 
data_2012ncs0239
 
_audit_creation_method            SHELXL-2012
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H7.50 I0.50 Lu2 O6.50' 
_chemical_formula_weight          524.95

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'I'  'I'  -0.4880   1.7230
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Lu'  'Lu'  -0.3400   5.5880
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0100   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            57
_space_group_name_H-M_alt         'P b c m'
_space_group_name_Hall            '-P 2c 2b'
 
_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, -y, z+1/2'
 'x, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, y, -z-1/2'
 '-x, y-1/2, z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    9.399(7)
_cell_length_b                    12.413(9)
_cell_length_c                    13.5909(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1585.6(17)
_cell_formula_units_Z             8
_cell_measurement_temperature           100
_cell_measurement_reflns_used           3408
_cell_measurement_theta_min             2.6
_cell_measurement_theta_max             26.8
 
_exptl_crystal_description              'rod'
_exptl_crystal_colour                   'Colorless'
_exptl_crystal_size_max                 0.06
_exptl_crystal_size_mid                 0.01
_exptl_crystal_size_min                 0.01
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     4.398          
_exptl_crystal_F_000              1824
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_absorpt_coefficient_mu     24.440
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.000
_exptl_absorpt_correction_T_min         0.561
_exptl_absorpt_process_details    
;
CrystalClear 2.0 r5
; 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_source_type               'DLS beamline I19'
_diffrn_source                    'synchrotron'

_diffrn_radiation_wavelength	  0.68890
_diffrn_radiation_collimation	  'Confocal mirrors'
_diffrn_radiation_monochromator   'double crystal silicon'

_diffrn_detector                  'CCD plate'
_diffrn_detector_type             'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean  28.5714		

_diffrn_measurement_device	     'four-circle κ goniometer'
_diffrn_measurement_device_type      'CrystalLogic'
_diffrn_measurement_method           'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_reflns_number             8292
_diffrn_reflns_av_unetI/netI      0.1226
_diffrn_reflns_av_R_equivalents   0.1397
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.635
_diffrn_reflns_theta_max          26.643
_diffrn_reflns_theta_full         27.500
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  0.910
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   0.910
_diffrn_reflns_point_group_measured_fraction_max   0.992
_diffrn_reflns_point_group_measured_fraction_full  0.910
_reflns_number_total              1898
_reflns_number_gt                 1173
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
Oxygen atoms were refined with isotropic adps.
Through charge considerations and geometry, O1 is an oxide (O2-),
O2 to O6 OH- and O7 and O8 H2O. Hydrogen atoms 
were not located or included explicitly in the model
but are included in the unit cell contents and any values derived
from them.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2012 (Sheldrick, 2012)'
_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)+(0.1332P)²]
 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      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          1898
_refine_ls_number_parameters      61
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1148
_refine_ls_R_factor_gt            0.0833
_refine_ls_wR_factor_ref          0.2367
_refine_ls_wR_factor_gt           0.2135
_refine_ls_goodness_of_fit_ref    0.988
_refine_ls_restrained_S_all       0.988
_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_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
Lu1 Lu 0.59256(14) 0.01640(7) 0.11928(7) 0.0320(4) Uani 1 1 d . . . . .
Lu2 Lu 0.4823(2) 0.2500 0.0000 0.0307(5) Uani 1 2 d S T P . .
Lu3 Lu 0.4230(2) 0.25155(9) 0.2500 0.0301(5) Uani 1 2 d S T P . .
O1 O 0.727(3) 0.0269(19) 0.2500 0.035(6) Uiso 1 2 d S . P . .
O2 O 0.665(2) -0.1592(13) 0.1046(13) 0.032(4) Uiso 1 1 d . . . . .
O3 O 0.487(3) -0.0733(17) 0.2500 0.025(5) Uiso 1 2 d S . P . .
O4 O 0.390(2) 0.1232(14) 0.1288(12) 0.034(4) Uiso 1 1 d . . . . .
O5 O 0.6127(17) 0.2147(12) 0.1420(12) 0.024(3) Uiso 1 1 d . . . . .
O6 O 0.4198(17) -0.0841(12) 0.0366(12) 0.024(3) Uiso 1 1 d . . . . .
O7 O 0.834(4) 0.026(2) 0.056(2) 0.081(8) Uiso 1 1 d . . . . .
O8 O 0.175(4) 0.224(2) 0.2500 0.055(8) Uiso 1 2 d S . P . .
I2 I 0.0058(6) 0.2500 0.0000 0.0570(19) Uani 0.5 2 d S T P . .
I1 I 0.1132(6) -0.0643(5) 0.2500 0.065(2) Uani 0.5 2 d S T P . .
 
 
_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
Lu1 O1 2.184(16) . ?
Lu1 O6 2.282(16) 5_655 ?
Lu1 O2 2.293(16) . ?
Lu1 O4 2.320(18) . ?
Lu1 O3 2.320(14) . ?
Lu1 O6 2.336(15) . ?
Lu1 O7 2.43(3) . ?
Lu1 O5 2.488(15) . ?
Lu1 Lu2 3.480(2) . ?
Lu1 Lu1 3.553(2) 6_556 ?
Lu1 Lu1 3.702(2) 5_655 ?
Lu1 Lu3 3.740(2) 7_655 ?
Lu2 O2 2.283(18) 5_655 ?
Lu2 O2 2.283(18) 7_665 ?
Lu2 O6 2.310(15) 7_665 ?
Lu2 O6 2.310(15) 5_655 ?
Lu2 O5 2.328(17) . ?
Lu2 O5 2.328(17) 3 ?
Lu2 O4 2.507(17) 3 ?
Lu2 O4 2.507(17) . ?
Lu2 Lu3 3.4431(5) 3 ?
Lu2 Lu3 3.4431(5) . ?
Lu2 Lu1 3.480(2) 3 ?
Lu3 O4 2.312(17) . ?
Lu3 O4 2.313(17) 6_556 ?
Lu3 O3 2.33(2) 7_665 ?
Lu3 O5 2.354(16) . ?
Lu3 O5 2.354(16) 6_556 ?
Lu3 O8 2.36(4) . ?
Lu3 O2 2.412(17) 4_655 ?
Lu3 O2 2.412(17) 7_665 ?
Lu3 Lu2 3.4431(5) 6_556 ?
Lu3 Lu1 3.740(2) 4_655 ?
Lu3 Lu1 3.740(2) 7_665 ?
O1 Lu1 2.185(16) 6_556 ?
O2 Lu2 2.283(18) 5_655 ?
O2 Lu3 2.412(17) 7_655 ?
O3 Lu1 2.320(14) 6_556 ?
O3 Lu3 2.33(2) 7_655 ?
O6 Lu1 2.282(16) 5_655 ?
O6 Lu2 2.310(15) 5_655 ?
 
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
O1 Lu1 O6 139.7(7) . 5_655 ?
O1 Lu1 O2 87.4(8) . . ?
O6 Lu1 O2 106.5(6) 5_655 . ?
O1 Lu1 O4 113.2(7) . . ?
O6 Lu1 O4 78.4(6) 5_655 . ?
O2 Lu1 O4 142.4(6) . . ?
O1 Lu1 O3 69.8(8) . . ?
O6 Lu1 O3 150.0(6) 5_655 . ?
O2 Lu1 O3 74.8(7) . . ?
O4 Lu1 O3 83.2(7) . . ?
O1 Lu1 O6 145.6(7) . . ?
O6 Lu1 O6 73.4(6) 5_655 . ?
O2 Lu1 O6 70.0(6) . . ?
O4 Lu1 O6 76.3(6) . . ?
O3 Lu1 O6 79.3(6) . . ?
O1 Lu1 O7 75.1(9) . . ?
O6 Lu1 O7 72.7(8) 5_655 . ?
O2 Lu1 O7 74.7(8) . . ?
O4 Lu1 O7 139.3(7) . . ?
O3 Lu1 O7 133.9(9) . . ?
O6 Lu1 O7 120.4(8) . . ?
O1 Lu1 O5 78.2(7) . . ?
O6 Lu1 O5 75.8(5) 5_655 . ?
O2 Lu1 O5 158.2(6) . . ?
O4 Lu1 O5 59.3(6) . . ?
O3 Lu1 O5 114.3(6) . . ?
O6 Lu1 O5 129.9(5) . . ?
O7 Lu1 O5 85.7(7) . . ?
O1 Lu1 Lu2 120.1(6) . . ?
O6 Lu1 Lu2 41.0(4) 5_655 . ?
O2 Lu1 Lu2 147.2(4) . . ?
O4 Lu1 Lu2 46.0(4) . . ?
O3 Lu1 Lu2 129.0(6) . . ?
O6 Lu1 Lu2 90.8(4) . . ?
O7 Lu1 Lu2 94.3(6) . . ?
O5 Lu1 Lu2 41.9(4) . . ?
O1 Lu1 Lu1 35.6(6) . 6_556 ?
O6 Lu1 Lu1 158.2(4) 5_655 6_556 ?
O2 Lu1 Lu1 95.0(4) . 6_556 ?
O4 Lu1 Lu1 86.8(4) . 6_556 ?
O3 Lu1 Lu1 40.0(4) . 6_556 ?
O6 Lu1 Lu1 118.7(4) . 6_556 ?
O7 Lu1 Lu1 110.6(7) . 6_556 ?
O5 Lu1 Lu1 82.9(4) . 6_556 ?
Lu2 Lu1 Lu1 117.76(2) . 6_556 ?
O1 Lu1 Lu1 172.2(6) . 5_655 ?
O6 Lu1 Lu1 37.2(4) 5_655 5_655 ?
O2 Lu1 Lu1 87.7(4) . 5_655 ?
O4 Lu1 Lu1 74.1(4) . 5_655 ?
O3 Lu1 Lu1 114.6(5) . 5_655 ?
O6 Lu1 Lu1 36.2(4) . 5_655 ?
O7 Lu1 Lu1 97.8(7) . 5_655 ?
O5 Lu1 Lu1 104.7(4) . 5_655 ?
Lu2 Lu1 Lu1 62.85(4) . 5_655 ?
Lu1 Lu1 Lu1 151.14(4) 6_556 5_655 ?
O1 Lu1 Lu3 71.9(6) . 7_655 ?
O6 Lu1 Lu3 139.7(4) 5_655 7_655 ?
O2 Lu1 Lu3 38.5(4) . 7_655 ?
O4 Lu1 Lu3 116.3(4) . 7_655 ?
O3 Lu1 Lu3 36.7(5) . 7_655 ?
O6 Lu1 Lu3 74.4(4) . 7_655 ?
O7 Lu1 Lu3 104.2(6) . 7_655 ?
O5 Lu1 Lu3 144.5(4) . 7_655 ?
Lu2 Lu1 Lu3 160.41(6) . 7_655 ?
Lu1 Lu1 Lu3 61.64(2) 6_556 7_655 ?
Lu1 Lu1 Lu3 107.52(4) 5_655 7_655 ?
O2 Lu2 O2 105.3(9) 5_655 7_665 ?
O2 Lu2 O6 144.7(6) 5_655 7_665 ?
O2 Lu2 O6 70.6(6) 7_665 7_665 ?
O2 Lu2 O6 70.6(6) 5_655 5_655 ?
O2 Lu2 O6 144.7(6) 7_665 5_655 ?
O6 Lu2 O6 133.0(8) 7_665 5_655 ?
O2 Lu2 O5 138.0(6) 5_655 . ?
O2 Lu2 O5 84.0(6) 7_665 . ?
O6 Lu2 O5 77.2(5) 7_665 . ?
O6 Lu2 O5 78.5(5) 5_655 . ?
O2 Lu2 O5 84.0(6) 5_655 3 ?
O2 Lu2 O5 138.0(6) 7_665 3 ?
O6 Lu2 O5 78.5(5) 7_665 3 ?
O6 Lu2 O5 77.2(5) 5_655 3 ?
O5 Lu2 O5 116.5(8) . 3 ?
O2 Lu2 O4 70.5(6) 5_655 3 ?
O2 Lu2 O4 85.2(6) 7_665 3 ?
O6 Lu2 O4 74.2(6) 7_665 3 ?
O6 Lu2 O4 123.1(6) 5_655 3 ?
O5 Lu2 O4 151.4(5) . 3 ?
O5 Lu2 O4 59.0(6) 3 3 ?
O2 Lu2 O4 85.2(6) 5_655 . ?
O2 Lu2 O4 70.5(6) 7_665 . ?
O6 Lu2 O4 123.1(6) 7_665 . ?
O6 Lu2 O4 74.2(6) 5_655 . ?
O5 Lu2 O4 59.0(6) . . ?
O5 Lu2 O4 151.4(5) 3 . ?
O4 Lu2 O4 139.7(9) 3 . ?
O2 Lu2 Lu3 44.3(4) 5_655 3 ?
O2 Lu2 Lu3 121.3(4) 7_665 3 ?
O6 Lu2 Lu3 106.4(4) 7_665 3 ?
O6 Lu2 Lu3 81.2(4) 5_655 3 ?
O5 Lu2 Lu3 154.5(4) . 3 ?
O5 Lu2 Lu3 42.9(4) 3 3 ?
O4 Lu2 Lu3 42.2(4) 3 3 ?
O4 Lu2 Lu3 129.0(4) . 3 ?
O2 Lu2 Lu3 121.3(4) 5_655 . ?
O2 Lu2 Lu3 44.3(4) 7_665 . ?
O6 Lu2 Lu3 81.2(4) 7_665 . ?
O6 Lu2 Lu3 106.4(4) 5_655 . ?
O5 Lu2 Lu3 42.9(4) . . ?
O5 Lu2 Lu3 154.5(4) 3 . ?
O4 Lu2 Lu3 129.0(4) 3 . ?
O4 Lu2 Lu3 42.2(4) . . ?
Lu3 Lu2 Lu3 161.38(9) 3 . ?
O2 Lu2 Lu1 107.6(4) 5_655 3 ?
O2 Lu2 Lu1 93.4(4) 7_665 3 ?
O6 Lu2 Lu1 40.4(4) 7_665 3 ?
O6 Lu2 Lu1 121.6(4) 5_655 3 ?
O5 Lu2 Lu1 112.7(4) . 3 ?
O5 Lu2 Lu1 45.6(4) 3 3 ?
O4 Lu2 Lu1 41.8(4) 3 3 ?
O4 Lu2 Lu1 162.0(4) . 3 ?
Lu3 Lu2 Lu1 65.99(3) 3 3 ?
Lu3 Lu2 Lu1 120.21(3) . 3 ?
O2 Lu2 Lu1 93.4(4) 5_655 . ?
O2 Lu2 Lu1 107.6(4) 7_665 . ?
O6 Lu2 Lu1 121.6(4) 7_665 . ?
O6 Lu2 Lu1 40.4(4) 5_655 . ?
O5 Lu2 Lu1 45.6(4) . . ?
O5 Lu2 Lu1 112.7(4) 3 . ?
O4 Lu2 Lu1 162.0(4) 3 . ?
O4 Lu2 Lu1 41.8(4) . . ?
Lu3 Lu2 Lu1 120.21(3) 3 . ?
Lu3 Lu2 Lu1 65.99(3) . . ?
Lu1 Lu2 Lu1 145.34(8) 3 . ?
O4 Lu3 O4 90.9(9) . 6_556 ?
O4 Lu3 O3 133.6(4) . 7_665 ?
O4 Lu3 O3 133.6(4) 6_556 7_665 ?
O4 Lu3 O5 61.5(6) . . ?
O4 Lu3 O5 114.2(6) 6_556 . ?
O3 Lu3 O5 84.6(6) 7_665 . ?
O4 Lu3 O5 114.2(6) . 6_556 ?
O4 Lu3 O5 61.5(6) 6_556 6_556 ?
O3 Lu3 O5 84.6(6) 7_665 6_556 ?
O5 Lu3 O5 77.1(8) . 6_556 ?
O4 Lu3 O8 76.6(7) . . ?
O4 Lu3 O8 76.6(7) 6_556 . ?
O3 Lu3 O8 119.8(9) 7_665 . ?
O5 Lu3 O8 136.1(5) . . ?
O5 Lu3 O8 136.1(5) 6_556 . ?
O4 Lu3 O2 148.7(6) . 4_655 ?
O4 Lu3 O2 71.8(6) 6_556 4_655 ?
O3 Lu3 O2 72.4(5) 7_665 4_655 ?
O5 Lu3 O2 149.3(6) . 4_655 ?
O5 Lu3 O2 80.7(6) 6_556 4_655 ?
O8 Lu3 O2 74.2(6) . 4_655 ?
O4 Lu3 O2 71.8(6) . 7_665 ?
O4 Lu3 O2 148.7(6) 6_556 7_665 ?
O3 Lu3 O2 72.4(5) 7_665 7_665 ?
O5 Lu3 O2 80.7(6) . 7_665 ?
O5 Lu3 O2 149.3(6) 6_556 7_665 ?
O8 Lu3 O2 74.2(6) . 7_665 ?
O2 Lu3 O2 110.0(8) 4_655 7_665 ?
O4 Lu3 Lu2 136.1(4) . 6_556 ?
O4 Lu3 Lu2 46.7(4) 6_556 6_556 ?
O3 Lu3 Lu2 86.93(9) 7_665 6_556 ?
O5 Lu3 Lu2 119.4(4) . 6_556 ?
O5 Lu3 Lu2 42.4(4) 6_556 6_556 ?
O8 Lu3 Lu2 99.16(5) . 6_556 ?
O2 Lu3 Lu2 41.4(4) 4_655 6_556 ?
O2 Lu3 Lu2 150.1(4) 7_665 6_556 ?
O4 Lu3 Lu2 46.7(4) . . ?
O4 Lu3 Lu2 136.1(4) 6_556 . ?
O3 Lu3 Lu2 86.93(9) 7_665 . ?
O5 Lu3 Lu2 42.4(4) . . ?
O5 Lu3 Lu2 119.4(4) 6_556 . ?
O8 Lu3 Lu2 99.16(5) . . ?
O2 Lu3 Lu2 150.1(4) 4_655 . ?
O2 Lu3 Lu2 41.4(4) 7_665 . ?
Lu2 Lu3 Lu2 161.37(9) 6_556 . ?
O4 Lu3 Lu1 159.9(4) . 4_655 ?
O4 Lu3 Lu1 105.2(4) 6_556 4_655 ?
O3 Lu3 Lu1 36.4(4) 7_665 4_655 ?
O5 Lu3 Lu1 119.8(4) . 4_655 ?
O5 Lu3 Lu1 84.5(4) 6_556 4_655 ?
O8 Lu3 Lu1 95.2(6) . 4_655 ?
O2 Lu3 Lu1 36.3(4) 4_655 4_655 ?
O2 Lu3 Lu1 88.4(4) 7_665 4_655 ?
Lu2 Lu3 Lu1 62.77(3) 6_556 4_655 ?
Lu2 Lu3 Lu1 118.69(4) . 4_655 ?
O4 Lu3 Lu1 105.2(4) . 7_665 ?
O4 Lu3 Lu1 159.9(4) 6_556 7_665 ?
O3 Lu3 Lu1 36.4(4) 7_665 7_665 ?
O5 Lu3 Lu1 84.5(4) . 7_665 ?
O5 Lu3 Lu1 119.8(4) 6_556 7_665 ?
O8 Lu3 Lu1 95.2(6) . 7_665 ?
O2 Lu3 Lu1 88.4(4) 4_655 7_665 ?
O2 Lu3 Lu1 36.3(4) 7_665 7_665 ?
Lu2 Lu3 Lu1 118.69(4) 6_556 7_665 ?
Lu2 Lu3 Lu1 62.77(3) . 7_665 ?
Lu1 Lu3 Lu1 56.73(5) 4_655 7_665 ?
Lu1 O1 Lu1 108.8(12) . 6_556 ?
Lu2 O2 Lu1 110.0(7) 5_655 . ?
Lu2 O2 Lu3 94.3(6) 5_655 7_655 ?
Lu1 O2 Lu3 105.3(7) . 7_655 ?
Lu1 O3 Lu1 99.9(9) . 6_556 ?
Lu1 O3 Lu3 106.9(7) . 7_655 ?
Lu1 O3 Lu3 106.9(7) 6_556 7_655 ?
Lu3 O4 Lu1 109.0(7) . . ?
Lu3 O4 Lu2 91.1(6) . . ?
Lu1 O4 Lu2 92.2(6) . . ?
Lu2 O5 Lu3 94.7(6) . . ?
Lu2 O5 Lu1 92.5(5) . . ?
Lu3 O5 Lu1 102.2(6) . . ?
Lu1 O6 Lu2 98.5(6) 5_655 5_655 ?
Lu1 O6 Lu1 106.6(6) 5_655 . ?
Lu2 O6 Lu1 107.6(6) 5_655 . ?
 

 
_refine_diff_density_max    9.746
_refine_diff_density_min   -5.078
_refine_diff_density_rms    0.936

_shelxl_version_number 2012-9



