 
data_TbDyScO3
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Dy O6 Sc2 Tb' 
_chemical_formula_weight          507.34

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Dy'  'Dy'  -0.1892   4.4098
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sc'  'Sc'   0.2519   0.3716
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Tb'  'Tb'  -0.1723   4.1537
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'
 
_cell_length_a                    5.72409(5)
_cell_length_b                    7.91013(8)
_cell_length_c                    5.45235(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      246.870(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     302(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     6.825          
_exptl_crystal_F_000              442
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.145
_exptl_crystal_size_mid           0.124
_exptl_crystal_size_min           0.113
_exptl_absorpt_coefficient_mu     31.689
_shelx_estimated_absorpt_T_min    0.091
_shelx_estimated_absorpt_T_max    0.124
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       302(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             46291
_diffrn_reflns_av_unetI/netI      0.0107
_diffrn_reflns_av_R_equivalents   0.0573
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          4.540
_diffrn_reflns_theta_max          45.434
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              1088
_reflns_number_gt                 1035
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+0.4795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.1456(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          1088
_refine_ls_number_parameters      29
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0182
_refine_ls_R_factor_gt            0.0167
_refine_ls_wR_factor_ref          0.0397
_refine_ls_wR_factor_gt           0.0393
_refine_ls_goodness_of_fit_ref    1.373
_refine_ls_restrained_S_all       1.373
_refine_ls_shift/su_max           1.976
_refine_ls_shift/su_mean          0.224
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Tb01 Tb 0.56090(2) 0.2500 -0.01718(2) 0.00548(1) Uani 0.5 2 d S T P . .
Dy01 Dy 0.56090(2) 0.2500 -0.01718(2) 0.00548(1) Uani 0.5 2 d S T P . .
Sc02 Sc 0.5000 0.5000 0.5000 0.00405(4) Uani 1 2 d S . P . .
O003 O 0.4450(2) 0.2500 0.3754(2) 0.00606(18) Uani 1 2 d S T P . .
O004 O 0.80621(17) 0.43494(13) 0.69011(17) 0.00761(13) Uani 1 1 d . . . . .
 
 
_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
Tb01 O003 2.2411(14) . ?
Tb01 O004 2.2704(10) 4_455 ?
Tb01 O004 2.2704(10) 6_556 ?
Tb01 O003 2.3303(13) 6_656 ?
Tb01 O004 2.5805(10) 7_564 ?
Tb01 O004 2.5805(10) 1_554 ?
Tb01 O004 2.8402(10) 2_664 ?
Tb01 O004 2.8402(10) 8_755 ?
Tb01 Sc02 3.19949(7) 2_664 ?
Tb01 Sc02 3.19949(7) 4 ?
Tb01 Sc02 3.31091(7) 3_645 ?
Tb01 Sc02 3.31091(7) 1_554 ?
Sc02 O004 2.0857(9) 6_557 ?
Sc02 O004 2.0857(9) 2_664 ?
Sc02 O004 2.1004(10) . ?
Sc02 O004 2.1004(10) 5_666 ?
Sc02 O003 2.1145(5) 5_666 ?
Sc02 O003 2.1145(5) . ?
Sc02 Dy01 3.19950(7) 6_556 ?
Sc02 Dy01 3.19950(7) 2_665 ?
Sc02 Tb01 3.19950(7) 6_556 ?
Sc02 Tb01 3.19950(7) 2_665 ?
Sc02 Tb01 3.31091(7) 5_665 ?
Sc02 Tb01 3.31091(7) 1_556 ?
O003 Sc02 2.1145(5) 3_646 ?
O003 Tb01 2.3303(13) 6_556 ?
O003 Dy01 2.3303(13) 6_556 ?
O004 Sc02 2.0857(9) 2_665 ?
O004 Dy01 2.2703(10) 6_656 ?
O004 Tb01 2.2703(10) 6_656 ?
O004 Tb01 2.5805(10) 1_556 ?
O004 Dy01 2.5805(10) 1_556 ?
O004 Dy01 2.8402(10) 2_665 ?
O004 Tb01 2.8402(10) 2_665 ?
 
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
O003 Tb01 O004 101.92(3) . 4_455 ?
O003 Tb01 O004 101.92(3) . 6_556 ?
O004 Tb01 O004 80.23(5) 4_455 6_556 ?
O003 Tb01 O003 87.86(3) . 6_656 ?
O004 Tb01 O003 138.03(3) 4_455 6_656 ?
O004 Tb01 O003 138.03(3) 6_556 6_656 ?
O003 Tb01 O004 138.75(3) . 7_564 ?
O004 Tb01 O004 74.17(2) 4_455 7_564 ?
O004 Tb01 O004 117.249(19) 6_556 7_564 ?
O003 Tb01 O004 72.05(3) 6_656 7_564 ?
O003 Tb01 O004 138.75(3) . 1_554 ?
O004 Tb01 O004 117.249(19) 4_455 1_554 ?
O004 Tb01 O004 74.17(2) 6_556 1_554 ?
O003 Tb01 O004 72.05(3) 6_656 1_554 ?
O004 Tb01 O004 69.07(4) 7_564 1_554 ?
O003 Tb01 O004 72.50(2) . 2_664 ?
O004 Tb01 O004 154.50(2) 4_455 2_664 ?
O004 Tb01 O004 76.81(4) 6_556 2_664 ?
O003 Tb01 O004 67.38(2) 6_656 2_664 ?
O004 Tb01 O004 126.714(16) 7_564 2_664 ?
O004 Tb01 O004 66.605(14) 1_554 2_664 ?
O003 Tb01 O004 72.50(2) . 8_755 ?
O004 Tb01 O004 76.81(4) 4_455 8_755 ?
O004 Tb01 O004 154.50(2) 6_556 8_755 ?
O003 Tb01 O004 67.38(2) 6_656 8_755 ?
O004 Tb01 O004 66.605(14) 7_564 8_755 ?
O004 Tb01 O004 126.714(16) 1_554 8_755 ?
O004 Tb01 O004 122.67(4) 2_664 8_755 ?
O003 Tb01 Sc02 101.81(3) . 2_664 ?
O004 Tb01 Sc02 156.18(2) 4_455 2_664 ?
O004 Tb01 Sc02 96.80(3) 6_556 2_664 ?
O003 Tb01 Sc02 41.339(12) 6_656 2_664 ?
O004 Tb01 Sc02 86.62(2) 7_564 2_664 ?
O004 Tb01 Sc02 40.56(2) 1_554 2_664 ?
O004 Tb01 Sc02 40.149(19) 2_664 2_664 ?
O004 Tb01 Sc02 108.68(2) 8_755 2_664 ?
O003 Tb01 Sc02 101.81(3) . 4 ?
O004 Tb01 Sc02 96.80(3) 4_455 4 ?
O004 Tb01 Sc02 156.18(2) 6_556 4 ?
O003 Tb01 Sc02 41.339(12) 6_656 4 ?
O004 Tb01 Sc02 40.56(2) 7_564 4 ?
O004 Tb01 Sc02 86.62(2) 1_554 4 ?
O004 Tb01 Sc02 108.68(2) 2_664 4 ?
O004 Tb01 Sc02 40.150(19) 8_755 4 ?
Sc02 Tb01 Sc02 76.351(2) 2_664 4 ?
O003 Tb01 Sc02 136.739(17) . 3_645 ?
O004 Tb01 Sc02 38.49(2) 4_455 3_645 ?
O004 Tb01 Sc02 89.26(2) 6_556 3_645 ?
O003 Tb01 Sc02 111.29(3) 6_656 3_645 ?
O004 Tb01 Sc02 39.37(2) 7_564 3_645 ?
O004 Tb01 Sc02 84.50(2) 1_554 3_645 ?
O004 Tb01 Sc02 150.305(19) 2_664 3_645 ?
O004 Tb01 Sc02 79.660(19) 8_755 3_645 ?
Sc02 Tb01 Sc02 118.369(2) 2_664 3_645 ?
Sc02 Tb01 Sc02 74.742(1) 4 3_645 ?
O003 Tb01 Sc02 136.739(17) . 1_554 ?
O004 Tb01 Sc02 89.26(2) 4_455 1_554 ?
O004 Tb01 Sc02 38.49(2) 6_556 1_554 ?
O003 Tb01 Sc02 111.29(3) 6_656 1_554 ?
O004 Tb01 Sc02 84.50(2) 7_564 1_554 ?
O004 Tb01 Sc02 39.37(2) 1_554 1_554 ?
O004 Tb01 Sc02 79.660(19) 2_664 1_554 ?
O004 Tb01 Sc02 150.305(19) 8_755 1_554 ?
Sc02 Tb01 Sc02 74.742(1) 2_664 1_554 ?
Sc02 Tb01 Sc02 118.369(2) 4 1_554 ?
Sc02 Tb01 Sc02 73.350(2) 3_645 1_554 ?
O004 Sc02 O004 180.0 6_557 2_664 ?
O004 Sc02 O004 89.059(17) 6_557 . ?
O004 Sc02 O004 90.941(17) 2_664 . ?
O004 Sc02 O004 90.941(17) 6_557 5_666 ?
O004 Sc02 O004 89.059(17) 2_664 5_666 ?
O004 Sc02 O004 180.0 . 5_666 ?
O004 Sc02 O003 92.85(5) 6_557 5_666 ?
O004 Sc02 O003 87.15(5) 2_664 5_666 ?
O004 Sc02 O003 86.92(4) . 5_666 ?
O004 Sc02 O003 93.08(4) 5_666 5_666 ?
O004 Sc02 O003 87.15(5) 6_557 . ?
O004 Sc02 O003 92.85(4) 2_664 . ?
O004 Sc02 O003 93.08(4) . . ?
O004 Sc02 O003 86.92(4) 5_666 . ?
O003 Sc02 O003 180.00(7) 5_666 . ?
O004 Sc02 Dy01 53.56(3) 6_557 6_556 ?
O004 Sc02 Dy01 126.44(3) 2_664 6_556 ?
O004 Sc02 Dy01 119.32(3) . 6_556 ?
O004 Sc02 Dy01 60.68(3) 5_666 6_556 ?
O003 Sc02 Dy01 133.29(4) 5_666 6_556 ?
O003 Sc02 Dy01 46.71(4) . 6_556 ?
O004 Sc02 Dy01 126.44(3) 6_557 2_665 ?
O004 Sc02 Dy01 53.56(3) 2_664 2_665 ?
O004 Sc02 Dy01 60.68(3) . 2_665 ?
O004 Sc02 Dy01 119.32(3) 5_666 2_665 ?
O003 Sc02 Dy01 46.71(4) 5_666 2_665 ?
O003 Sc02 Dy01 133.29(4) . 2_665 ?
Dy01 Sc02 Dy01 180.0 6_556 2_665 ?
O004 Sc02 Tb01 53.56(3) 6_557 6_556 ?
O004 Sc02 Tb01 126.44(3) 2_664 6_556 ?
O004 Sc02 Tb01 119.32(3) . 6_556 ?
O004 Sc02 Tb01 60.68(3) 5_666 6_556 ?
O003 Sc02 Tb01 133.29(4) 5_666 6_556 ?
O003 Sc02 Tb01 46.71(4) . 6_556 ?
Dy01 Sc02 Tb01 0.0 6_556 6_556 ?
Dy01 Sc02 Tb01 180.0 2_665 6_556 ?
O004 Sc02 Tb01 126.44(3) 6_557 2_665 ?
O004 Sc02 Tb01 53.56(3) 2_664 2_665 ?
O004 Sc02 Tb01 60.68(3) . 2_665 ?
O004 Sc02 Tb01 119.32(3) 5_666 2_665 ?
O003 Sc02 Tb01 46.71(4) 5_666 2_665 ?
O003 Sc02 Tb01 133.29(4) . 2_665 ?
Dy01 Sc02 Tb01 180.0 6_556 2_665 ?
Dy01 Sc02 Tb01 0.0 2_665 2_665 ?
Tb01 Sc02 Tb01 180.0 6_556 2_665 ?
O004 Sc02 Tb01 137.35(3) 6_557 5_665 ?
O004 Sc02 Tb01 42.65(3) 2_664 5_665 ?
O004 Sc02 Tb01 128.80(3) . 5_665 ?
O004 Sc02 Tb01 51.20(3) 5_666 5_665 ?
O003 Sc02 Tb01 73.29(3) 5_666 5_665 ?
O003 Sc02 Tb01 106.71(3) . 5_665 ?
Dy01 Sc02 Tb01 108.0 6_556 5_665 ?
Dy01 Sc02 Tb01 72.0 2_665 5_665 ?
Tb01 Sc02 Tb01 108.042(2) 6_556 5_665 ?
Tb01 Sc02 Tb01 71.958(2) 2_665 5_665 ?
O004 Sc02 Tb01 42.65(3) 6_557 1_556 ?
O004 Sc02 Tb01 137.35(3) 2_664 1_556 ?
O004 Sc02 Tb01 51.20(3) . 1_556 ?
O004 Sc02 Tb01 128.80(3) 5_666 1_556 ?
O003 Sc02 Tb01 106.71(3) 5_666 1_556 ?
O003 Sc02 Tb01 73.29(3) . 1_556 ?
Dy01 Sc02 Tb01 72.0 6_556 1_556 ?
Dy01 Sc02 Tb01 108.0 2_665 1_556 ?
Tb01 Sc02 Tb01 71.958(2) 6_556 1_556 ?
Tb01 Sc02 Tb01 108.042(2) 2_665 1_556 ?
Tb01 Sc02 Tb01 180.0 5_665 1_556 ?
Sc02 O003 Sc02 138.52(7) . 3_646 ?
Sc02 O003 Tb01 105.23(4) . . ?
Sc02 O003 Tb01 105.23(4) 3_646 . ?
Sc02 O003 Tb01 91.95(4) . 6_556 ?
Sc02 O003 Tb01 91.95(4) 3_646 6_556 ?
Tb01 O003 Tb01 126.60(6) . 6_556 ?
Sc02 O003 Dy01 91.95(4) . 6_556 ?
Sc02 O003 Dy01 91.95(4) 3_646 6_556 ?
Tb01 O003 Dy01 126.6 . 6_556 ?
Tb01 O003 Dy01 0.000(4) 6_556 6_556 ?
Sc02 O004 Sc02 141.55(5) 2_665 . ?
Sc02 O004 Dy01 98.85(4) 2_665 6_656 ?
Sc02 O004 Dy01 119.26(4) . 6_656 ?
Sc02 O004 Tb01 98.85(4) 2_665 6_656 ?
Sc02 O004 Tb01 119.26(4) . 6_656 ?
Dy01 O004 Tb01 0.0 6_656 6_656 ?
Sc02 O004 Tb01 85.89(3) 2_665 1_556 ?
Sc02 O004 Tb01 89.43(4) . 1_556 ?
Dy01 O004 Tb01 103.9 6_656 1_556 ?
Tb01 O004 Tb01 103.95(4) 6_656 1_556 ?
Sc02 O004 Dy01 85.89(3) 2_665 1_556 ?
Sc02 O004 Dy01 89.43(4) . 1_556 ?
Dy01 O004 Dy01 103.95(4) 6_656 1_556 ?
Tb01 O004 Dy01 103.95(4) 6_656 1_556 ?
Tb01 O004 Dy01 0.000(3) 1_556 1_556 ?
Sc02 O004 Dy01 87.90(3) 2_665 2_665 ?
Sc02 O004 Dy01 79.17(3) . 2_665 ?
Dy01 O004 Dy01 103.19(4) 6_656 2_665 ?
Tb01 O004 Dy01 103.19(4) 6_656 2_665 ?
Tb01 O004 Dy01 152.78(4) 1_556 2_665 ?
Dy01 O004 Dy01 152.78(4) 1_556 2_665 ?
Sc02 O004 Tb01 87.90(3) 2_665 2_665 ?
Sc02 O004 Tb01 79.17(3) . 2_665 ?
Dy01 O004 Tb01 103.2 6_656 2_665 ?
Tb01 O004 Tb01 103.19(4) 6_656 2_665 ?
Tb01 O004 Tb01 152.78(4) 1_556 2_665 ?
Dy01 O004 Tb01 152.8 1_556 2_665 ?
Dy01 O004 Tb01 0.0 2_665 2_665 ?
 
_refine_diff_density_max    3.421
_refine_diff_density_min   -1.420
_refine_diff_density_rms    0.416



