#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338941.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_4338941
loop_
_publ_author_name
'Jin, Geng Bang'
'Choi, Eun Sang'
'Guertin, Robert P.'
'Brooks, James S.'
'Booth, Corwin H.'
'Albrecht-Schmitt, Thomas E'
_publ_section_title
;
 Syntheses, structures, magnetism, and optical properties of
 lutetium-based interlanthanide selenides.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9213
_journal_page_last               9220
_journal_paper_doi               10.1021/ic701012j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Sm1.82 Lu2.18 Se6'
_chemical_formula_sum            'Lu2.18 Se6 Sm1.82'
_chemical_formula_weight         1128.83
_chemical_name_common            'samarium lutetium selenide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 108.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3925(13)
_cell_length_b                   4.0483(5)
_cell_length_c                   11.6844(14)
_cell_measurement_reflns_used    3459
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.84
_cell_volume                     509.79(11)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3459
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    52.594
_exptl_absorpt_correction_T_max  0.17287
_exptl_absorpt_correction_T_min  0.03247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             943
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.718
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.519
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0300
_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)+(0.0430P)²+0.8006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1325
_reflns_number_total             1424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            allcif.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      P2(1)/m
_cod_database_code               4338941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Sm1 Sm 0.54854(5) 0.2500 0.19591(5) 0.00802(16) Uani 0.98 2 d SP
Lu1 Lu 0.54854(5) 0.2500 0.19591(5) 0.00802(16) Uani 0.02 2 d SP
Sm2 Sm 0.18189(5) 0.2500 0.00181(5) 0.00928(16) Uani 0.68 2 d SP
Lu2 Lu 0.18189(5) 0.2500 0.00181(5) 0.00928(16) Uani 0.32 2 d SP
Sm3 Sm 0.93774(4) 0.2500 0.33530(4) 0.00899(15) Uani 0.12 2 d SP
Lu3 Lu 0.93774(4) 0.2500 0.33530(4) 0.00899(15) Uani 0.88 2 d SP
Sm4 Sm 0.65835(4) 0.2500 0.58350(4) 0.00947(15) Uani 0.05 2 d SP
Lu4 Lu 0.65835(4) 0.2500 0.58350(4) 0.00947(15) Uani 0.95 2 d SP
Se1 Se 0.41771(9) 0.2500 0.59567(9) 0.0079(2) Uani 1 2 d S
Se2 Se 0.89302(10) 0.2500 0.56010(10) 0.0095(2) Uani 1 2 d S
Se3 Se 0.23926(9) 0.2500 0.77152(9) 0.0074(2) Uani 1 2 d S
Se4 Se 0.30802(10) 0.2500 0.25392(9) 0.0093(2) Uani 1 2 d S
Se5 Se 0.98403(10) 0.2500 0.11953(10) 0.0104(2) Uani 1 2 d S
Se6 Se 0.61334(9) 0.2500 0.96386(9) 0.0070(2) 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
Se Se -0.0929 2.2259 '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'
Lu Lu -0.4720 5.8584 '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
Se6 Sm1 Se6 86.35(3) 3_656 3_666
Se6 Sm1 Se4 73.56(3) 3_656 .
Se6 Sm1 Se4 73.56(3) 3_666 .
Se6 Sm1 Se6 73.64(3) 3_656 1_554
Se6 Sm1 Se6 73.64(3) 3_666 1_554
Se4 Sm1 Se6 134.45(3) . 1_554
Se6 Sm1 Se3 146.23(3) 3_656 3_666
Se6 Sm1 Se3 86.11(2) 3_666 3_666
Se4 Sm1 Se3 134.678(19) . 3_666
Se6 Sm1 Se3 72.64(3) 1_554 3_666
Se6 Sm1 Se3 86.11(2) 3_656 3_656
Se6 Sm1 Se3 146.23(3) 3_666 3_656
Se4 Sm1 Se3 134.678(19) . 3_656
Se6 Sm1 Se3 72.64(3) 1_554 3_656
Se3 Sm1 Se3 82.15(3) 3_666 3_656
Se6 Sm1 Se1 146.88(3) 3_656 3_666
Se6 Sm1 Se1 86.68(2) 3_666 3_666
Se4 Sm1 Se1 73.41(3) . 3_666
Se6 Sm1 Se1 134.41(2) 1_554 3_666
Se3 Sm1 Se1 65.20(3) 3_666 3_666
Se3 Sm1 Se1 116.13(3) 3_656 3_666
Se6 Sm1 Se1 86.68(2) 3_656 3_656
Se6 Sm1 Se1 146.88(3) 3_666 3_656
Se4 Sm1 Se1 73.41(3) . 3_656
Se6 Sm1 Se1 134.41(2) 1_554 3_656
Se3 Sm1 Se1 116.13(3) 3_666 3_656
Se3 Sm1 Se1 65.20(3) 3_656 3_656
Se1 Sm1 Se1 81.75(3) 3_666 3_656
Se6 Sm1 Sm1 46.825(15) 3_656 1_545
Se6 Sm1 Sm1 133.177(16) 3_666 1_545
Se4 Sm1 Sm1 90.0 . 1_545
Se6 Sm1 Sm1 90.0 1_554 1_545
Se3 Sm1 Sm1 131.075(14) 3_666 1_545
Se3 Sm1 Sm1 48.924(14) 3_656 1_545
Se1 Sm1 Sm1 130.872(15) 3_666 1_545
Se1 Sm1 Sm1 49.127(15) 3_656 1_545
Se6 Sm1 Sm1 133.177(15) 3_656 1_565
Se6 Sm1 Sm1 46.825(15) 3_666 1_565
Se4 Sm1 Sm1 90.0 . 1_565
Se6 Sm1 Sm1 90.0 1_554 1_565
Se3 Sm1 Sm1 48.924(14) 3_666 1_565
Se3 Sm1 Sm1 131.075(14) 3_656 1_565
Se1 Sm1 Sm1 49.127(15) 3_666 1_565
Se1 Sm1 Sm1 130.872(15) 3_656 1_565
Sm1 Sm1 Sm1 179.998(1) 1_545 1_565
Se6 Sm1 Sm2 47.838(17) 3_656 .
Se6 Sm1 Sm2 47.838(17) 3_666 .
Se4 Sm1 Sm2 44.16(2) . .
Se6 Sm1 Sm2 90.29(2) 1_554 .
Se3 Sm1 Sm2 133.932(18) 3_666 .
Se3 Sm1 Sm2 133.932(18) 3_656 .
Se1 Sm1 Sm2 106.43(2) 3_666 .
Se1 Sm1 Sm2 106.43(2) 3_656 .
Sm1 Sm1 Sm2 90.0 1_545 .
Sm1 Sm1 Sm2 90.0 1_565 .
Se5 Sm2 Se5 91.82(4) 3_655 3_665
Se5 Sm2 Se4 123.74(3) 3_655 .
Se5 Sm2 Se4 123.74(3) 3_665 .
Se5 Sm2 Se3 81.54(3) 3_655 1_554
Se5 Sm2 Se3 81.54(3) 3_665 1_554
Se4 Sm2 Se3 139.24(3) . 1_554
Se5 Sm2 Se5 75.48(3) 3_655 1_455
Se5 Sm2 Se5 75.48(3) 3_665 1_455
Se4 Sm2 Se5 74.08(3) . 1_455
Se3 Sm2 Se5 146.67(3) 1_554 1_455
Se5 Sm2 Se6 155.89(3) 3_655 3_666
Se5 Sm2 Se6 87.05(2) 3_665 3_666
Se4 Sm2 Se6 75.61(3) . 3_666
Se3 Sm2 Se6 74.48(2) 1_554 3_666
Se5 Sm2 Se6 127.12(2) 1_455 3_666
Se5 Sm2 Se6 87.05(2) 3_655 3_656
Se5 Sm2 Se6 155.89(3) 3_665 3_656
Se4 Sm2 Se6 75.61(3) . 3_656
Se3 Sm2 Se6 74.48(2) 1_554 3_656
Se5 Sm2 Se6 127.12(2) 1_455 3_656
Se6 Sm2 Se6 84.32(3) 3_666 3_656
Se5 Sm2 Sm2 135.909(18) 3_655 1_565
Se5 Sm2 Sm2 44.091(18) 3_665 1_565
Se4 Sm2 Sm2 90.0 . 1_565
Se3 Sm2 Sm2 90.0 1_554 1_565
Se5 Sm2 Sm2 90.0 1_455 1_565
Se6 Sm2 Sm2 47.838(15) 3_666 1_565
Se6 Sm2 Sm2 132.162(15) 3_656 1_565
Se5 Sm2 Sm2 44.091(18) 3_655 1_545
Se5 Sm2 Sm2 135.909(18) 3_665 1_545
Se4 Sm2 Sm2 90.0 . 1_545
Se3 Sm2 Sm2 90.0 1_554 1_545
Se5 Sm2 Sm2 90.0 1_455 1_545
Se6 Sm2 Sm2 132.162(15) 3_666 1_545
Se6 Sm2 Sm2 47.838(15) 3_656 1_545
Sm2 Sm2 Sm2 180.00(3) 1_565 1_545
Se5 Sm2 Sm1 133.040(19) 3_655 .
Se5 Sm2 Sm1 133.040(19) 3_665 .
Se4 Sm2 Sm1 48.25(2) . .
Se3 Sm2 Sm1 91.00(2) 1_554 .
Se5 Sm2 Sm1 122.33(3) 1_455 .
Se6 Sm2 Sm1 46.648(17) 3_666 .
Se6 Sm2 Sm1 46.648(17) 3_656 .
Sm2 Sm2 Sm1 90.0 1_565 .
Sm2 Sm2 Sm1 90.0 1_545 .
Se5 Sm3 Se2 95.24(3) . 3_766
Se5 Sm3 Se2 95.24(3) . 3_756
Se2 Sm3 Se2 93.04(4) 3_766 3_756
Se5 Sm3 Se2 179.30(3) . .
Se2 Sm3 Se2 84.28(3) 3_766 .
Se2 Sm3 Se2 84.28(3) 3_756 .
Se5 Sm3 Se3 85.22(3) . 3_656
Se2 Sm3 Se3 178.72(3) 3_766 3_656
Se2 Sm3 Se3 88.10(2) 3_756 3_656
Se2 Sm3 Se3 95.27(3) . 3_656
Se5 Sm3 Se3 85.22(3) . 3_666
Se2 Sm3 Se3 88.10(2) 3_766 3_666
Se2 Sm3 Se3 178.72(3) 3_756 3_666
Se2 Sm3 Se3 95.27(3) . 3_666
Se3 Sm3 Se3 90.75(3) 3_656 3_666
Se5 Sm3 Sm3 90.0 . 1_565
Se2 Sm3 Sm3 43.478(18) 3_766 1_565
Se2 Sm3 Sm3 136.521(17) 3_756 1_565
Se2 Sm3 Sm3 90.0 . 1_565
Se3 Sm3 Sm3 135.374(16) 3_656 1_565
Se3 Sm3 Sm3 44.628(16) 3_666 1_565
Se5 Sm3 Sm3 90.0 . 1_545
Se2 Sm3 Sm3 136.521(17) 3_766 1_545
Se2 Sm3 Sm3 43.478(17) 3_756 1_545
Se2 Sm3 Sm3 90.0 . 1_545
Se3 Sm3 Sm3 44.628(16) 3_656 1_545
Se3 Sm3 Sm3 135.374(16) 3_666 1_545
Sm3 Sm3 Sm3 180.0 1_565 1_545
Se4 Sm4 Se4 96.32(4) 3_666 3_656
Se4 Sm4 Se2 98.45(3) 3_666 .
Se4 Sm4 Se2 98.45(3) 3_656 .
Se4 Sm4 Se1 83.25(3) 3_666 .
Se4 Sm4 Se1 83.25(3) 3_656 .
Se2 Sm4 Se1 177.41(3) . .
Se4 Sm4 Se1 170.86(3) 3_666 3_656
Se4 Sm4 Se1 85.67(2) 3_656 3_656
Se2 Sm4 Se1 90.05(3) . 3_656
Se1 Sm4 Se1 88.14(3) . 3_656
Se4 Sm4 Se1 85.67(2) 3_666 3_666
Se4 Sm4 Se1 170.86(3) 3_656 3_666
Se2 Sm4 Se1 90.05(3) . 3_666
Se1 Sm4 Se1 88.14(3) . 3_666
Se1 Sm4 Se1 90.99(3) 3_656 3_666
Se4 Sm4 Sm4 127.72(3) 3_666 3_656
Se4 Sm4 Sm4 82.30(2) 3_656 3_656
Se2 Sm4 Sm4 133.63(2) . 3_656
Se1 Sm4 Sm4 44.534(18) . 3_656
Se1 Sm4 Sm4 43.61(2) 3_656 3_656
Se1 Sm4 Sm4 89.41(2) 3_666 3_656
Se4 Sm4 Sm4 82.30(2) 3_666 3_666
Se4 Sm4 Sm4 127.72(3) 3_656 3_666
Se2 Sm4 Sm4 133.63(2) . 3_666
Se1 Sm4 Sm4 44.534(18) . 3_666
Se1 Sm4 Sm4 89.41(2) 3_656 3_666
Se1 Sm4 Sm4 43.61(2) 3_666 3_666
Sm4 Sm4 Sm4 60.062(15) 3_656 3_666
Se4 Sm4 Sm4 41.838(18) 3_666 1_565
Se4 Sm4 Sm4 138.162(18) 3_656 1_565
Se2 Sm4 Sm4 90.0 . 1_565
Se1 Sm4 Sm4 90.0 . 1_565
Se1 Sm4 Sm4 135.498(17) 3_656 1_565
Se1 Sm4 Sm4 44.503(17) 3_666 1_565
Sm4 Sm4 Sm4 120.032(7) 3_656 1_565
Sm4 Sm4 Sm4 59.970(8) 3_666 1_565
Se4 Sm4 Sm4 138.162(18) 3_666 1_545
Se4 Sm4 Sm4 41.838(18) 3_656 1_545
Se2 Sm4 Sm4 90.0 . 1_545
Se1 Sm4 Sm4 90.0 . 1_545
Se1 Sm4 Sm4 44.503(17) 3_656 1_545
Se1 Sm4 Sm4 135.498(17) 3_666 1_545
Sm4 Sm4 Sm4 59.970(7) 3_656 1_545
Sm4 Sm4 Sm4 120.032(8) 3_666 1_545
Sm4 Sm4 Sm4 180.0 1_565 1_545
Sm4 Se1 Lu4 91.86(3) . 3_656
Sm4 Se1 Sm4 91.86(3) . 3_656
Lu4 Se1 Sm4 0.000(19) 3_656 3_656
Sm4 Se1 Lu4 91.86(3) . 3_666
Lu4 Se1 Lu4 90.99(3) 3_656 3_666
Sm4 Se1 Lu4 90.99(3) 3_656 3_666
Sm4 Se1 Sm4 91.86(3) . 3_666
Lu4 Se1 Sm4 90.99(3) 3_656 3_666
Sm4 Se1 Sm4 90.99(3) 3_656 3_666
Lu4 Se1 Sm4 0.00(3) 3_666 3_666
Sm4 Se1 Lu1 99.59(3) . 3_666
Lu4 Se1 Lu1 167.89(4) 3_656 3_666
Sm4 Se1 Lu1 167.89(4) 3_656 3_666
Lu4 Se1 Lu1 92.540(15) 3_666 3_666
Sm4 Se1 Lu1 92.540(15) 3_666 3_666
Sm4 Se1 Sm1 99.59(3) . 3_666
Lu4 Se1 Sm1 167.89(4) 3_656 3_666
Sm4 Se1 Sm1 167.89(4) 3_656 3_666
Lu4 Se1 Sm1 92.540(15) 3_666 3_666
Sm4 Se1 Sm1 92.540(15) 3_666 3_666
Lu1 Se1 Sm1 0.00(2) 3_666 3_666
Sm4 Se1 Lu1 99.59(3) . 3_656
Lu4 Se1 Lu1 92.540(14) 3_656 3_656
Sm4 Se1 Lu1 92.540(14) 3_656 3_656
Lu4 Se1 Lu1 167.89(4) 3_666 3_656
Sm4 Se1 Lu1 167.89(4) 3_666 3_656
Lu1 Se1 Lu1 81.75(3) 3_666 3_656
Sm1 Se1 Lu1 81.75(3) 3_666 3_656
Sm4 Se1 Sm1 99.59(3) . 3_656
Lu4 Se1 Sm1 92.540(14) 3_656 3_656
Sm4 Se1 Sm1 92.540(14) 3_656 3_656
Lu4 Se1 Sm1 167.89(4) 3_666 3_656
Sm4 Se1 Sm1 167.89(4) 3_666 3_656
Lu1 Se1 Sm1 81.75(3) 3_666 3_656
Sm1 Se1 Sm1 81.75(3) 3_666 3_656
Lu1 Se1 Sm1 0.00(2) 3_656 3_656
Sm4 Se2 Lu3 120.54(3) . 3_766
Sm4 Se2 Sm3 120.54(3) . 3_766
Lu3 Se2 Sm3 0.0 3_766 3_766
Sm4 Se2 Lu3 120.54(3) . 3_756
Lu3 Se2 Lu3 93.04(4) 3_766 3_756
Sm3 Se2 Lu3 93.04(4) 3_766 3_756
Sm4 Se2 Sm3 120.54(3) . 3_756
Lu3 Se2 Sm3 93.04(4) 3_766 3_756
Sm3 Se2 Sm3 93.04(4) 3_766 3_756
Lu3 Se2 Sm3 0.000(18) 3_756 3_756
Sm4 Se2 Sm3 124.06(4) . .
Lu3 Se2 Sm3 95.72(3) 3_766 .
Sm3 Se2 Sm3 95.72(3) 3_766 .
Lu3 Se2 Sm3 95.72(3) 3_756 .
Sm3 Se2 Sm3 95.72(3) 3_756 .
Lu3 Se3 Sm3 0.000(15) 3_656 3_656
Lu3 Se3 Lu3 90.74(3) 3_656 3_666
Sm3 Se3 Lu3 90.74(3) 3_656 3_666
Lu3 Se3 Sm3 90.74(3) 3_656 3_666
Sm3 Se3 Sm3 90.74(3) 3_656 3_666
Lu3 Se3 Sm3 0.00(3) 3_666 3_666
Lu3 Se3 Lu2 93.71(3) 3_656 1_556
Sm3 Se3 Lu2 93.71(3) 3_656 1_556
Lu3 Se3 Lu2 93.71(3) 3_666 1_556
Sm3 Se3 Lu2 93.71(3) 3_666 1_556
Lu3 Se3 Sm2 93.71(3) 3_656 1_556
Sm3 Se3 Sm2 93.71(3) 3_656 1_556
Lu3 Se3 Sm2 93.71(3) 3_666 1_556
Sm3 Se3 Sm2 93.71(3) 3_666 1_556
Lu2 Se3 Sm2 0.000(19) 1_556 1_556
Lu3 Se3 Lu1 159.75(4) 3_656 3_666
Sm3 Se3 Lu1 159.75(4) 3_656 3_666
Lu3 Se3 Lu1 90.167(15) 3_666 3_666
Sm3 Se3 Lu1 90.167(15) 3_666 3_666
Lu2 Se3 Lu1 106.42(3) 1_556 3_666
Sm2 Se3 Lu1 106.42(3) 1_556 3_666
Lu3 Se3 Sm1 159.75(4) 3_656 3_666
Sm3 Se3 Sm1 159.75(4) 3_656 3_666
Lu3 Se3 Sm1 90.167(15) 3_666 3_666
Sm3 Se3 Sm1 90.167(15) 3_666 3_666
Lu2 Se3 Sm1 106.42(3) 1_556 3_666
Sm2 Se3 Sm1 106.42(3) 1_556 3_666
Lu1 Se3 Sm1 0.00(2) 3_666 3_666
Lu3 Se3 Lu1 90.167(15) 3_656 3_656
Sm3 Se3 Lu1 90.167(15) 3_656 3_656
Lu3 Se3 Lu1 159.75(4) 3_666 3_656
Sm3 Se3 Lu1 159.75(4) 3_666 3_656
Lu2 Se3 Lu1 106.42(3) 1_556 3_656
Sm2 Se3 Lu1 106.42(3) 1_556 3_656
Lu1 Se3 Lu1 82.15(3) 3_666 3_656
Sm1 Se3 Lu1 82.15(3) 3_666 3_656
Lu3 Se3 Sm1 90.167(15) 3_656 3_656
Sm3 Se3 Sm1 90.167(15) 3_656 3_656
Lu3 Se3 Sm1 159.75(4) 3_666 3_656
Sm3 Se3 Sm1 159.75(4) 3_666 3_656
Lu2 Se3 Sm1 106.42(3) 1_556 3_656
Sm2 Se3 Sm1 106.42(3) 1_556 3_656
Lu1 Se3 Sm1 82.15(3) 3_666 3_656
Sm1 Se3 Sm1 82.15(3) 3_666 3_656
Lu1 Se3 Sm1 0.00(2) 3_656 3_656
Lu4 Se4 Sm4 0.00(2) 3_666 3_666
Lu4 Se4 Lu4 96.33(4) 3_666 3_656
Sm4 Se4 Lu4 96.33(4) 3_666 3_656
Lu4 Se4 Sm4 96.33(4) 3_666 3_656
Sm4 Se4 Sm4 96.33(4) 3_666 3_656
Lu4 Se4 Sm4 0.000(19) 3_656 3_656
Lu4 Se4 Sm2 129.58(2) 3_666 .
Sm4 Se4 Sm2 129.58(2) 3_666 .
Lu4 Se4 Sm2 129.58(2) 3_656 .
Sm4 Se4 Sm2 129.58(2) 3_656 .
Lu4 Se4 Sm1 102.93(3) 3_666 .
Sm4 Se4 Sm1 102.93(3) 3_666 .
Lu4 Se4 Sm1 102.93(3) 3_656 .
Sm4 Se4 Sm1 102.93(3) 3_656 .
Sm2 Se4 Sm1 87.59(3) . .
Sm3 Se5 Lu2 99.51(3) . 3_655
Sm3 Se5 Sm2 99.51(3) . 3_655
Lu2 Se5 Sm2 0.00(3) 3_655 3_655
Sm3 Se5 Lu2 99.51(3) . 3_665
Lu2 Se5 Lu2 91.82(4) 3_655 3_665
Sm2 Se5 Lu2 91.82(4) 3_655 3_665
Sm3 Se5 Sm2 99.51(3) . 3_665
Lu2 Se5 Sm2 91.82(4) 3_655 3_665
Sm2 Se5 Sm2 91.82(4) 3_655 3_665
Lu2 Se5 Sm2 0.000(18) 3_665 3_665
Sm3 Se5 Lu2 145.14(4) . 1_655
Lu2 Se5 Lu2 104.52(3) 3_655 1_655
Sm2 Se5 Lu2 104.52(3) 3_655 1_655
Lu2 Se5 Lu2 104.52(3) 3_665 1_655
Sm2 Se5 Lu2 104.52(3) 3_665 1_655
Sm3 Se5 Sm2 145.14(4) . 1_655
Lu2 Se5 Sm2 104.52(3) 3_655 1_655
Sm2 Se5 Sm2 104.52(3) 3_655 1_655
Lu2 Se5 Sm2 104.52(3) 3_665 1_655
Sm2 Se5 Sm2 104.52(3) 3_665 1_655
Lu2 Se5 Sm2 0.000(15) 1_655 1_655
Lu1 Se6 Sm1 0.00(2) 3_656 3_656
Lu1 Se6 Lu1 86.35(3) 3_656 3_666
Sm1 Se6 Lu1 86.35(3) 3_656 3_666
Lu1 Se6 Sm1 86.35(3) 3_656 3_666
Sm1 Se6 Sm1 86.35(3) 3_656 3_666
Lu1 Se6 Sm1 0.00(3) 3_666 3_666
Lu1 Se6 Lu2 147.18(4) 3_656 3_666
Sm1 Se6 Lu2 147.18(4) 3_656 3_666
Lu1 Se6 Lu2 85.515(16) 3_666 3_666
Sm1 Se6 Lu2 85.515(16) 3_666 3_666
Lu1 Se6 Sm2 147.18(4) 3_656 3_666
Sm1 Se6 Sm2 147.18(4) 3_656 3_666
Lu1 Se6 Sm2 85.515(16) 3_666 3_666
Sm1 Se6 Sm2 85.515(16) 3_666 3_666
Lu2 Se6 Sm2 0.00(2) 3_666 3_666
Lu1 Se6 Lu2 85.515(16) 3_656 3_656
Sm1 Se6 Lu2 85.515(16) 3_656 3_656
Lu1 Se6 Lu2 147.18(4) 3_666 3_656
Sm1 Se6 Lu2 147.18(4) 3_666 3_656
Lu2 Se6 Lu2 84.32(3) 3_666 3_656
Sm2 Se6 Lu2 84.32(3) 3_666 3_656
Lu1 Se6 Sm2 85.515(16) 3_656 3_656
Sm1 Se6 Sm2 85.515(16) 3_656 3_656
Lu1 Se6 Sm2 147.18(4) 3_666 3_656
Sm1 Se6 Sm2 147.18(4) 3_666 3_656
Lu2 Se6 Sm2 84.32(3) 3_666 3_656
Sm2 Se6 Sm2 84.32(3) 3_666 3_656
Lu2 Se6 Sm2 0.00(2) 3_656 3_656
Lu1 Se6 Sm1 106.36(3) 3_656 1_556
Sm1 Se6 Sm1 106.36(3) 3_656 1_556
Lu1 Se6 Sm1 106.36(3) 3_666 1_556
Sm1 Se6 Sm1 106.36(3) 3_666 1_556
Lu2 Se6 Sm1 106.45(3) 3_666 1_556
Sm2 Se6 Sm1 106.45(3) 3_666 1_556
Lu2 Se6 Sm1 106.45(3) 3_656 1_556
Sm2 Se6 Sm1 106.45(3) 3_656 1_556
Lu1 Se6 Lu1 106.36(3) 3_656 1_556
Sm1 Se6 Lu1 106.36(3) 3_656 1_556
Lu1 Se6 Lu1 106.36(3) 3_666 1_556
Sm1 Se6 Lu1 106.36(3) 3_666 1_556
Lu2 Se6 Lu1 106.45(3) 3_666 1_556
Sm2 Se6 Lu1 106.45(3) 3_666 1_556
Lu2 Se6 Lu1 106.45(3) 3_656 1_556
Sm2 Se6 Lu1 106.45(3) 3_656 1_556
Sm1 Se6 Lu1 0.000(18) 1_556 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Se6 2.9582(8) 3_656
Sm1 Se6 2.9582(8) 3_666
Sm1 Se4 3.0284(12) .
Sm1 Se6 3.0323(11) 1_554
Sm1 Se3 3.0806(9) 3_666
Sm1 Se3 3.0806(9) 3_656
Sm1 Se1 3.0932(9) 3_666
Sm1 Se1 3.0932(9) 3_656
Sm1 Sm1 4.0483(5) 1_545
Sm1 Sm1 4.0483(5) 1_565
Sm1 Sm2 4.0558(8) .
Sm2 Se5 2.8182(9) 3_655
Sm2 Se5 2.8182(9) 3_665
Sm2 Se4 2.8281(12) .
Sm2 Se3 2.9678(11) 1_554
Sm2 Se5 2.9972(12) 1_455
Sm2 Se6 3.0156(8) 3_666
Sm2 Se6 3.0156(8) 3_656
Sm2 Sm2 4.0483(5) 1_565
Sm2 Sm2 4.0483(5) 1_545
Sm3 Se5 2.7379(12) .
Sm3 Se2 2.7895(8) 3_766
Sm3 Se2 2.7895(8) 3_756
Sm3 Se2 2.8331(12) .
Sm3 Se3 2.8441(8) 3_656
Sm3 Se3 2.8441(8) 3_666
Sm3 Sm3 4.0483(5) 1_565
Sm3 Sm3 4.0483(5) 1_545
Sm4 Se4 2.7169(8) 3_666
Sm4 Se4 2.7168(8) 3_656
Sm4 Se2 2.7741(11) .
Sm4 Se1 2.7909(11) .
Sm4 Se1 2.8380(8) 3_656
Sm4 Se1 2.8380(8) 3_666
Sm4 Sm4 4.0445(8) 3_656
Sm4 Sm4 4.0445(8) 3_666
Sm4 Sm4 4.0483(5) 1_565
Sm4 Sm4 4.0483(5) 1_545
Se1 Lu4 2.8380(8) 3_656
Se1 Sm4 2.8380(8) 3_656
Se1 Lu4 2.8380(8) 3_666
Se1 Sm4 2.8380(8) 3_666
Se1 Lu1 3.0932(9) 3_666
Se1 Sm1 3.0932(9) 3_666
Se1 Lu1 3.0932(9) 3_656
Se1 Sm1 3.0932(9) 3_656
Se2 Lu3 2.7895(8) 3_766
Se2 Sm3 2.7895(8) 3_766
Se2 Lu3 2.7895(8) 3_756
Se2 Sm3 2.7895(8) 3_756
Se3 Lu3 2.8442(8) 3_656
Se3 Sm3 2.8442(8) 3_656
Se3 Lu3 2.8442(8) 3_666
Se3 Sm3 2.8442(8) 3_666
Se3 Lu2 2.9677(11) 1_556
Se3 Sm2 2.9677(11) 1_556
Se3 Lu1 3.0806(9) 3_666
Se3 Sm1 3.0806(9) 3_666
Se3 Lu1 3.0806(9) 3_656
Se3 Sm1 3.0806(9) 3_656
Se4 Lu4 2.7168(8) 3_666
Se4 Sm4 2.7168(8) 3_666
Se4 Lu4 2.7168(8) 3_656
Se4 Sm4 2.7168(8) 3_656
Se5 Lu2 2.8182(9) 3_655
Se5 Sm2 2.8182(9) 3_655
Se5 Lu2 2.8182(9) 3_665
Se5 Sm2 2.8182(9) 3_665
Se5 Lu2 2.9972(12) 1_655
Se5 Sm2 2.9972(12) 1_655
Se6 Lu1 2.9583(8) 3_656
Se6 Sm1 2.9583(8) 3_656
Se6 Lu1 2.9583(8) 3_666
Se6 Sm1 2.9583(8) 3_666
Se6 Lu2 3.0156(8) 3_666
Se6 Sm2 3.0156(8) 3_666
Se6 Lu2 3.0156(8) 3_656
Se6 Sm2 3.0156(8) 3_656
Se6 Sm1 3.0322(11) 1_556
Se6 Lu1 3.0322(11) 1_556
