#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/84/2018476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018476
loop_
_publ_author_name
'Gougeon, Patrick'
'Al Rahal Al Orabi, Rabih'
'Gautier, Régis'
'Potel, Michel'
_publ_section_title
;
 Sc~0.43(2)~Rb₂Mo₁₅S₁₉, a partially Sc-filled variant of
 Rb₂Mo₁₅S₁₉
;
_journal_coeditor_code           FN3104
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i25
_journal_page_last               i28
_journal_paper_doi               10.1107/S0108270112016605
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Sc0.43(2) Rb2 Mo15 S19'
_chemical_formula_moiety         'Mo15 Rb2 S19 Sc0.43'
_chemical_formula_sum            'Mo15 Rb2 S19 Sc0.43'
_chemical_formula_weight         2238.365
_chemical_name_systematic
'scandium dirubidium pentadecamolybdenum nonadecasulfide'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.51730(10)
_cell_length_b                   9.51730(10)
_cell_length_c                   56.0061(9)
_cell_measurement_reflns_used    22338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.76
_cell_measurement_theta_min      2.18
_cell_volume                     4393.33(10)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            13057
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    10.922
_exptl_absorpt_correction_T_max  0.4630
_exptl_absorpt_correction_T_min  0.2977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faceted
_exptl_crystal_F_000             6102
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.884
_refine_ls_extinction_coef       0.000087(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0000P)²+69.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                1383
_reflns_number_total             1431
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fn3104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2018476
_cod_database_fobs_code          2018476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Rb Rb1 0.0000 0.0000 0.112814(16) 0.0309(2) Uani d S 1 3
Sc Sc1 -0.1667 0.1667 0.1667 0.025(3) Uani d SP 0.142(6) 2
Mo Mo1 -0.34200(4) 0.16746(4) 0.123521(6) 0.01226(10) Uani d . 1 1
Mo Mo2 -0.17009(5) 0.3333 0.0833 0.01165(11) Uani d S 1 2
Mo Mo3 -0.49608(4) -0.18041(4) 0.186855(6) 0.01349(10) Uani d . 1 1
S S1 -0.04693(12) 0.31317(12) 0.119858(19) 0.01637(19) Uani d . 1 1
S S2 -0.3333 0.03388(14) 0.0833 0.0154(3) Uani d S 1 2
S S3 -0.35297(12) -0.05314(12) 0.149673(19) 0.0169(2) Uani d . 1 1
S S4 -0.3333 0.3333 0.15718(3) 0.0179(3) Uani d S 1 3
S S5 -0.6667 -0.3333 0.22009(3) 0.0184(3) Uani d S 1 3
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S1 Rb1 S1 2 3 118.549(10)
S1 Rb1 S1 2 . 118.549(10)
S1 Rb1 S1 3 . 118.549(10)
S1 Rb1 S5 2 28_455 96.97(2)
S1 Rb1 S5 3 28_455 96.97(2)
S1 Rb1 S5 . 28_455 96.97(2)
S1 Rb1 S4 2 25_455 83.03(2)
S1 Rb1 S4 3 25_455 83.03(2)
S1 Rb1 S4 . 25_455 83.03(2)
S5 Rb1 S4 28_455 25_455 180.0
S1 Rb1 S2 2 2 57.45(2)
S1 Rb1 S2 3 2 76.93(2)
S1 Rb1 S2 . 2 157.73(3)
S5 Rb1 S2 28_455 2 63.732(13)
S4 Rb1 S2 25_455 2 116.269(13)
S1 Rb1 S2 2 . 76.93(2)
S1 Rb1 S2 3 . 157.73(3)
S1 Rb1 S2 . . 57.45(2)
S5 Rb1 S2 28_455 . 63.731(13)
S4 Rb1 S2 25_455 . 116.268(13)
S2 Rb1 S2 2 . 101.899(16)
S1 Rb1 S2 2 3 157.73(3)
S1 Rb1 S2 3 3 57.45(2)
S1 Rb1 S2 . 3 76.93(2)
S5 Rb1 S2 28_455 3 63.731(13)
S4 Rb1 S2 25_455 3 116.269(13)
S2 Rb1 S2 2 3 101.899(16)
S2 Rb1 S2 . 3 101.899(16)
S1 Rb1 S3 2 3 139.67(4)
S1 Rb1 S3 3 3 62.17(2)
S1 Rb1 S3 . 3 60.30(2)
S5 Rb1 S3 28_455 3 123.35(2)
S4 Rb1 S3 25_455 3 56.65(2)
S2 Rb1 S3 2 3 138.80(2)
S2 Rb1 S3 . 3 117.69(2)
S2 Rb1 S3 3 3 60.846(16)
S1 Rb1 S3 2 . 60.30(2)
S1 Rb1 S3 3 . 139.67(4)
S1 Rb1 S3 . . 62.17(2)
S5 Rb1 S3 28_455 . 123.35(2)
S4 Rb1 S3 25_455 . 56.65(2)
S2 Rb1 S3 2 . 117.69(2)
S2 Rb1 S3 . . 60.846(16)
S2 Rb1 S3 3 . 138.80(2)
S3 Rb1 S3 3 . 92.68(3)
S1 Rb1 S3 2 2 62.17(2)
S1 Rb1 S3 3 2 60.30(2)
S1 Rb1 S3 . 2 139.67(4)
S5 Rb1 S3 28_455 2 123.35(2)
S4 Rb1 S3 25_455 2 56.65(2)
S2 Rb1 S3 2 2 60.846(16)
S2 Rb1 S3 . 2 138.80(2)
S2 Rb1 S3 3 2 117.69(2)
S3 Rb1 S3 3 2 92.68(3)
S3 Rb1 S3 . 2 92.68(3)
S3 Sc1 S3 . 25_455 180.0
S3 Sc1 S4 . 25_455 87.61(3)
S3 Sc1 S4 25_455 25_455 92.39(3)
S3 Sc1 S4 . . 92.39(3)
S3 Sc1 S4 25_455 . 87.61(3)
S4 Sc1 S4 25_455 . 180.0
S3 Sc1 S1 . . 90.13(3)
S3 Sc1 S1 25_455 . 89.87(3)
S4 Sc1 S1 25_455 . 104.16(4)
S4 Sc1 S1 . . 75.84(4)
S3 Sc1 S1 . 25_455 89.87(3)
S3 Sc1 S1 25_455 25_455 90.12(3)
S4 Sc1 S1 25_455 25_455 75.84(4)
S4 Sc1 S1 . 25_455 104.16(4)
S1 Sc1 S1 . 25_455 180.0
S4 Mo1 S1 . . 92.31(3)
S4 Mo1 S1 . 3_455 91.39(3)
S1 Mo1 S1 . 3_455 168.77(5)
S4 Mo1 S3 . . 93.68(4)
S1 Mo1 S3 . . 94.52(3)
S1 Mo1 S3 3_455 . 95.81(3)
S4 Mo1 S2 . . 170.48(4)
S1 Mo1 S2 . . 84.06(3)
S1 Mo1 S2 3_455 . 90.61(3)
S3 Mo1 S2 . . 95.38(4)
S4 Mo1 Mo1 . 2_565 56.79(2)
S1 Mo1 Mo1 . 2_565 57.87(3)
S1 Mo1 Mo1 3_455 2_565 116.28(3)
S3 Mo1 Mo1 . 2_565 134.72(3)
S2 Mo1 Mo1 . 2_565 114.15(2)
S4 Mo1 Mo1 . 3_455 56.79(2)
S1 Mo1 Mo1 . 3_455 117.64(3)
S1 Mo1 Mo1 3_455 3_455 56.51(3)
S3 Mo1 Mo1 . 3_455 134.87(3)
S2 Mo1 Mo1 . 3_455 117.38(2)
Mo1 Mo1 Mo1 2_565 3_455 60.0
S4 Mo1 Mo2 . 3_455 118.84(2)
S1 Mo1 Mo2 . 3_455 113.75(3)
S1 Mo1 Mo2 3_455 3_455 55.39(3)
S3 Mo1 Mo2 . 3_455 134.25(3)
S2 Mo1 Mo2 . 3_455 55.53(2)
Mo1 Mo1 Mo2 2_565 3_455 91.004(10)
Mo1 Mo1 Mo2 3_455 3_455 62.117(9)
S4 Mo1 Mo2 . . 116.20(2)
S1 Mo1 Mo2 . . 54.77(3)
S1 Mo1 Mo2 3_455 . 114.21(3)
S3 Mo1 Mo2 . . 135.64(3)
S2 Mo1 Mo2 . . 54.68(2)
Mo1 Mo1 Mo2 2_565 . 59.475(9)
Mo1 Mo1 Mo2 3_455 . 89.484(10)
Mo2 Mo1 Mo2 3_455 . 59.014(17)
S1 Mo2 S1 . 16_554 116.58(5)
S1 Mo2 S2 . . 87.63(3)
S1 Mo2 S2 16_554 . 95.52(3)
S1 Mo2 S2 . 2_565 95.52(3)
S1 Mo2 S2 16_554 2_565 87.63(3)
S2 Mo2 S2 . 2_565 174.03(4)
S1 Mo2 Mo2 . 3_455 114.88(3)
S1 Mo2 Mo2 16_554 3_455 119.32(2)
S2 Mo2 Mo2 . 3_455 57.017(19)
S2 Mo2 Mo2 2_565 3_455 117.017(19)
S1 Mo2 Mo2 . 2_565 119.32(2)
S1 Mo2 Mo2 16_554 2_565 114.88(3)
S2 Mo2 Mo2 . 2_565 117.017(19)
S2 Mo2 Mo2 2_565 2_565 57.017(19)
Mo2 Mo2 Mo2 3_455 2_565 60.0
S1 Mo2 Mo1 . 2_565 57.73(2)
S1 Mo2 Mo1 16_554 2_565 144.67(3)
S2 Mo2 Mo1 . 2_565 117.777(10)
S2 Mo2 Mo1 2_565 2_565 60.400(8)
Mo2 Mo2 Mo1 3_455 2_565 90.461(10)
Mo2 Mo2 Mo1 2_565 2_565 61.798(10)
S1 Mo2 Mo1 . 17_444 144.67(3)
S1 Mo2 Mo1 16_554 17_444 57.73(2)
S2 Mo2 Mo1 . 17_444 60.401(8)
S2 Mo2 Mo1 2_565 17_444 117.776(10)
Mo2 Mo2 Mo1 3_455 17_444 61.800(10)
Mo2 Mo2 Mo1 2_565 17_444 90.462(10)
Mo1 Mo2 Mo1 2_565 17_444 148.89(2)
S1 Mo2 Mo1 . . 55.73(3)
S1 Mo2 Mo1 16_554 . 152.23(3)
S2 Mo2 Mo1 . . 59.370(9)
S2 Mo2 Mo1 2_565 . 118.531(11)
Mo2 Mo2 Mo1 3_455 . 59.188(10)
Mo2 Mo2 Mo1 2_565 . 88.969(10)
Mo1 Mo2 Mo1 2_565 . 58.408(13)
Mo1 Mo2 Mo1 17_444 . 111.081(13)
S1 Mo2 Mo1 . 16_554 152.23(3)
S1 Mo2 Mo1 16_554 16_554 55.73(3)
S2 Mo2 Mo1 . 16_554 118.530(11)
S2 Mo2 Mo1 2_565 16_554 59.371(9)
Mo2 Mo2 Mo1 3_455 16_554 88.970(10)
Mo2 Mo2 Mo1 2_565 16_554 59.190(10)
Mo1 Mo2 Mo1 2_565 16_554 111.082(13)
Mo1 Mo2 Mo1 17_444 16_554 58.405(13)
Mo1 Mo2 Mo1 . 16_554 144.35(2)
S5 Mo3 S3 . . 172.12(4)
S5 Mo3 S1 . 25_455 92.32(4)
S3 Mo3 S1 . 25_455 95.56(4)
S5 Mo3 S3 . 27_455 91.43(3)
S3 Mo3 S3 . 27_455 88.13(3)
S1 Mo3 S3 25_455 27_455 92.18(3)
S5 Mo3 S3 . 26_445 91.20(3)
S3 Mo3 S3 . 26_445 87.92(3)
S1 Mo3 S3 25_455 26_445 97.54(3)
S3 Mo3 S3 27_455 26_445 169.82(4)
S5 Mo3 Mo3 . 3_445 56.40(2)
S3 Mo3 Mo3 . 3_445 117.07(3)
S1 Mo3 Mo3 25_455 3_445 135.20(3)
S3 Mo3 Mo3 27_455 3_445 117.15(3)
S3 Mo3 Mo3 26_445 3_445 56.98(3)
S5 Mo3 Mo3 . 2_455 56.40(2)
S3 Mo3 Mo3 . 2_455 117.30(3)
S1 Mo3 Mo3 25_455 2_455 131.69(3)
S3 Mo3 Mo3 27_455 2_455 57.32(3)
S3 Mo3 Mo3 26_445 2_455 116.81(3)
Mo3 Mo3 Mo3 3_445 2_455 60.0
S5 Mo3 Mo3 . 26_445 117.03(2)
S3 Mo3 Mo3 . 26_445 56.35(3)
S1 Mo3 Mo3 25_455 26_445 138.29(3)
S3 Mo3 Mo3 27_455 26_445 114.42(3)
S3 Mo3 Mo3 26_445 26_445 55.82(3)
Mo3 Mo3 Mo3 3_445 26_445 60.734(8)
Mo3 Mo3 Mo3 2_455 26_445 90.0
S5 Mo3 Mo3 . 27_455 117.03(2)
S3 Mo3 Mo3 . 27_455 56.60(3)
S1 Mo3 Mo3 25_455 27_455 134.68(3)
S3 Mo3 Mo3 27_455 27_455 55.91(3)
S3 Mo3 Mo3 26_445 27_455 114.32(3)
Mo3 Mo3 Mo3 3_445 27_455 90.0
Mo3 Mo3 Mo3 2_455 27_455 60.734(8)
Mo3 Mo3 Mo3 26_445 27_455 58.532(15)
Mo2 S1 Mo1 . . 69.50(3)
Mo2 S1 Mo3 . 25_455 133.69(4)
Mo1 S1 Mo3 . 25_455 130.32(5)
Mo2 S1 Mo1 . 2_565 66.88(3)
Mo1 S1 Mo1 . 2_565 65.62(3)
Mo3 S1 Mo1 25_455 2_565 83.88(3)
Mo2 S2 Mo2 . 3_455 65.97(4)
Mo2 S2 Mo1 . . 65.95(3)
Mo2 S2 Mo1 3_455 . 64.07(3)
Mo2 S2 Mo1 . 17_444 64.07(3)
Mo2 S2 Mo1 3_455 17_444 65.95(3)
Mo1 S2 Mo1 . 17_444 119.53(5)
Mo2 S2 Rb1 3_455 . 146.11(3)
Mo1 S2 Rb1 . . 84.011(14)
Mo1 S2 Rb1 17_444 . 128.288(13)
Mo2 S2 Rb1 . 16_444 146.11(3)
Mo1 S2 Rb1 . 16_444 128.291(13)
Mo1 S2 Rb1 17_444 16_444 84.008(14)
Rb1 S2 Rb1 . 16_444 118.46(4)
Sc1 S3 Mo3 . 26_445 151.43(5)
Mo3 S3 Mo3 . 26_445 67.74(3)
Sc1 S3 Mo3 . 27_455 130.32(5)
Mo3 S3 Mo3 . 27_455 67.59(3)
Mo3 S3 Mo3 26_445 27_455 65.70(3)
Sc1 S3 Mo1 . . 77.19(3)
Mo3 S3 Mo1 . . 133.40(4)
Mo3 S3 Mo1 26_445 . 131.28(5)
Mo3 S3 Mo1 27_455 . 82.72(3)
Sc1 S3 Rb1 . . 82.34(3)
Mo3 S3 Rb1 . . 140.54(4)
Mo3 S3 Rb1 26_445 . 96.56(3)
Mo3 S3 Rb1 27_455 . 140.41(4)
Mo1 S3 Rb1 . . 84.64(3)
Mo1 S4 Mo1 . 2_565 66.42(4)
Mo1 S4 Mo1 . 3_455 66.42(4)
Mo1 S4 Mo1 2_565 3_455 66.42(4)
Mo1 S4 Sc1 3_455 . 134.32(5)
Mo1 S4 Sc1 . 2_565 134.32(5)
Sc1 S4 Sc1 . 2_565 116.48(2)
Sc1 S4 Sc1 . 3_455 116.48(2)
Sc1 S4 Sc1 2_565 3_455 116.48(2)
Mo1 S4 Rb1 . 25_455 140.77(3)
Mo1 S4 Rb1 2_565 25_455 140.77(3)
Mo1 S4 Rb1 3_455 25_455 140.77(3)
Mo3 S5 Mo3 2_455 . 67.21(4)
Mo3 S5 Mo3 2_455 3_445 67.21(4)
Mo3 S5 Mo3 . 3_445 67.21(4)
Mo3 S5 Rb1 2_455 34_445 140.28(3)
Mo3 S5 Rb1 . 34_445 140.28(3)
Mo3 S5 Rb1 3_445 34_445 140.28(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 S1 2 3.2512(10) ?
Rb1 S1 3 3.2512(10) ?
Rb1 S1 . 3.2512(10) y
Rb1 S5 28_455 3.3263(19) y
Rb1 S4 25_455 3.5475(19) y
Rb1 S2 2 3.7306(8) ?
Rb1 S2 . 3.7306(8) y
Rb1 S2 3 3.7306(8) ?
Rb1 S3 3 3.7554(11) ?
Rb1 S3 . 3.7554(11) y
Rb1 S3 2 3.7554(11) ?
Sc1 S3 . 2.1718(10) y
Sc1 S3 25_455 2.1719(11) ?
Sc1 S4 25_455 2.7983(3) ?
Sc1 S4 . 2.7983(3) y
Sc1 S1 . 2.9200(11) y
Sc1 S1 25_455 2.9201(11) ?
Mo1 S4 . 2.4336(14) y
Mo1 S1 . 2.4408(10) y
Mo1 S1 3_455 2.4786(10) y
Mo1 S3 . 2.5189(10) y
Mo1 S2 . 2.6065(7) y
Mo1 Mo1 2_565 2.6658(5) y
Mo1 Mo1 3_455 2.6658(5) ?
Mo1 Mo2 3_455 2.6958(4) y
Mo1 Mo2 . 2.7663(4) y
Mo2 S1 . 2.4125(10) y
Mo2 S1 16_554 2.4126(10) y
Mo2 S2 . 2.4715(11) y
Mo2 S2 2_565 2.4715(11) y
Mo2 Mo2 3_455 2.6910(8) y
Mo2 Mo2 2_565 2.6910(8) ?
Mo2 Mo1 2_565 2.6958(4) ?
Mo2 Mo1 17_444 2.6960(4) ?
Mo2 Mo1 16_554 2.7664(4) ?
Mo3 S5 . 2.4198(13) y
Mo3 S3 . 2.4513(10) y
Mo3 S1 25_455 2.4577(10) y
Mo3 S3 27_455 2.4641(10) y
Mo3 S3 26_445 2.4736(10) y
Mo3 Mo3 3_445 2.6783(6) y
Mo3 Mo3 2_455 2.6783(6) ?
Mo3 Mo3 26_445 2.7393(6) y
Mo3 Mo3 27_455 2.7394(6) ?
S1 Mo3 25_455 2.4577(10) ?
S1 Mo1 2_565 2.4786(10) ?
S2 Mo2 3_455 2.4715(11) ?
S2 Mo1 17_444 2.6066(7) ?
S2 Rb1 16_444 3.7307(8) ?
S3 Mo3 26_445 2.4641(10) ?
S3 Mo3 27_455 2.4737(10) ?
S4 Mo1 2_565 2.4336(14) ?
S4 Mo1 3_455 2.4336(14) ?
S4 Sc1 2_565 2.7983(3) ?
S4 Sc1 3_455 2.7983(3) ?
S4 Rb1 25_455 3.5475(19) ?
S5 Mo3 2_455 2.4198(13) ?
S5 Mo3 3_445 2.4198(13) ?
S5 Rb1 34_445 3.3263(19) ?
