 data_Lu2Mo3Si4 
  
_audit_creation_method            SHELXL-2013 
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
primary 'Dalton Transactions' 2015 ? ? ?
loop_
_publ_author_name
'Nielsen, Morten B.'
'Xie, Weiwei'
'Cava, Robert J.'
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Lu2 Mo3 Si4' 
_chemical_formula_weight          750.12 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 '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' 
 'Lu'  'Lu'  -0.4720   5.8584 
 '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_id
_space_group_symop_operation_xyz
   1 x,y,z
   2 1/2-x,-y,1/2+z
   3 1/2+x,1/2-y,1/2-z
   4 -x,1/2+y,-z
   5 -x,-y,-z
   6 1/2+x,y,1/2-z
   7 1/2-x,1/2+y,1/2+z
   8 x,1/2-y,z
  
_cell_length_a                    6.6451(3) 
_cell_length_b                    12.7818(6) 
_cell_length_c                    6.8725(3) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      583.73(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     300(2) 
_cell_measurement_reflns_used     1537 
_cell_measurement_theta_min       4.27 
_cell_measurement_theta_max       29.58 
  
_exptl_crystal_description        Irregular 
_exptl_crystal_colour             Metallic 
_exptl_crystal_density_meas       None 
_exptl_crystal_density_method     'Not measured' 
_exptl_crystal_density_diffrn     8.536 
_exptl_crystal_F_000              1296 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.020 
_exptl_crystal_size_mid           0.010 
_exptl_crystal_size_min           0.005 
_exptl_absorpt_coefficient_mu     40.457 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5869 
_exptl_absorpt_correction_T_max   0.7459 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       300(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             5052 
_diffrn_reflns_av_unetI/netI      0.0230 
_diffrn_reflns_av_R_equivalents   0.0297 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          3.188 
_diffrn_reflns_theta_max          29.584 
_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              853 
_reflns_number_gt                 647 
_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        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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)+(0.0230P)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          853 
_refine_ls_number_parameters      46 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0300 
_refine_ls_R_factor_gt            0.0196 
_refine_ls_wR_factor_ref          0.0428 
_refine_ls_wR_factor_gt           0.0411 
_refine_ls_goodness_of_fit_ref    0.999 
_refine_ls_restrained_S_all       0.999 
_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 -0.00258(4) 0.59325(2) 0.16871(3) 0.00466(8) Uani 1 1 d . . . . . 
Mo2 Mo 0.32977(8) 0.12404(4) 0.16668(6) 0.00377(11) Uani 1 1 d . . . . . 
Mo3 Mo 0.16575(11) 0.2500 0.50378(9) 0.00348(14) Uani 1 2 d S T P . . 
Si4 Si 0.1616(3) 0.04571(14) 0.4599(2) 0.0048(3) Uani 1 1 d . . . . . 
Si5 Si 0.0334(4) 0.2500 0.1303(3) 0.0055(5) Uani 1 2 d S T P . . 
Si6 Si 0.3011(4) 0.2500 0.8669(3) 0.0050(5) Uani 1 2 d S T P . . 
  

  
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Lu1     Si6      2.7680(17)                     .     2_564                 yes
 Lu1     Si4      2.9859(19)                     .     3_455                 yes
 Lu1     Si5      2.8773(15)                     .     4_555                 yes
 Lu1     Si4      2.8285(15)                     .     4_556                 yes
 Lu1     Si6      2.8300(19)                     .     4_556                 yes
 Lu1     Lu1       3.3258(4)                     .     5_565                 yes
 Lu1     Si4      2.7500(19)                     .     7_554                 yes
 Lu1     Si4      2.8896(17)                     .     8_555                 yes
 Mo2     Si4      2.5124(17)                     .       .                   yes
 Mo2     Si5        2.556(2)                     .       .                   yes
 Mo2     Si6      2.6216(17)                     .     1_554                 yes
 Mo2     Si4      2.5943(17)                     .     2_554                 yes
 Mo2     Si5      2.5239(19)                     .     3_555                 yes
 Mo2     Si4        2.573(2)                     .     6_555                 yes
 Mo3     Si4      2.6287(18)                     .       .                   yes
 Mo3     Si5        2.713(2)                     .       .                   yes
 Mo3     Si6        2.653(2)                     .       .                   yes
 Mo3     Si6        2.581(3)                     .     3_456                 yes
 Mo3     Si5        2.611(3)                     .     3_555                 yes
 Mo3     Si4      2.6287(18)                     .     8_555                 yes
 Si4     Si4        2.506(3)                     .     5_556                 yes
 Si5     Si6        2.538(3)                     .     1_554                 yes
 
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 Si4     Lu1     Si6       159.67(6)           3_455     .     2_564         yes
 Si5     Lu1     Si6        83.21(5)           4_555     .     2_564         yes
 Si4     Lu1     Si6        83.81(6)           4_556     .     2_564         yes
 Si6     Lu1     Si6        82.48(6)           2_564     .     4_556         yes
 Lu1     Lu1     Si6       148.97(5)           5_565     .     2_564         yes
 Si4     Lu1     Si6        91.04(6)           7_554     .     2_564         yes
 Si4     Lu1     Si6        85.50(5)           8_555     .     2_564         yes
 Si4     Lu1     Si5        98.60(5)           3_455     .     4_555         yes
 Si4     Lu1     Si4        81.96(5)           3_455     .     4_556         yes
 Si4     Lu1     Si6        82.63(5)           3_455     .     4_556         yes
 Lu1     Lu1     Si4        51.32(3)           5_565     .     3_455         yes
 Si4     Lu1     Si4       109.26(5)           3_455     .     7_554         yes
 Si4     Lu1     Si4        96.98(5)           3_455     .     8_555         yes
 Si4     Lu1     Si5       140.13(6)           4_556     .     4_555         yes
 Si5     Lu1     Si6        52.80(6)           4_555     .     4_556         yes
 Lu1     Lu1     Si5        90.11(3)           5_565     .     4_555         yes
 Si4     Lu1     Si5        80.78(6)           7_554     .     4_555         yes
 Si4     Lu1     Si5       161.71(7)           8_555     .     4_555         yes
 Si4     Lu1     Si6        88.18(6)           4_556     .     4_556         yes
 Lu1     Lu1     Si4       118.62(4)           5_565     .     4_556         yes
 Si4     Lu1     Si4       136.99(5)           4_556     .     7_554         yes
 Si4     Lu1     Si4        51.98(5)           4_556     .     8_555         yes
 Lu1     Lu1     Si6       117.02(4)           5_565     .     4_556         yes
 Si4     Lu1     Si6       133.54(5)           7_554     .     4_556         yes
 Si4     Lu1     Si6       139.44(5)           8_555     .     4_556         yes
 Lu1     Lu1     Si4        57.95(4)           5_565     .     7_554         yes
 Lu1     Lu1     Si4        92.20(3)           5_565     .     8_555         yes
 Si4     Lu1     Si4        85.10(5)           7_554     .     8_555         yes
 Si4     Mo2     Si5        89.24(6)             .       .       .           yes
 Si4     Mo2     Si6       147.43(7)             .       .     1_554         yes
 Si4     Mo2     Si4        96.66(6)             .       .     2_554         yes
 Si4     Mo2     Si5        92.82(6)             .       .     3_555         yes
 Si4     Mo2     Si4       119.82(6)             .       .     6_555         yes
 Si5     Mo2     Si6        58.69(7)             .       .     1_554         yes
 Si4     Mo2     Si5       119.36(6)           2_554     .       .           yes
 Si5     Mo2     Si5        93.75(6)             .       .     3_555         yes
 Si4     Mo2     Si5       150.72(6)           6_555     .       .           yes
 Si4     Mo2     Si6        94.86(5)           2_554     .     1_554         yes
 Si5     Mo2     Si6        94.68(5)           3_555     .     1_554         yes
 Si4     Mo2     Si6        92.04(6)           6_555     .     1_554         yes
 Si4     Mo2     Si5       145.54(7)           2_554     .     3_555         yes
 Si4     Mo2     Si4        58.03(6)           2_554     .     6_555         yes
 Si4     Mo2     Si5        88.61(7)           6_555     .     3_555         yes
 Si4     Mo3     Si5        83.57(3)             .       .       .           yes
 Si4     Mo3     Si6        96.40(3)             .       .       .           yes
 Si4     Mo3     Si6        91.70(5)             .       .     3_456         yes
 Si4     Mo3     Si5        88.24(5)             .       .     3_555         yes
 Si4     Mo3     Si4       166.77(5)             .       .     8_555         yes
 Si5     Mo3     Si6       179.09(8)             .       .       .           yes
 Si5     Mo3     Si6        91.23(8)             .       .     3_456         yes
 Si5     Mo3     Si5        88.25(7)             .       .     3_555         yes
 Si4     Mo3     Si5        83.57(3)           8_555     .       .           yes
 Si6     Mo3     Si6        89.68(8)             .       .     3_456         yes
 Si5     Mo3     Si6        90.85(8)           3_555     .       .           yes
 Si4     Mo3     Si6        96.40(3)           8_555     .       .           yes
 Si5     Mo3     Si6       179.48(7)           3_555     .     3_456         yes
 Si4     Mo3     Si6        91.70(5)           8_555     .     3_456         yes
 Si4     Mo3     Si5        88.24(5)           8_555     .     3_555         yes
 Mo2     Si4     Mo3        72.03(5)             .       .       .           yes
 Mo2     Si4     Mo2       139.71(8)             .       .     2_555         yes
 Lu1     Si4     Mo2        70.56(5)           3_555     .       .           yes
 Lu1     Si4     Mo2       143.55(7)           4_546     .       .           yes
 Mo2     Si4     Si4       138.02(8)             .       .     5_556         yes
 Mo2     Si4     Mo2        87.42(5)             .       .     6_455         yes
 Lu1     Si4     Mo2        87.94(6)           7_545     .       .           yes
 Lu1     Si4     Mo2        81.80(4)           8_555     .       .           yes
 Mo2     Si4     Mo3       140.15(6)           2_555     .       .           yes
 Lu1     Si4     Mo3       128.10(7)           3_555     .       .           yes
 Lu1     Si4     Mo3        71.76(4)           4_546     .       .           yes
 Mo3     Si4     Si4       116.54(8)             .       .     5_556         yes
 Mo2     Si4     Mo3        70.20(5)           6_455     .       .           yes
 Lu1     Si4     Mo3        73.26(5)           7_545     .       .           yes
 Lu1     Si4     Mo3       133.95(6)           8_555     .       .           yes
 Lu1     Si4     Mo2        69.40(5)           3_555     .     2_555         yes
 Lu1     Si4     Mo2        72.16(4)           4_546     .     2_555         yes
 Mo2     Si4     Si4        60.57(6)           2_555     .     5_556         yes
 Mo2     Si4     Mo2       121.97(8)           2_555     .     6_455         yes
 Lu1     Si4     Mo2        83.15(5)           7_545     .     2_555         yes
 Lu1     Si4     Mo2        82.74(5)           8_555     .     2_555         yes
 Lu1     Si4     Lu1       132.39(6)           3_555     .     4_546         yes
 Lu1     Si4     Si4       115.35(8)           3_555     .     5_556         yes
 Lu1     Si4     Mo2       140.52(6)           3_555     .     6_455         yes
 Lu1     Si4     Lu1        70.74(5)           3_555     .     7_545         yes
 Lu1     Si4     Lu1        73.23(4)           3_555     .     8_555         yes
 Lu1     Si4     Si4        65.27(5)           4_546     .     5_556         yes
 Lu1     Si4     Mo2        84.34(5)           4_546     .     6_455         yes
 Lu1     Si4     Lu1        77.85(4)           4_546     .     7_545         yes
 Lu1     Si4     Lu1       128.02(7)           4_546     .     8_555         yes
 Mo2     Si4     Si4        61.41(6)           6_455     .     5_556         yes
 Lu1     Si4     Si4       133.97(7)           7_545     .     5_556         yes
 Lu1     Si4     Si4        62.76(5)           8_555     .     5_556         yes
 Lu1     Si4     Mo2       142.80(7)           7_545     .     6_455         yes
 Lu1     Si4     Mo2        71.43(4)           8_555     .     6_455         yes
 Lu1     Si4     Lu1       143.93(7)           7_545     .     8_555         yes
 Mo2     Si5     Mo3        69.98(6)             .       .       .           yes
 Mo2     Si5     Si6        61.95(7)             .       .     1_554         yes
 Mo2     Si5     Mo2       139.54(9)             .       .     3_455         yes
 Mo2     Si5     Mo3       139.06(4)             .       .     3_455         yes
 Lu1     Si5     Mo2        71.71(4)           4_545     .       .           yes
 Lu1     Si5     Mo2       124.29(9)           5_565     .       .           yes
 Mo2     Si5     Mo2        87.55(4)             .       .     6_455         yes
 Mo2     Si5     Mo2        78.08(8)             .       .     8_555         yes
 Mo3     Si5     Si6      116.59(11)             .       .     1_554         yes
 Mo2     Si5     Mo3        69.56(5)           3_455     .       .           yes
 Mo3     Si5     Mo3      129.58(10)             .       .     3_455         yes
 Lu1     Si5     Mo3       134.32(4)           4_545     .       .           yes
 Lu1     Si5     Mo3       134.32(4)           5_565     .       .           yes
 Mo2     Si5     Mo3        69.56(5)           6_455     .       .           yes
 Mo2     Si5     Mo3        69.98(6)           8_555     .       .           yes
 Mo2     Si5     Si6       140.36(4)           3_455     .     1_554         yes
 Mo3     Si5     Si6      113.84(10)           3_455     .     1_554         yes
 Lu1     Si5     Si6        62.65(5)           4_545     .     1_554         yes
 Lu1     Si5     Si6        62.65(5)           5_565     .     1_554         yes
 Mo2     Si5     Si6       140.36(4)           6_455     .     1_554         yes
 Mo2     Si5     Si6        61.95(7)           8_555     .     1_554         yes
 Mo2     Si5     Mo3        72.15(7)           3_455     .     3_455         yes
 Lu1     Si5     Mo2      143.21(11)           4_545     .     3_455         yes
 Lu1     Si5     Mo2        84.98(3)           5_565     .     3_455         yes
 Mo2     Si5     Mo2        79.27(7)           3_455     .     6_455         yes
 Mo2     Si5     Mo2        87.55(4)           3_455     .     8_555         yes
 Lu1     Si5     Mo3        71.42(5)           4_545     .     3_455         yes
 Lu1     Si5     Mo3        71.42(5)           5_565     .     3_455         yes
 Mo2     Si5     Mo3        72.15(7)           6_455     .     3_455         yes
 Mo2     Si5     Mo3       139.06(4)           8_555     .     3_455         yes
 Lu1     Si5     Lu1        88.27(6)           4_545     .     5_565         yes
 Lu1     Si5     Mo2        84.98(3)           4_545     .     6_455         yes
 Lu1     Si5     Mo2       124.29(9)           4_545     .     8_555         yes
 Lu1     Si5     Mo2      143.21(11)           5_565     .     6_455         yes
 Lu1     Si5     Mo2        71.71(4)           5_565     .     8_555         yes
 Mo2     Si5     Mo2       139.54(9)           6_455     .     8_555         yes
 Mo2     Si6     Mo3       139.81(5)           1_556     .       .           yes
 Mo3     Si6     Si5      115.68(11)             .       .     1_556         yes
 Lu1     Si6     Mo3        72.61(5)           2_565     .       .           yes
 Mo3     Si6     Mo3      129.96(10)             .       .     3_556         yes
 Lu1     Si6     Mo3        71.40(5)           4_546     .       .           yes
 Lu1     Si6     Mo3        71.40(5)           5_566     .       .           yes
 Lu1     Si6     Mo3        72.61(5)           7_545     .       .           yes
 Mo2     Si6     Mo3       139.81(5)           8_556     .       .           yes
 Mo2     Si6     Si5        59.36(6)           1_556     .     1_556         yes
 Lu1     Si6     Mo2      142.76(10)           2_565     .     1_556         yes
 Mo2     Si6     Mo3        70.19(6)           1_556     .     3_556         yes
 Lu1     Si6     Mo2        71.59(4)           4_546     .     1_556         yes
 Lu1     Si6     Mo2       123.62(9)           5_566     .     1_556         yes
 Lu1     Si6     Mo2        84.67(3)           7_545     .     1_556         yes
 Mo2     Si6     Mo2        75.78(6)           1_556     .     8_556         yes
 Lu1     Si6     Si5       133.63(4)           2_565     .     1_556         yes
 Mo3     Si6     Si5      114.36(10)           3_556     .     1_556         yes
 Lu1     Si6     Si5        64.56(6)           4_546     .     1_556         yes
 Lu1     Si6     Si5        64.56(6)           5_566     .     1_556         yes
 Lu1     Si6     Si5       133.63(4)           7_545     .     1_556         yes
 Mo2     Si6     Si5        59.36(6)           8_556     .     1_556         yes
 Lu1     Si6     Mo3        73.46(6)           2_565     .     3_556         yes
 Lu1     Si6     Lu1       143.99(8)           2_565     .     4_546         yes
 Lu1     Si6     Lu1        77.53(2)           2_565     .     5_566         yes
 Lu1     Si6     Lu1        92.74(7)           2_565     .     7_545         yes
 Lu1     Si6     Mo2        84.67(3)           2_565     .     8_556         yes
 Lu1     Si6     Mo3       133.46(4)           4_546     .     3_556         yes
 Lu1     Si6     Mo3       133.46(4)           5_566     .     3_556         yes
 Lu1     Si6     Mo3        73.46(6)           7_545     .     3_556         yes
 Mo2     Si6     Mo3        70.19(6)           8_556     .     3_556         yes
 Lu1     Si6     Lu1        90.14(8)           4_546     .     5_566         yes
 Lu1     Si6     Lu1        77.53(2)           4_546     .     7_545         yes
 Lu1     Si6     Mo2       123.62(9)           4_546     .     8_556         yes
 Lu1     Si6     Lu1       143.99(8)           5_566     .     7_545         yes
 Lu1     Si6     Mo2        71.59(4)           5_566     .     8_556         yes
 Lu1     Si6     Mo2      142.76(10)           7_545     .     8_556         yes
  
_refine_diff_density_max    1.345 
_refine_diff_density_min   -1.689 
_refine_diff_density_rms    0.453 
  
_shelxl_version_number 2013-4 
  
  
  
