#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001290.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001290
loop_
_publ_author_name
'Jin, Geng Bang'
'Choi, Eun Sang'
'Guertin, Robert P.'
'Brooks, James S.'
'Bray, Travis H.'
'Booth, Corwin H.'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Syntheses, Structure, Magnetism, and Optical Properties of the Ordered
 Mixed-Lanthanide Sulfides γ-LnLn‘S3(Ln = La, Ce; Ln‘ = Er,
 Tm, Yb)
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              567
_journal_paper_doi               10.1021/cm062349c
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'Ce3 Er3 S9'
_chemical_formula_sum            'Ce3 Er3 S9'
_chemical_formula_weight         1210.68
_chemical_name_common            'cerium erbium sulfide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4891(9)
_cell_length_b                   3.9705(2)
_cell_length_c                   21.1266(11)
_cell_measurement_reflns_used    14207
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.57
_cell_volume                     1383.16(13)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13744
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    28.974
_exptl_absorpt_correction_T_max  0.53462
_exptl_absorpt_correction_T_min  0.12140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.995
_refine_diff_density_min         -3.653
_refine_diff_density_rms         0.644
_refine_ls_extinction_coef       0.00042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+38.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1850
_reflns_number_total             1972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062349csi20061002_094109.cif
_cod_data_source_block           face
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001290
loop_
_symmetry_equiv_pos_as_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'
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
Ce1 Ce 0.16320(4) 0.2500 0.24497(3) 0.00985(13) Uani 1 2 d S
Ce2 Ce -0.17069(3) 0.2500 0.41323(2) 0.00574(12) Uani 1 2 d S
Ce3 Ce -0.19438(3) -0.2500 0.07904(3) 0.00776(13) Uani 1 2 d S
Er1 Er 0.06675(3) 0.2500 0.42082(2) 0.00736(11) Uani 1 2 d S
Er2 Er -0.09466(3) -0.2500 0.24859(2) 0.01329(13) Uani 1 2 d S
Er3 Er 0.05618(3) -0.2500 0.06996(2) 0.01060(12) Uani 1 2 d S
S1 S -0.03849(15) 0.2500 0.31747(11) 0.0089(5) Uani 1 2 d S
S2 S 0.21046(15) 0.2500 0.48398(11) 0.0083(4) Uani 1 2 d S
S3 S 0.04481(15) 0.2500 0.55329(12) 0.0084(4) Uani 1 2 d S
S4 S -0.18123(16) -0.7500 0.18252(12) 0.0131(5) Uani 1 2 d S
S5 S 0.06159(15) -0.2500 -0.05896(12) 0.0104(5) Uani 1 2 d S
S6 S 0.15914(15) -0.7500 0.06499(13) 0.0118(5) Uani 1 2 d S
S7 S -0.22812(15) -0.2500 0.32193(11) 0.0084(5) Uani 1 2 d S
S8 S 0.14657(15) -0.2500 0.35125(12) 0.0086(5) Uani 1 2 d S
S9 S 0.05555(15) -0.2500 0.19540(12) 0.0102(5) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S9 Ce1 S9 87.86(7) . 1_565
S9 Ce1 S4 136.07(4) . 6_666
S9 Ce1 S4 136.07(4) 1_565 6_666
S9 Ce1 S8 76.05(6) . .
S9 Ce1 S8 132.38(7) 1_565 .
S4 Ce1 S8 72.29(6) 6_666 .
S9 Ce1 S8 132.38(7) . 1_565
S9 Ce1 S8 76.05(6) 1_565 1_565
S4 Ce1 S8 72.29(6) 6_666 1_565
S8 Ce1 S8 82.54(6) . 1_565
S9 Ce1 S7 130.68(7) . 6_666
S9 Ce1 S7 75.00(6) 1_565 6_666
S4 Ce1 S7 74.39(6) 6_666 6_666
S8 Ce1 S7 146.67(7) . 6_666
S8 Ce1 S7 88.26(5) 1_565 6_666
S9 Ce1 S7 75.00(6) . 6_656
S9 Ce1 S7 130.68(7) 1_565 6_656
S4 Ce1 S7 74.39(6) 6_666 6_656
S8 Ce1 S7 88.26(5) . 6_656
S8 Ce1 S7 146.67(7) 1_565 6_656
S7 Ce1 S7 82.04(6) 6_666 6_656
S9 Ce1 S1 65.77(5) . .
S9 Ce1 S1 65.77(5) 1_565 .
S4 Ce1 S1 124.43(6) 6_666 .
S8 Ce1 S1 66.74(5) . .
S8 Ce1 S1 66.74(5) 1_565 .
S7 Ce1 S1 137.18(4) 6_666 .
S7 Ce1 S1 137.18(4) 6_656 .
S9 Ce1 S6 67.86(5) . 1_565
S9 Ce1 S6 67.86(5) 1_565 1_565
S4 Ce1 S6 121.86(6) 6_666 1_565
S8 Ce1 S6 138.10(3) . 1_565
S8 Ce1 S6 138.10(3) 1_565 1_565
S7 Ce1 S6 62.83(5) 6_666 1_565
S7 Ce1 S6 62.83(5) 6_656 1_565
S1 Ce1 S6 113.72(6) . 1_565
S9 Ce1 Ce1 46.07(4) . 1_545
S9 Ce1 Ce1 133.93(4) 1_565 1_545
S4 Ce1 Ce1 90.0 6_666 1_545
S8 Ce1 Ce1 48.73(3) . 1_545
S8 Ce1 Ce1 131.27(3) 1_565 1_545
S7 Ce1 Ce1 131.02(3) 6_666 1_545
S7 Ce1 Ce1 48.98(3) 6_656 1_545
S1 Ce1 Ce1 90.0 . 1_545
S6 Ce1 Ce1 90.0 1_565 1_545
S9 Ce1 Ce1 133.93(4) . 1_565
S9 Ce1 Ce1 46.07(4) 1_565 1_565
S4 Ce1 Ce1 90.0 6_666 1_565
S8 Ce1 Ce1 131.27(3) . 1_565
S8 Ce1 Ce1 48.73(3) 1_565 1_565
S7 Ce1 Ce1 48.98(3) 6_666 1_565
S7 Ce1 Ce1 131.02(3) 6_656 1_565
S1 Ce1 Ce1 90.0 . 1_565
S6 Ce1 Ce1 90.0 1_565 1_565
Ce1 Ce1 Ce1 180.00(3) 1_545 1_565
S9 Ce1 Er1 95.30(5) . .
S9 Ce1 Er1 95.30(5) 1_565 .
S4 Ce1 Er1 82.33(5) 6_666 .
S8 Ce1 Er1 43.80(3) . .
S8 Ce1 Er1 43.80(3) 1_565 .
S7 Ce1 Er1 131.50(4) 6_666 .
S7 Ce1 Er1 131.50(4) 6_656 .
S1 Ce1 Er1 42.10(4) . .
S6 Ce1 Er1 155.81(4) 1_565 .
Ce1 Ce1 Er1 90.0 1_545 .
Ce1 Ce1 Er1 90.0 1_565 .
S9 Ce1 Ce2 96.32(5) . 6_656
S9 Ce1 Ce2 96.32(5) 1_565 6_656
S4 Ce1 Ce2 81.51(5) 6_666 6_656
S8 Ce1 Ce2 129.40(4) . 6_656
S8 Ce1 Ce2 129.41(4) 1_565 6_656
S7 Ce1 Ce2 42.53(3) 6_666 6_656
S7 Ce1 Ce2 42.53(3) 6_656 6_656
S1 Ce1 Ce2 154.06(4) . 6_656
S6 Ce1 Ce2 40.35(4) 1_565 6_656
Ce1 Ce1 Ce2 90.0 1_545 6_656
Ce1 Ce1 Ce2 90.0 1_565 6_656
Er1 Ce1 Ce2 163.840(19) . 6_656
S9 Ce1 Er2 151.05(5) . 6_666
S9 Ce1 Er2 104.93(4) 1_565 6_666
S4 Ce1 Er2 38.37(4) 6_666 6_666
S8 Ce1 Er2 110.63(5) . 6_666
S8 Ce1 Er2 76.42(5) 1_565 6_666
S7 Ce1 Er2 36.09(5) 6_666 6_666
S7 Ce1 Er2 77.06(4) 6_656 6_666
S1 Ce1 Er2 143.15(3) . 6_666
S6 Ce1 Er2 92.65(4) 1_565 6_666
Ce1 Ce1 Er2 116.426(5) 1_545 6_666
Ce1 Ce1 Er2 63.576(5) 1_565 6_666
Er1 Ce1 Er2 108.916(15) . 6_666
Ce2 Ce1 Er2 57.064(11) 6_656 6_666
S9 Ce1 Er2 104.93(4) . 6_656
S9 Ce1 Er2 151.05(5) 1_565 6_656
S4 Ce1 Er2 38.37(4) 6_666 6_656
S8 Ce1 Er2 76.42(5) . 6_656
S8 Ce1 Er2 110.63(5) 1_565 6_656
S7 Ce1 Er2 77.06(4) 6_666 6_656
S7 Ce1 Er2 36.09(5) 6_656 6_656
S1 Ce1 Er2 143.15(3) . 6_656
S6 Ce1 Er2 92.65(4) 1_565 6_656
Ce1 Ce1 Er2 63.576(5) 1_545 6_656
Ce1 Ce1 Er2 116.426(5) 1_565 6_656
Er1 Ce1 Er2 108.916(15) . 6_656
Ce2 Ce1 Er2 57.064(11) 6_656 6_656
Er2 Ce1 Er2 52.850(9) 6_666 6_656
S9 Ce1 Er3 32.84(5) . .
S9 Ce1 Er3 76.40(4) 1_565 .
S4 Ce1 Er3 138.52(4) 6_666 .
S8 Ce1 Er3 106.43(4) . .
S8 Ce1 Er3 149.12(5) 1_565 .
S7 Ce1 Er3 97.84(5) 6_666 .
S7 Ce1 Er3 64.15(5) 6_656 .
S1 Ce1 Er3 89.29(4) . .
S6 Ce1 Er3 35.03(3) 1_565 .
Ce1 Ce1 Er3 64.146(5) 1_545 .
Ce1 Ce1 Er3 115.853(4) 1_565 .
Er1 Ce1 Er3 126.447(15) . .
Ce2 Ce1 Er3 67.513(12) 6_656 .
Er2 Ce1 Er3 124.455(16) 6_666 .
Er2 Ce1 Er3 100.231(11) 6_656 .
S6 Ce2 S7 77.71(6) 6_566 .
S6 Ce2 S7 77.71(6) 6_566 1_565
S7 Ce2 S7 85.46(7) . 1_565
S6 Ce2 S3 130.83(5) 6_566 5_566
S7 Ce2 S3 147.17(7) . 5_566
S7 Ce2 S3 85.95(5) 1_565 5_566
S6 Ce2 S3 130.83(5) 6_566 5_556
S7 Ce2 S3 85.95(5) . 5_556
S7 Ce2 S3 147.17(7) 1_565 5_556
S3 Ce2 S3 84.31(6) 5_566 5_556
S6 Ce2 S1 146.45(8) 6_566 .
S7 Ce2 S1 77.80(6) . .
S7 Ce2 S1 77.80(6) 1_565 .
S3 Ce2 S1 69.41(6) 5_566 .
S3 Ce2 S1 69.41(6) 5_556 .
S6 Ce2 S2 70.65(6) 6_566 5_566
S7 Ce2 S2 148.37(7) . 5_566
S7 Ce2 S2 87.57(5) 1_565 5_566
S3 Ce2 S2 62.51(6) 5_566 5_566
S3 Ce2 S2 114.99(6) 5_556 5_566
S1 Ce2 S2 130.51(5) . 5_566
S6 Ce2 S2 70.65(6) 6_566 5_556
S7 Ce2 S2 87.57(5) . 5_556
S7 Ce2 S2 148.37(7) 1_565 5_556
S3 Ce2 S2 114.99(6) 5_566 5_556
S3 Ce2 S2 62.51(6) 5_556 5_556
S1 Ce2 S2 130.51(5) . 5_556
S2 Ce2 S2 82.38(6) 5_566 5_556
S6 Ce2 Er1 168.35(6) 6_566 .
S7 Ce2 Er1 110.51(5) . .
S7 Ce2 Er1 110.51(5) 1_565 .
S3 Ce2 Er1 44.69(4) 5_566 .
S3 Ce2 Er1 44.69(4) 5_556 .
S1 Ce2 Er1 45.21(5) . .
S2 Ce2 Er1 100.83(5) 5_566 .
S2 Ce2 Er1 100.83(5) 5_556 .
S6 Ce2 Ce2 90.0 6_566 1_545
S7 Ce2 Ce2 47.27(3) . 1_545
S7 Ce2 Ce2 132.73(3) 1_565 1_545
S3 Ce2 Ce2 132.16(3) 5_566 1_545
S3 Ce2 Ce2 47.84(3) 5_556 1_545
S1 Ce2 Ce2 90.0 . 1_545
S2 Ce2 Ce2 131.19(3) 5_566 1_545
S2 Ce2 Ce2 48.81(3) 5_556 1_545
Er1 Ce2 Ce2 90.0 . 1_545
S6 Ce2 Ce2 90.000(1) 6_566 1_565
S7 Ce2 Ce2 132.73(3) . 1_565
S7 Ce2 Ce2 47.27(3) 1_565 1_565
S3 Ce2 Ce2 47.84(3) 5_566 1_565
S3 Ce2 Ce2 132.16(3) 5_556 1_565
S1 Ce2 Ce2 90.0 . 1_565
S2 Ce2 Ce2 48.81(3) 5_566 1_565
S2 Ce2 Ce2 131.19(3) 5_556 1_565
Er1 Ce2 Ce2 90.0 . 1_565
Ce2 Ce2 Ce2 180.0 1_545 1_565
S6 Ce2 Ce3 48.27(6) 6_566 2_455
S7 Ce2 Ce3 112.52(5) . 2_455
S7 Ce2 Ce3 112.52(5) 1_565 2_455
S3 Ce2 Ce3 100.04(5) 5_566 2_455
S3 Ce2 Ce3 100.04(5) 5_556 2_455
S1 Ce2 Ce3 165.29(5) . 2_455
S2 Ce2 Ce3 43.55(3) 5_566 2_455
S2 Ce2 Ce3 43.55(3) 5_556 2_455
Er1 Ce2 Ce3 120.078(16) . 2_455
Ce2 Ce2 Ce3 90.0 1_545 2_455
Ce2 Ce2 Ce3 90.0 1_565 2_455
S2 Ce3 S2 87.94(7) 6_546 6_556
S2 Ce3 S4 148.15(7) 6_546 1_565
S2 Ce3 S4 85.32(5) 6_556 1_565
S2 Ce3 S4 85.32(5) 6_546 .
S2 Ce3 S4 148.15(7) 6_556 .
S4 Ce3 S4 84.21(7) 1_565 .
S2 Ce3 S5 142.93(7) 6_546 5
S2 Ce3 S5 82.80(5) 6_556 5
S4 Ce3 S5 66.76(6) 1_565 5
S4 Ce3 S5 119.80(7) . 5
S2 Ce3 S5 82.80(5) 6_546 5_545
S2 Ce3 S5 142.93(7) 6_556 5_545
S4 Ce3 S5 119.80(7) 1_565 5_545
S4 Ce3 S5 66.76(6) . 5_545
S5 Ce3 S5 83.35(7) 5 5_545
S2 Ce3 S8 75.49(6) 6_546 6_556
S2 Ce3 S8 75.49(6) 6_556 6_556
S4 Ce3 S8 72.68(6) 1_565 6_556
S4 Ce3 S8 72.68(6) . 6_556
S5 Ce3 S8 135.15(4) 5 6_556
S5 Ce3 S8 135.15(4) 5_545 6_556
S2 Ce3 S6 69.24(6) 6_546 5_545
S2 Ce3 S6 69.24(6) 6_556 5_545
S4 Ce3 S6 135.35(4) 1_565 5_545
S4 Ce3 S6 135.36(4) . 5_545
S5 Ce3 S6 73.91(6) 5 5_545
S5 Ce3 S6 73.91(6) 5_545 5_545
S8 Ce3 S6 130.13(7) 6_556 5_545
S2 Ce3 Er2 130.70(4) 6_546 .
S2 Ce3 Er2 130.70(4) 6_556 .
S4 Ce3 Er2 45.45(4) 1_565 .
S4 Ce3 Er2 45.45(4) . .
S5 Ce3 Er2 79.82(5) 5 .
S5 Ce3 Er2 79.82(5) 5_545 .
S8 Ce3 Er2 85.34(5) 6_556 .
S6 Ce3 Er2 144.53(5) 5_545 .
S2 Ce3 Ce3 133.97(3) 6_546 1_565
S2 Ce3 Ce3 46.03(3) 6_556 1_565
S4 Ce3 Ce3 47.90(3) 1_565 1_565
S4 Ce3 Ce3 132.10(3) . 1_565
S5 Ce3 Ce3 48.33(3) 5 1_565
S5 Ce3 Ce3 131.67(3) 5_545 1_565
S8 Ce3 Ce3 90.0 6_556 1_565
S6 Ce3 Ce3 90.0 5_545 1_565
Er2 Ce3 Ce3 90.0 . 1_565
S2 Ce3 Ce3 46.03(3) 6_546 1_545
S2 Ce3 Ce3 133.97(3) 6_556 1_545
S4 Ce3 Ce3 132.10(3) 1_565 1_545
S4 Ce3 Ce3 47.90(3) . 1_545
S5 Ce3 Ce3 131.67(3) 5 1_545
S5 Ce3 Ce3 48.33(3) 5_545 1_545
S8 Ce3 Ce3 90.0 6_556 1_545
S6 Ce3 Ce3 90.0 5_545 1_545
Er2 Ce3 Ce3 90.0 . 1_545
Ce3 Ce3 Ce3 180.0 1_565 1_545
S2 Ce3 Ce2 46.59(4) 6_546 2_454
S2 Ce3 Ce2 46.59(4) 6_556 2_454
S4 Ce3 Ce2 131.49(4) 1_565 2_454
S4 Ce3 Ce2 131.49(4) . 2_454
S5 Ce3 Ce2 105.86(5) 5 2_454
S5 Ce3 Ce2 105.86(5) 5_545 2_454
S8 Ce3 Ce2 86.89(5) 6_556 2_454
S6 Ce3 Ce2 43.23(5) 5_545 2_454
Er2 Ce3 Ce2 172.235(19) . 2_454
Ce3 Ce3 Ce2 90.0 1_565 2_454
Ce3 Ce3 Ce2 90.0 1_545 2_454
S2 Er1 S3 118.90(6) . 5_556
S2 Er1 S3 118.90(6) . 5_566
S3 Er1 S3 91.94(7) 5_556 5_566
S2 Er1 S1 157.86(8) . .
S3 Er1 S1 74.97(6) 5_556 .
S3 Er1 S1 74.97(6) 5_566 .
S2 Er1 S8 81.25(6) . 1_565
S3 Er1 S8 158.02(7) 5_556 1_565
S3 Er1 S8 84.68(5) 5_566 1_565
S1 Er1 S8 83.19(6) . 1_565
S2 Er1 S8 81.25(6) . .
S3 Er1 S8 84.68(5) 5_556 .
S3 Er1 S8 158.02(7) 5_566 .
S1 Er1 S8 83.19(6) . .
S8 Er1 S8 90.36(7) 1_565 .
S2 Er1 S3 67.98(7) . .
S3 Er1 S3 73.62(7) 5_556 .
S3 Er1 S3 73.62(7) 5_566 .
S1 Er1 S3 134.16(7) . .
S8 Er1 S3 125.53(5) 1_565 .
S8 Er1 S3 125.53(5) . .
S2 Er1 Ce2 152.96(5) . .
S3 Er1 Ce2 48.89(4) 5_556 .
S3 Er1 Ce2 48.89(4) 5_566 .
S1 Er1 Ce2 49.18(5) . .
S8 Er1 Ce2 116.64(5) 1_565 .
S8 Er1 Ce2 116.64(5) . .
S3 Er1 Ce2 84.98(5) . .
S2 Er1 Ce1 96.21(5) . .
S3 Er1 Ce1 116.38(5) 5_556 .
S3 Er1 Ce1 116.38(5) 5_566 .
S1 Er1 Ce1 61.65(5) . .
S8 Er1 Ce1 48.10(4) 1_565 .
S8 Er1 Ce1 48.10(4) . .
S3 Er1 Ce1 164.19(5) . .
Ce2 Er1 Ce1 110.831(15) . .
S2 Er1 Ce1 94.43(4) . 1_545
S3 Er1 Ce1 79.23(4) 5_556 1_545
S3 Er1 Ce1 145.17(5) 5_566 1_545
S1 Er1 Ce1 70.20(4) . 1_545
S8 Er1 Ce1 91.19(4) 1_565 1_545
S8 Er1 Ce1 13.23(5) . 1_545
S3 Er1 Ce1 133.340(15) . 1_545
Ce2 Er1 Ce1 104.694(11) . 1_545
Ce1 Er1 Ce1 44.495(5) . 1_545
S2 Er1 Ce1 94.43(4) . 1_565
S3 Er1 Ce1 145.17(5) 5_556 1_565
S3 Er1 Ce1 79.23(4) 5_566 1_565
S1 Er1 Ce1 70.20(4) . 1_565
S8 Er1 Ce1 13.23(5) 1_565 1_565
S8 Er1 Ce1 91.19(4) . 1_565
S3 Er1 Ce1 133.340(15) . 1_565
Ce2 Er1 Ce1 104.694(10) . 1_565
Ce1 Er1 Ce1 44.495(5) . 1_565
Ce1 Er1 Ce1 88.991(11) 1_545 1_565
S1 Er2 S1 98.02(8) 1_545 .
S1 Er2 S7 88.25(7) 1_545 .
S1 Er2 S7 88.25(7) . .
S1 Er2 S9 84.71(7) 1_545 .
S1 Er2 S9 84.71(7) . .
S7 Er2 S9 169.25(8) . .
S1 Er2 S4 85.45(5) 1_545 .
S1 Er2 S4 170.11(8) . .
S7 Er2 S4 82.58(6) . .
S9 Er2 S4 104.89(6) . .
S1 Er2 S4 170.11(8) 1_545 1_565
S1 Er2 S4 85.45(5) . 1_565
S7 Er2 S4 82.58(6) . 1_565
S9 Er2 S4 104.89(6) . 1_565
S4 Er2 S4 89.68(8) . 1_565
S1 Er2 Ce3 130.53(4) 1_545 .
S1 Er2 Ce3 130.53(4) . .
S7 Er2 Ce3 100.49(5) . .
S9 Er2 Ce3 90.26(5) . .
S4 Er2 Ce3 48.54(4) . .
S4 Er2 Ce3 48.54(4) 1_565 .
S1 Er2 Ce1 87.85(5) 1_545 6_546
S1 Er2 Ce1 129.37(6) . 6_546
S7 Er2 Ce1 41.46(4) . 6_546
S9 Er2 Ce1 145.86(3) . 6_546
S4 Er2 Ce1 41.20(5) . 6_546
S4 Er2 Ce1 82.83(5) 1_565 6_546
Ce3 Er2 Ce1 69.778(13) . 6_546
S1 Er2 Ce1 129.37(6) 1_545 6_556
S1 Er2 Ce1 87.85(5) . 6_556
S7 Er2 Ce1 41.46(4) . 6_556
S9 Er2 Ce1 145.86(3) . 6_556
S4 Er2 Ce1 82.83(5) . 6_556
S4 Er2 Ce1 41.20(5) 1_565 6_556
Ce3 Er2 Ce1 69.778(13) . 6_556
Ce1 Er2 Ce1 52.849(9) 6_546 6_556
S1 Er2 Ce1 50.99(6) 1_545 1_545
S1 Er2 Ce1 90.53(5) . 1_545
S7 Er2 Ce1 138.60(4) . 1_545
S9 Er2 Ce1 33.72(3) . 1_545
S4 Er2 Ce1 98.80(5) . 1_545
S4 Er2 Ce1 138.55(5) 1_565 1_545
Ce3 Er2 Ce1 111.295(14) . 1_545
Ce1 Er2 Ce1 128.543(4) 6_546 1_545
Ce1 Er2 Ce1 178.372(10) 6_556 1_545
S1 Er2 Ce1 90.53(5) 1_545 .
S1 Er2 Ce1 50.99(6) . .
S7 Er2 Ce1 138.60(4) . .
S9 Er2 Ce1 33.72(3) . .
S4 Er2 Ce1 138.55(5) . .
S4 Er2 Ce1 98.80(5) 1_565 .
Ce3 Er2 Ce1 111.295(14) . .
Ce1 Er2 Ce1 178.372(10) 6_546 .
Ce1 Er2 Ce1 128.543(3) 6_556 .
Ce1 Er2 Ce1 50.049(8) 1_545 .
S6 Er3 S6 98.83(8) 1_565 .
S6 Er3 S9 92.45(7) 1_565 .
S6 Er3 S9 92.45(7) . .
S6 Er3 S5 86.48(7) 1_565 .
S6 Er3 S5 86.48(7) . .
S9 Er3 S5 178.35(8) . .
S6 Er3 S5 171.94(8) 1_565 5_545
S6 Er3 S5 84.73(6) . 5_545
S9 Er3 S5 94.63(7) . 5_545
S5 Er3 S5 86.53(7) . 5_545
S6 Er3 S5 84.73(6) 1_565 5
S6 Er3 S5 171.94(8) . 5
S9 Er3 S5 94.63(7) . 5
S5 Er3 S5 86.53(7) . 5
S5 Er3 S5 90.85(7) 5_545 5
S6 Er3 Ce1 96.43(6) 1_565 1_545
S6 Er3 Ce1 56.62(6) . 1_545
S9 Er3 Ce1 35.84(4) . 1_545
S5 Er3 Ce1 143.04(4) . 1_545
S5 Er3 Ce1 91.56(5) 5_545 1_545
S5 Er3 Ce1 130.43(5) 5 1_545
S6 Er3 Ce1 56.61(6) 1_565 .
S6 Er3 Ce1 96.43(6) . .
S9 Er3 Ce1 35.84(4) . .
S5 Er3 Ce1 143.04(4) . .
S5 Er3 Ce1 130.43(5) 5_545 .
S5 Er3 Ce1 91.56(5) 5 .
Ce1 Er3 Ce1 51.708(9) 1_545 .
Er2 S1 Er2 98.02(8) . 1_565
Er2 S1 Er1 130.72(4) . .
Er2 S1 Er1 130.72(4) 1_565 .
Er2 S1 Ce2 96.79(7) . .
Er2 S1 Ce2 96.79(7) 1_565 .
Er1 S1 Ce2 85.61(7) . .
Er2 S1 Ce1 95.07(6) . .
Er2 S1 Ce1 95.08(6) 1_565 .
Er1 S1 Ce1 76.25(6) . .
Ce2 S1 Ce1 161.86(8) . .
Er2 S1 Ce1 61.09(5) . 6_556
Er2 S1 Ce1 61.08(5) 1_565 6_556
Er1 S1 Ce1 143.49(8) . 6_556
Ce2 S1 Ce1 57.88(4) . 6_556
Ce1 S1 Ce1 140.26(6) . 6_556
Er1 S2 Ce3 104.46(7) . 6_666
Er1 S2 Ce3 104.46(7) . 6_656
Ce3 S2 Ce3 87.94(7) 6_666 6_656
Er1 S2 Ce2 99.43(6) . 5_566
Ce3 S2 Ce2 89.86(2) 6_666 5_566
Ce3 S2 Ce2 155.80(9) 6_656 5_566
Er1 S2 Ce2 99.43(6) . 5_556
Ce3 S2 Ce2 155.80(9) 6_666 5_556
Ce3 S2 Ce2 89.86(2) 6_656 5_556
Ce2 S2 Ce2 82.38(6) 5_566 5_556
Er1 S2 Ce1 51.84(4) . .
Ce3 S2 Ce1 67.88(5) 6_666 .
Ce3 S2 Ce1 67.88(5) 6_656 .
Ce2 S2 Ce1 132.75(4) 5_566 .
Ce2 S2 Ce1 132.75(4) 5_556 .
Er1 S3 Er1 91.93(7) 5_556 5_566
Er1 S3 Er1 106.38(7) 5_556 .
Er1 S3 Er1 106.38(7) 5_566 .
Er1 S3 Ce2 154.50(10) 5_556 5_566
Er1 S3 Ce2 86.42(2) 5_566 5_566
Er1 S3 Ce2 98.46(6) . 5_566
Er1 S3 Ce2 86.42(2) 5_556 5_556
Er1 S3 Ce2 154.50(10) 5_566 5_556
Er1 S3 Ce2 98.46(6) . 5_556
Ce2 S3 Ce2 84.31(6) 5_566 5_556
Er2 S4 Er2 89.68(8) 1_545 .
Er2 S4 Ce3 151.15(10) 1_545 .
Er2 S4 Ce3 86.01(3) . .
Er2 S4 Ce3 86.01(3) 1_545 1_545
Er2 S4 Ce3 151.15(10) . 1_545
Ce3 S4 Ce3 84.21(7) . 1_545
Er2 S4 Ce1 100.43(7) 1_545 6_546
Er2 S4 Ce1 100.44(7) . 6_546
Ce3 S4 Ce1 108.40(7) . 6_546
Ce3 S4 Ce1 108.40(7) 1_545 6_546
Er2 S4 Ce1 62.96(3) 1_545 6_536
Er2 S4 Ce1 132.25(7) . 6_536
Ce3 S4 Ce1 136.51(7) . 6_536
Ce3 S4 Ce1 69.76(3) 1_545 6_536
Ce1 S4 Ce1 53.04(2) 6_546 6_536
Er2 S4 Ce1 132.25(7) 1_545 6_556
Er2 S4 Ce1 62.97(3) . 6_556
Ce3 S4 Ce1 69.76(3) . 6_556
Ce3 S4 Ce1 136.51(7) 1_545 6_556
Ce1 S4 Ce1 53.04(2) 6_546 6_556
Ce1 S4 Ce1 106.08(5) 6_536 6_556
Er3 S5 Er3 93.47(7) . 5_545
Er3 S5 Er3 93.47(7) . 5
Er3 S5 Er3 90.85(7) 5_545 5
Er3 S5 Ce3 99.56(7) . 5
Er3 S5 Ce3 166.60(10) 5_545 5
Er3 S5 Ce3 91.462(17) 5 5
Er3 S5 Ce3 99.56(7) . 5_545
Er3 S5 Ce3 91.462(16) 5_545 5_545
Er3 S5 Ce3 166.60(10) 5 5_545
Ce3 S5 Ce3 83.35(7) 5 5_545
Er3 S6 Er3 98.82(8) . 1_545
Er3 S6 Ce2 129.37(5) . 6_646
Er3 S6 Ce2 129.37(5) 1_545 6_646
Er3 S6 Ce3 99.28(7) . 5_545
Er3 S6 Ce3 99.28(7) 1_545 5_545
Ce2 S6 Ce3 88.50(7) 6_646 5_545
Er3 S6 Ce1 88.35(7) . 1_545
Er3 S6 Ce1 88.36(7) 1_545 1_545
Ce2 S6 Ce1 79.68(6) 6_646 1_545
Ce3 S6 Ce1 168.18(8) 5_545 1_545
Er2 S7 Ce2 96.60(6) . 1_545
Er2 S7 Ce2 96.60(6) . .
Ce2 S7 Ce2 85.47(7) 1_545 .
Er2 S7 Ce1 102.44(6) . 6_546
Ce2 S7 Ce1 93.12(2) 1_545 6_546
Ce2 S7 Ce1 160.94(9) . 6_546
Er2 S7 Ce1 102.44(6) . 6_556
Ce2 S7 Ce1 160.94(9) 1_545 6_556
Ce2 S7 Ce1 93.12(2) . 6_556
Ce1 S7 Ce1 82.04(6) 6_546 6_556
Er1 S8 Er1 90.36(7) 1_545 .
Er1 S8 Ce3 98.79(6) 1_545 6_656
Er1 S8 Ce3 98.79(6) . 6_656
Er1 S8 Ce1 88.09(2) 1_545 1_545
Er1 S8 Ce1 154.49(9) . 1_545
Ce3 S8 Ce1 106.61(6) 6_656 1_545
Er1 S8 Ce1 154.49(9) 1_545 .
Er1 S8 Ce1 88.09(2) . .
Ce3 S8 Ce1 106.61(6) 6_656 .
Ce1 S8 Ce1 82.54(6) 1_545 .
Er3 S9 Er2 114.63(9) . .
Er3 S9 Ce1 111.32(7) . 1_545
Er2 S9 Ce1 114.44(7) . 1_545
Er3 S9 Ce1 111.32(7) . .
Er2 S9 Ce1 114.44(7) . .
Ce1 S9 Ce1 87.86(7) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 S9 2.8616(19) .
Ce1 S9 2.8616(19) 1_565
Ce1 S4 2.988(3) 6_666
Ce1 S8 3.0096(19) .
Ce1 S8 3.0096(19) 1_565
Ce1 S7 3.0248(19) 6_666
Ce1 S7 3.0248(19) 6_656
Ce1 S1 3.661(3) .
Ce1 S6 3.803(3) 1_565
Ce1 Ce1 3.9705(2) 1_545
Ce1 Ce1 3.97050(19) 1_565
Ce1 Er1 4.0411(8) .
Ce1 Ce2 4.3212(8) 6_656
Ce1 Er2 4.4609(7) 6_666
Ce1 Er2 4.4609(7) 6_656
Ce1 Er3 4.5525(7) .
Ce2 S6 2.844(3) 6_566
Ce2 S7 2.9256(18) .
Ce2 S7 2.9256(18) 1_565
Ce2 S3 2.9580(19) 5_566
Ce2 S3 2.9580(18) 5_556
Ce2 S1 2.974(3) .
Ce2 S2 3.0145(18) 5_566
Ce2 S2 3.0145(18) 5_556
Ce2 Er1 3.9184(7) .
Ce2 Ce2 3.9705(2) 1_545
Ce2 Ce2 3.9705(2) 1_565
Ce2 Ce3 4.1499(8) 2_455
Ce3 S2 2.8593(18) 6_546
Ce3 S2 2.8593(18) 6_556
Ce3 S4 2.9610(19) 1_565
Ce3 S4 2.9610(19) .
Ce3 S5 2.9858(19) 5
Ce3 S5 2.9858(19) 5_545
Ce3 S8 3.008(2) 6_556
Ce3 S6 3.098(3) 5_545
Ce3 Er2 3.9413(8) .
Ce3 Ce3 3.9705(2) 1_565
Ce3 Ce3 3.97050(19) 1_545
Ce3 Ce2 4.1499(8) 2_454
Er1 S2 2.720(2) .
Er1 S3 2.7613(17) 5_556
Er1 S3 2.7613(17) 5_566
Er1 S1 2.789(2) .
Er1 S8 2.7988(18) 1_565
Er1 S8 2.7988(18) .
Er1 S3 2.822(2) .
Er1 Ce1 5.6652(6) 1_545
Er1 Ce1 5.6652(6) 1_565
Er2 S1 2.6300(16) 1_545
Er2 S1 2.6300(16) .
Er2 S7 2.691(2) .
Er2 S9 2.720(3) .
Er2 S4 2.8155(19) .
Er2 S4 2.8155(19) 1_565
Er2 Ce1 4.4611(7) 6_546
Er2 Ce1 4.4611(7) 6_556
Er2 Ce1 4.6931(7) 1_545
Er3 S6 2.6142(16) 1_565
Er3 S6 2.6142(16) .
Er3 S9 2.650(3) .
Er3 S5 2.725(3) .
Er3 S5 2.7869(18) 5_545
Er3 S5 2.7869(18) 5
Er3 Ce1 4.5525(7) 1_545
S1 Er2 2.6300(16) 1_565
S1 Ce1 5.093(3) 6_556
S2 Ce3 2.8593(18) 6_666
S2 Ce3 2.8593(18) 6_656
S2 Ce2 3.0145(18) 5_566
S2 Ce2 3.0145(18) 5_556
S3 Er1 2.7614(17) 5_556
S3 Er1 2.7614(17) 5_566
S3 Ce2 2.9579(18) 5_566
S3 Ce2 2.9579(18) 5_556
S4 Er2 2.8155(19) 1_545
S4 Ce3 2.9610(19) 1_545
S4 Ce1 2.988(3) 6_546
S4 Ce1 4.9691(16) 6_536
S4 Ce1 4.9691(16) 6_556
S5 Er3 2.7869(18) 5_545
S5 Er3 2.7869(18) 5
S5 Ce3 2.9858(19) 5
S5 Ce3 2.9858(19) 5_545
S6 Er3 2.6142(16) 1_545
S6 Ce2 2.844(3) 6_646
S6 Ce3 3.098(3) 5_545
S6 Ce1 3.803(3) 1_545
S7 Ce2 2.9256(18) 1_545
S7 Ce1 3.0249(19) 6_546
S7 Ce1 3.0249(19) 6_556
S8 Er1 2.7988(18) 1_545
S8 Ce3 3.008(2) 6_656
S8 Ce1 3.0096(19) 1_545
S9 Ce1 2.8616(19) 1_545
