13) 5_755 . ? 
O1 Sm1 O1 117.47(7) 2_755 . ? 
O1 Sm1 O1 59.23(14) 6_556 . ? 
O2 Sm1 I1 139.09(13) 1_455 . ? 
O6 Sm1 I1 87.22(12) 3_755 . ? 
O3 Sm1 I1 135.87(8) 2_655 . ? 
O3 Sm1 I1 135.87(8) 5_655 . ? 
O7 Sm1 I1 53.93(11) . . ? 
O1 Sm1 I1 85.53(8) 5_755 . ? 
O1 Sm1 I1 85.53(8) 2_755 . ? 
O1 Sm1 I1 31.94(7) 6_556 . ? 
O1 Sm1 I1 31.94(7) . . ? 
O2 I1 O1 101.02(16) . . ? 
O2 I1 O1 101.02(16) . 6_556 ? 
O1 I1 O1 90.8(2) . 6_556 ? 
O2 I1 Sm1 128.64(17) . . ? 
O1 I1 Sm1 49.69(11) . . ? 
O1 I1 Sm1 49.69(11) 6_556 . ? 
O3 V1 O3 110.3(2) 4_545 . ? 
O3 V1 O4 97.79(17) 4_545 7_556 ? 
O3 V1 O4 98.41(18) . 7_556 ? 
O3 V1 O4 98.41(18) 4_545 . ? 
O3 V1 O4 97.79(17) . . ? 
O4 V1 O4 151.4(3) 7_556 . ? 
O3 V1 O5 124.85(12) 4_545 . ? 
O3 V1 O5 124.85(12) . . ? 
O4 V1 O5 75.72(14) 7_556 . ? 
O4 V1 O5 75.72(14) . . ? 
O3 V1 V2 120.11(12) 4_545 7 ? 
O3 V1 V2 114.82(12) . 7 ? 
O4 V1 V2 111.88(14) 7_556 7 ? 
O4 V1 V2 39.62(14) . 7 ? 
O5 V1 V2 36.263(18) . 7 ? 
O3 V1 V2 114.82(12) 4_545 . ? 
O3 V1 V2 120.11(12) . . ? 
O4 V1 V2 39.62(14) 7_556 . ? 
O4 V1 V2 111.88(14) . . ? 
O5 V1 V2 36.263(18) . . ? 
V2 V1 V2 72.53(4) 7 . ? 
O7 V2 O6 108.0(2) . . ? 
O7 V2 O5 105.89(7) . . ? 
O6 V2 O5 95.62(12) . . ? 
O7 V2 O5 105.89(7) . 6_556 ? 
O6 V2 O5 95.62(12) . 6_556 ? 
O5 V2 O5 140.9(2) . 6_556 ? 
O7 V2 O4 111.3(2) . 7_556 ? 
O6 V2 O4 140.7(2) . 7_556 ? 
O5 V2 O4 73.84(14) . 7_556 ? 
O5 V2 O4 73.84(14) 6_556 7_556 ? 
O7 V2 V1 116.01(13) . 6_556 ? 
O6 V2 V1 121.01(13) . 6_556 ? 
O5 V2 V1 107.32(13) . 6_556 ? 
O5 V2 V1 36.82(13) 6_556 6_556 ? 
O4 V2 V1 37.17(4) 7_556 6_556 ? 
O7 V2 V1 116.01(13) . . ? 
O6 V2 V1 121.01(13) . . ? 
O5 V2 V1 36.82(13) . . ? 
O5 V2 V1 107.32(13) 6_556 . ? 
O4 V2 V1 37.17(4) 7_556 . ? 
V1 V2 V1 71.28(4) 6_556 . ? 
I1 O1 Sm1 121.61(16) . 5_755 ? 
I1 O1 Sm1 98.37(14) . . ? 
Sm1 O1 Sm1 117.70(13) 5_755 . ? 
I1 O2 Sm1 169.5(3) . 1_655 ? 
V1 O3 Sm1 156.20(19) . 5_655 ? 
V1 O4 V1 139.7(3) 6 . ? 
V1 O4 V2 103.21(15) 6 7 ? 
V1 O4 V2 103.21(15) . 7 ? 
V2 O5 V2 146.2(3) 7 . ? 
V2 O5 V1 106.92(13) 7 . ? 
V2 O5 V1 106.92(13) . . ? 
V2 O6 Sm1 161.1(3) . 3_745 ? 
V2 O7 Sm1 143.4(3) . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.57 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    3.366 
_refine_diff_density_min   -0.997 
_refine_diff_density_rms    0.261 

#=============================================================END

 
data_EuV2I2O9
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'Europium vanadate iodate' 
_chemical_melting_point           'N/A' 
_chemical_formula_moiety          'Eu(VO3)2(IO3)' 
_chemical_formula_sum 
 'Eu I O9 V2' 
_chemical_formula_weight          524.74 
 
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   0.0060 
 '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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Eu'  'Eu'  -0.1578   3.6682 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'orthorhombic'  
_symmetry_space_group_name_H-M    'Pbcm' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z' 
 '-x, -y, -z' 
 'x, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x, y-1/2, z' 
 
_cell_length_a                    6.9278(4) 
_cell_length_b                    14.2624(9) 
_cell_length_c                    7.1720(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      708.64(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     1522 
_cell_measurement_theta_min       2.86 
_cell_measurement_theta_max       27.56  
 
_exptl_crystal_description        'Columnar'
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.01 
_exptl_crystal_size_mid           0.008 
_exptl_crystal_size_min           0.008
_exptl_crystal_density_meas       'N/A' 
_exptl_crystal_density_diffrn     4.918 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              936 
_exptl_absorpt_coefficient_mu     15.705 
_exptl_absorpt_correction_type    'numerical'  
_exptl_absorpt_correction_T_min   0.860 
_exptl_absorpt_correction_T_max   0.882 
_exptl_absorpt_process_details    'shelxprep' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Imus microfocused'  
_diffrn_radiation_monochromator   'Quazar optics' 
_diffrn_measurement_device_type   'BRUKER apex II'  
_diffrn_measurement_method        '0.5 wide w/ exposures'  
_diffrn_detector_area_resol_mean  0 
_diffrn_reflns_number             10426 
_diffrn_reflns_av_R_equivalents   0.0337 
_diffrn_reflns_av_sigmaI/netI     0.0149 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.86 
_diffrn_reflns_theta_max          27.56 
_reflns_number_total              885 
_reflns_number_gt                 832 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'smart'   
_computing_cell_refinement        'smart saint' 
_computing_data_reduction         'saint' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXS-97 (Sheldrick, 1997)'  
_computing_molecular_graphics     'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material   'SHELXCIF-97 (Sheldrick, 2000)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0182P)²+1.2728P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          885 
_refine_ls_number_parameters      71 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0183 
_refine_ls_R_factor_gt            0.0155 
_refine_ls_wR_factor_ref          0.0350 
_refine_ls_wR_factor_gt           0.0343 
_refine_ls_goodness_of_fit_ref    1.114 
_refine_ls_restrained_S_all       1.111 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Eu1 Eu 0.85213(3) 0.046080(15) 0.2500 0.00325(8) Uani 1 2 d S . . 
I1 I 1.29844(4) -0.05382(2) 0.2500 0.00376(8) Uani 1 2 d S . . 
V1 V 0.45899(11) -0.2500 0.0000 0.00302(16) Uani 1 2 d S . . 
V2 V 0.81869(11) -0.22789(5) 0.2500 0.00295(16) Uani 1 2 d S . . 
O1 O 1.1732(3) 0.01273(15) 0.0687(3) 0.0045(4) Uani 1 1 d U . . 
O2 O 1.5285(5) 0.0021(2) 0.2500 0.0096(7) Uani 1 2 d S . . 
O3 O 0.3225(3) -0.15774(16) -0.0487(3) 0.0063(5) Uani 1 1 d . . . 
O4 O 0.5266(4) -0.2827(2) -0.2500 0.0046(6) Uani 1 2 d S . . 
O5 O 0.7380(4) -0.2500 0.0000 0.0059(7) Uani 1 2 d S . . 
O6 O 0.9893(5) -0.3074(2) 0.2500 0.0057(6) Uani 1 2 d S . . 
O7 O 0.9214(5) -0.1233(2) 0.2500 0.0047(6) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Eu1 O2 2.328(3) 1_455 ? 
Eu1 O6 2.361(3) 3_755 ? 
Eu1 O3 2.467(2) 2_655 ? 
Eu1 O3 2.467(2) 5_655 ? 
Eu1 O7 2.462(3) . ? 
Eu1 O1 2.441(2) 5_755 ? 
Eu1 O1 2.441(2) 2_755 ? 
Eu1 O1 2.620(2) 6_556 ? 
Eu1 O1 2.620(2) . ? 
Eu1 I1 3.4045(4) . ? 
Eu1 I1 3.7363(3) 5_755 ? 
Eu1 I1 3.7363(3) 5_756 ? 
I1 O2 1.782(3) . ? 
I1 O1 1.829(2) . ? 
I1 O1 1.829(2) 6_556 ? 
I1 Eu1 3.7363(3) 5_755 ? 
I1 Eu1 3.7363(3) 5_756 ? 
V1 O3 1.658(2) 4_545 ? 
V1 O3 1.658(2) . ? 
V1 O4 1.9110(11) 7_556 ? 
V1 O4 1.9110(11) . ? 
V1 O5 1.933(3) . ? 
V1 V2 3.0861(9) 7 ? 
V1 V2 3.0861(9) . ? 
V2 O7 1.653(3) . ? 
V2 O6 1.638(3) . ? 
V2 O5 1.9044(9) . ? 
V2 O5 1.9044(9) 6_556 ? 
V2 O4 2.030(3) 7_556 ? 
V2 V1 3.0861(9) 6_556 ? 
O1 Eu1 2.441(2) 5_755 ? 
O2 Eu1 2.328(3) 1_655 ? 
O3 Eu1 2.466(2) 5_655 ? 
O4 V1 1.9110(11) 6 ? 
O4 V2 2.030(3) 7 ? 
O5 V2 1.9044(9) 7 ? 
O6 Eu1 2.361(3) 3_745 ? 
 
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 
 _geom_angle_publ_flag 
O2 Eu1 O6 133.35(12) 1_455 3_755 ? 
O2 Eu1 O3 72.65(9) 1_455 2_655 ? 
O6 Eu1 O3 69.92(8) 3_755 2_655 ? 
O2 Eu1 O3 72.65(9) 1_455 5_655 ? 
O6 Eu1 O3 69.92(8) 3_755 5_655 ? 
O3 Eu1 O3 71.66(10) 2_655 5_655 ? 
O2 Eu1 O7 85.60(11) 1_455 . ? 
O6 Eu1 O7 141.04(11) 3_755 . ? 
O3 Eu1 O7 136.79(6) 2_655 . ? 
O3 Eu1 O7 136.79(6) 5_655 . ? 
O2 Eu1 O1 80.69(6) 1_455 5_755 ? 
O6 Eu1 O1 109.73(5) 3_755 5_755 ? 
O3 Eu1 O1 137.29(7) 2_655 5_755 ? 
O3 Eu1 O1 68.81(7) 5_655 5_755 ? 
O7 Eu1 O1 71.15(5) . 5_755 ? 
O2 Eu1 O1 80.69(6) 1_455 2_755 ? 
O6 Eu1 O1 109.73(5) 3_755 2_755 ? 
O3 Eu1 O1 68.81(7) 2_655 2_755 ? 
O3 Eu1 O1 137.29(7) 5_655 2_755 ? 
O7 Eu1 O1 71.15(5) . 2_755 ? 
O1 Eu1 O1 138.89(10) 5_755 2_755 ? 
O2 Eu1 O1 140.23(7) 1_455 6_556 ? 
O6 Eu1 O1 76.45(8) 3_755 6_556 ? 
O3 Eu1 O1 104.06(7) 2_655 6_556 ? 
O3 Eu1 O1 145.49(7) 5_655 6_556 ? 
O7 Eu1 O1 69.91(8) . 6_556 ? 
O1 Eu1 O1 117.60(5) 5_755 6_556 ? 
O1 Eu1 O1 62.22(8) 2_755 6_556 ? 
O2 Eu1 O1 140.23(7) 1_455 . ? 
O6 Eu1 O1 76.45(8) 3_755 . ? 
O3 Eu1 O1 145.49(7) 2_655 . ? 
O3 Eu1 O1 104.06(7) 5_655 . ? 
O7 Eu1 O1 69.91(8) . . ? 
O1 Eu1 O1 62.22(8) 5_755 . ? 
O1 Eu1 O1 117.60(5) 2_755 . ? 
O1 Eu1 O1 59.51(10) 6_556 . ? 
O2 Eu1 I1 139.63(9) 1_455 . ? 
O6 Eu1 I1 87.02(8) 3_755 . ? 
O3 Eu1 I1 135.69(5) 2_655 . ? 
O3 Eu1 I1 135.69(5) 5_655 . ? 
O7 Eu1 I1 54.02(8) . . ? 
O1 Eu1 I1 85.49(5) 5_755 . ? 
O1 Eu1 I1 85.49(5) 2_755 . ? 
O1 Eu1 I1 32.11(5) 6_556 . ? 
O1 Eu1 I1 32.11(5) . . ? 
O2 Eu1 I1 74.876(11) 1_455 5_755 ? 
O6 Eu1 I1 95.95(2) 3_755 5_755 ? 
O3 Eu1 I1 113.94(5) 2_655 5_755 ? 
O3 Eu1 I1 44.13(5) 5_655 5_755 ? 
O7 Eu1 I1 94.78(2) . 5_755 ? 
O1 Eu1 I1 24.69(5) 5_755 5_755 ? 
O1 Eu1 I1 152.72(5) 2_755 5_755 ? 
O1 Eu1 I1 135.95(5) 6_556 5_755 ? 
O1 Eu1 I1 76.47(5) . 5_755 ? 
I1 Eu1 I1 105.422(5) . 5_755 ? 
O2 Eu1 I1 74.877(11) 1_455 5_756 ? 
O6 Eu1 I1 95.95(2) 3_755 5_756 ? 
O3 Eu1 I1 44.13(5) 2_655 5_756 ? 
O3 Eu1 I1 113.94(5) 5_655 5_756 ? 
O7 Eu1 I1 94.78(2) . 5_756 ? 
O1 Eu1 I1 152.72(5) 5_755 5_756 ? 
O1 Eu1 I1 24.69(5) 2_755 5_756 ? 
O1 Eu1 I1 76.47(5) 6_556 5_756 ? 
O1 Eu1 I1 135.95(5) . 5_756 ? 
I1 Eu1 I1 105.422(5) . 5_756 ? 
I1 Eu1 I1 147.391(11) 5_755 5_756 ? 
O2 I1 O1 101.07(11) . . ? 
O2 I1 O1 101.07(11) . 6_556 ? 
O1 I1 O1 90.63(14) . 6_556 ? 
O2 I1 Eu1 128.68(11) . . ? 
O1 I1 Eu1 49.60(7) . . ? 
O1 I1 Eu1 49.60(7) 6_556 . ? 
O2 I1 Eu1 103.677(19) . 5_755 ? 
O1 I1 Eu1 33.88(7) . 5_755 ? 
O1 I1 Eu1 122.32(7) 6_556 5_755 ? 
Eu1 I1 Eu1 74.579(5) . 5_755 ? 
O2 I1 Eu1 103.677(19) . 5_756 ? 
O1 I1 Eu1 122.32(7) . 5_756 ? 
O1 I1 Eu1 33.88(7) 6_556 5_756 ? 
Eu1 I1 Eu1 74.579(5) . 5_756 ? 
Eu1 I1 Eu1 147.391(11) 5_755 5_756 ? 
O3 V1 O3 110.42(16) 4_545 . ? 
O3 V1 O4 97.82(12) 4_545 7_556 ? 
O3 V1 O4 98.25(12) . 7_556 ? 
O3 V1 O4 98.25(12) 4_545 . ? 
O3 V1 O4 97.82(12) . . ? 
O4 V1 O4 151.64(19) 7_556 . ? 
O3 V1 O5 124.79(8) 4_545 . ? 
O3 V1 O5 124.79(8) . . ? 
O4 V1 O5 75.82(9) 7_556 . ? 
O4 V1 O5 75.82(9) . . ? 
O3 V1 V2 120.13(8) 4_545 7 ? 
O3 V1 V2 114.80(8) . 7 ? 
O4 V1 V2 111.86(9) 7_556 7 ? 
O4 V1 V2 39.84(9) . 7 ? 
O5 V1 V2 36.151(12) . 7 ? 
O3 V1 V2 114.80(8) 4_545 . ? 
O3 V1 V2 120.13(8) . . ? 
O4 V1 V2 39.84(9) 7_556 . ? 
O4 V1 V2 111.86(9) . . ? 
O5 V1 V2 36.150(12) . . ? 
V2 V1 V2 72.30(2) 7 . ? 
O7 V2 O6 108.31(16) . . ? 
O7 V2 O5 106.01(5) . . ? 
O6 V2 O5 95.58(8) . . ? 
O7 V2 O5 106.01(4) . 6_556 ? 
O6 V2 O5 95.58(8) . 6_556 ? 
O5 V2 O5 140.62(15) . 6_556 ? 
O7 V2 O4 111.20(15) . 7_556 ? 
O6 V2 O4 140.49(15) . 7_556 ? 
O5 V2 O4 73.72(9) . 7_556 ? 
O5 V2 O4 73.72(9) 6_556 7_556 ? 
O7 V2 V1 116.08(9) . 6_556 ? 
O6 V2 V1 120.80(9) . 6_556 ? 
O5 V2 V1 107.05(9) . 6_556 ? 
O5 V2 V1 36.78(9) 6_556 6_556 ? 
O4 V2 V1 37.10(3) 7_556 6_556 ? 
O7 V2 V1 116.08(9) . . ? 
O6 V2 V1 120.80(9) . . ? 
O5 V2 V1 36.78(9) . . ? 
O5 V2 V1 107.05(9) 6_556 . ? 
O4 V2 V1 37.10(3) 7_556 . ? 
V1 V2 V1 71.04(2) 6_556 . ? 
I1 O1 Eu1 121.43(11) . 5_755 ? 
I1 O1 Eu1 98.29(9) . . ? 
Eu1 O1 Eu1 117.78(8) 5_755 . ? 
I1 O2 Eu1 169.1(2) . 1_655 ? 
V1 O3 Eu1 156.29(13) . 5_655 ? 
V1 O4 V1 139.52(17) 6 . ? 
V1 O4 V2 103.06(10) 6 7 ? 
V1 O4 V2 103.06(10) . 7 ? 
V2 O5 V2 145.87(18) 7 . ? 
V2 O5 V1 107.07(9) 7 . ? 
V2 O5 V1 107.07(9) . . ? 
V2 O6 Eu1 161.52(19) . 3_745 ? 
V2 O7 Eu1 143.28(18) . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              27.56 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    2.085 
_refine_diff_density_min   -0.925 
_refine_diff_density_rms    0.186 


