data_Sc2Mo3Si4
  
_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 
 'Sc2 Mo3 Si4' 
_chemical_formula_weight          490.10 
  
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' 
 'Sc'  'Sc'   0.2519   0.3716 
 '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' 
  
_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                    6.5175(5) 
_cell_length_b                    12.6141(10) 
_cell_length_c                    6.7628(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      555.99(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     300(2) 
_cell_measurement_reflns_used     3423 
_cell_measurement_theta_min       3.23 
_cell_measurement_theta_max       29.60 
  
_exptl_crystal_description        Irregular 
_exptl_crystal_colour             Metallic 
_exptl_crystal_density_meas       None 
_exptl_crystal_density_method     'Not measured' 
_exptl_crystal_density_diffrn     5.855 
_exptl_crystal_F_000              896 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.020 
_exptl_crystal_size_mid           0.015 
_exptl_crystal_size_min           0.006 
_exptl_absorpt_coefficient_mu     9.612 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4825 
_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             4869 
_diffrn_reflns_av_unetI/netI      0.0167 
_diffrn_reflns_av_R_equivalents   0.0216 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          3.230 
_diffrn_reflns_theta_max          29.965 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.983 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    0.983 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.983 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              823 
_reflns_number_gt                 781 
_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)+(0.0278P)²+3.2822P] 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      SHELXL 
_refine_ls_extinction_coef        0.0033(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          823 
_refine_ls_number_parameters      47 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0217 
_refine_ls_R_factor_gt            0.0204 
_refine_ls_wR_factor_ref          0.0581 
_refine_ls_wR_factor_gt           0.0572 
_refine_ls_goodness_of_fit_ref    1.172 
_refine_ls_restrained_S_all       1.172 
_refine_ls_shift/su_max           0.001 
_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 
Sc1 Sc -0.00476(9) 0.59174(5) 0.17084(9) 0.00250(15) Uani 1 1 d . . . . . 

Mo1 Mo 0.32866(4) 0.12381(2) 0.16560(4) 0.00484(12) Uani 1 1 d . . . . . 
Mo2 Mo 0.16452(6) 0.2500 0.50552(6) 0.00419(13) Uani 1 2 d S T P . . 
Si4 Si 0.16623(14) 0.04415(8) 0.46254(15) 0.0062(2) Uani 1 1 d . . . . . 
Si5 Si 0.0314(2) 0.2500 0.1223(2) 0.0064(3) Uani 1 2 d S T P . . 
Si6 Si 0.2997(2) 0.2500 0.8588(2) 0.0060(3) 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
 Mo1     Si4      2.4826(10)                     .       .                   yes
 Mo1     Si5      2.5245(11)                     .       .                   yes
 Mo1     Si6      2.6219(11)                     .     1_554                 yes
 Mo1     Si4      2.5250(11)                     .     2_554                 yes
 Mo1     Si5      2.5174(11)                     .     3_555                 yes
 Mo1     Si4      2.5693(10)                     .     6_555                 yes
 Mo2     Si4      2.6129(10)                     .       .                   yes
 Mo2     Si5      2.7330(14)                     .       .                   yes
 Mo2     Si6      2.5464(14)                     .       .                   yes
 Mo2     Si6      2.5486(14)                     .     3_456                 yes
 Mo2     Si5      2.5426(14)                     .     3_555                 yes
 Mo2     Si4      2.6129(10)                     .     8_555                 yes
 Sc1     Si6      2.7179(11)                     .     2_564                 yes
 Sc1     Si4      2.8896(12)                     .     3_455                 yes
 Sc1     Si5      2.8188(12)                     .     4_555                 yes
 Sc1     Si4      2.7596(12)                     .     4_556                 yes
 Sc1     Si6      2.7786(11)                     .     4_556                 yes
 Sc1     Si4      2.6857(11)                     .     7_554                 yes
 Sc1     Si4      2.8411(12)                     .     8_555                 yes
 Si4     Si4      2.4885(13)                     .     5_556                 yes
 Si5     Si6      2.4967(19)                     .     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     Mo1     Si5        91.25(4)             .       .       .           yes
 Si4     Mo1     Si6       148.78(4)             .       .     1_554         yes
 Si4     Mo1     Si4        96.08(3)             .       .     2_554         yes
 Si4     Mo1     Si5        91.08(4)             .       .     3_555         yes
 Si4     Mo1     Si4       118.67(3)             .       .     6_555         yes
 Si5     Mo1     Si6        58.01(4)             .       .     1_554         yes
 Si4     Mo1     Si5       118.43(3)           2_554     .       .           yes
 Si5     Mo1     Si5        94.03(3)             .       .     3_555         yes
 Si4     Mo1     Si5       149.84(4)           6_555     .       .           yes
 Si4     Mo1     Si6        94.59(3)           2_554     .     1_554         yes
 Si5     Mo1     Si6        96.02(3)           3_555     .     1_554         yes
 Si4     Mo1     Si6        91.84(4)           6_555     .     1_554         yes
 Si4     Mo1     Si5       146.46(3)           2_554     .     3_555         yes
 Si4     Mo1     Si4        58.47(3)           2_554     .     6_555         yes
 Si4     Mo1     Si5        89.43(4)           6_555     .     3_555         yes
 Si4     Mo2     Si5        84.02(2)             .       .       .           yes
 Si4     Mo2     Si6        95.91(2)             .       .       .           yes
 Si4     Mo2     Si6        92.52(2)             .       .     3_456         yes
 Si4     Mo2     Si5        87.60(2)             .       .     3_555         yes
 Si4     Mo2     Si4       167.22(4)             .       .     8_555         yes
 Si5     Mo2     Si6       178.27(4)             .       .       .           yes
 Si5     Mo2     Si6        92.59(4)             .       .     3_456         yes
 Si5     Mo2     Si5        88.63(4)             .       .     3_555         yes
 Si4     Mo2     Si5        84.02(2)           8_555     .       .           yes
 Si6     Mo2     Si6        89.14(4)             .       .     3_456         yes
 Si5     Mo2     Si6        89.63(4)           3_555     .       .           yes
 Si4     Mo2     Si6        95.91(2)           8_555     .       .           yes
 Si5     Mo2     Si6       178.77(5)           3_555     .     3_456         yes
 Si4     Mo2     Si6        92.52(2)           8_555     .     3_456         yes
 Si4     Mo2     Si5        87.60(2)           8_555     .     3_555         yes
 Si4     Sc1     Si6       161.19(4)           3_455     .     2_564         yes
 Si5     Sc1     Si6        80.74(4)           4_555     .     2_564         yes
 Si4     Sc1     Si6        85.82(4)           4_556     .     2_564         yes
 Si6     Sc1     Si6        81.15(3)           2_564     .     4_556         yes
 Si4     Sc1     Si6        90.32(4)           7_554     .     2_564         yes
 Si4     Sc1     Si6        85.73(3)           8_555     .     2_564         yes
 Si4     Sc1     Si5        98.91(4)           3_455     .     4_555         yes
 Si4     Sc1     Si4        82.44(3)           3_455     .     4_556         yes
 Si4     Sc1     Si6        83.70(3)           3_455     .     4_556         yes
 Si4     Sc1     Si4       108.26(4)           3_455     .     7_554         yes
 Si4     Sc1     Si4        98.62(3)           3_455     .     8_555         yes
 Si4     Sc1     Si5       139.68(4)           4_556     .     4_555         yes
 Si5     Sc1     Si6        52.97(4)           4_555     .     4_556         yes
 Si4     Sc1     Si5        80.79(4)           7_554     .     4_555         yes
 Si4     Sc1     Si5       160.02(4)           8_555     .     4_555         yes
 Si4     Sc1     Si6        87.55(4)           4_556     .     4_556         yes
 Si4     Sc1     Si4       137.39(4)           4_556     .     7_554         yes
 Si4     Sc1     Si4        52.73(3)           4_556     .     8_555         yes
 Si4     Sc1     Si6       133.72(4)           7_554     .     4_556         yes
 Si4     Sc1     Si6       139.02(4)           8_555     .     4_556         yes
 Si4     Sc1     Si4        84.67(3)           7_554     .     8_555         yes
 Mo1     Si4     Mo2        71.91(3)             .       .       .           yes
 Mo1     Si4     Mo1       140.71(4)             .       .     2_555         yes
 Mo1     Si4     Sc1        70.80(3)             .       .     3_555         yes
 Mo1     Si4     Sc1       143.26(4)             .       .     4_546         yes
 Mo1     Si4     Si4       135.82(5)             .       .     5_556         yes
 Mo1     Si4     Mo1        86.22(3)             .       .     6_455         yes
 Mo1     Si4     Sc1        89.05(3)             .       .     7_545         yes
 Mo1     Si4     Sc1        81.36(3)             .       .     8_555         yes
 Mo1     Si4     Mo2       140.66(4)           2_555     .       .           yes
 Mo2     Si4     Sc1       128.86(4)             .       .     3_555         yes
 Mo2     Si4     Sc1        71.47(3)             .       .     4_546         yes
 Mo2     Si4     Si4       114.74(4)             .       .     5_556         yes
 Mo1     Si4     Mo2        69.22(3)           6_455     .       .           yes
 Mo2     Si4     Sc1        73.92(3)             .       .     7_545         yes
 Mo2     Si4     Sc1       132.47(4)             .       .     8_555         yes
 Mo1     Si4     Sc1        70.26(3)           2_555     .     3_555         yes
 Mo1     Si4     Sc1        72.48(3)           2_555     .     4_546         yes
 Mo1     Si4     Si4        61.65(3)           2_555     .     5_556         yes
 Mo1     Si4     Mo1       121.53(4)           2_555     .     6_455         yes
 Mo1     Si4     Sc1        83.77(3)           2_555     .     7_545         yes
 Mo1     Si4     Sc1        82.91(3)           2_555     .     8_555         yes
 Sc1     Si4     Sc1       133.83(4)           3_555     .     4_546         yes
 Sc1     Si4     Si4       116.37(4)           3_555     .     5_556         yes
 Mo1     Si4     Sc1       139.66(4)           6_455     .     3_555         yes
 Sc1     Si4     Sc1        71.74(3)           3_555     .     7_545         yes
 Sc1     Si4     Sc1        73.53(3)           3_555     .     8_555         yes
 Sc1     Si4     Si4        65.32(3)           4_546     .     5_556         yes
 Mo1     Si4     Sc1        83.77(3)           6_455     .     4_546         yes
 Sc1     Si4     Sc1        78.08(3)           4_546     .     7_545         yes
 Sc1     Si4     Sc1       127.27(4)           4_546     .     8_555         yes
 Mo1     Si4     Si4        59.87(3)           6_455     .     5_556         yes
 Sc1     Si4     Si4       135.12(5)           7_545     .     5_556         yes
 Sc1     Si4     Si4        61.95(3)           8_555     .     5_556         yes
 Mo1     Si4     Sc1       142.47(4)           6_455     .     7_545         yes
 Mo1     Si4     Sc1        70.48(3)           6_455     .     8_555         yes
 Sc1     Si4     Sc1       145.22(4)           7_545     .     8_555         yes
 Mo1     Si5     Mo2        69.29(3)             .       .       .           yes
 Mo1     Si5     Si6        62.95(4)             .       .     1_554         yes
 Mo1     Si5     Mo1       137.34(6)             .       .     3_455         yes
 Mo1     Si5     Mo2       139.57(2)             .       .     3_455         yes
 Mo1     Si5     Sc1        71.48(2)             .       .     4_545         yes
 Mo1     Si5     Sc1       125.13(5)             .       .     5_565         yes
 Mo1     Si5     Mo1        86.45(2)             .       .     6_455         yes
 Mo1     Si5     Mo1        78.18(4)             .       .     8_555         yes
 Mo2     Si5     Si6       117.03(6)             .       .     1_554         yes
 Mo1     Si5     Mo2        68.06(3)           3_455     .       .           yes
 Mo2     Si5     Mo2       128.39(5)             .       .     3_455         yes
 Mo2     Si5     Sc1       133.35(3)             .       .     4_545         yes
 Mo2     Si5     Sc1       133.35(3)             .       .     5_565         yes
 Mo1     Si5     Mo2        68.06(3)           6_455     .       .           yes
 Mo1     Si5     Mo2        69.29(3)           8_555     .       .           yes
 Mo1     Si5     Si6       140.74(2)           3_455     .     1_554         yes
 Mo2     Si5     Si6       114.58(6)           3_455     .     1_554         yes
 Sc1     Si5     Si6        62.69(3)           4_545     .     1_554         yes
 Sc1     Si5     Si6        62.69(3)           5_565     .     1_554         yes
 Mo1     Si5     Si6       140.74(2)           6_455     .     1_554         yes
 Mo1     Si5     Si6        62.95(4)           8_555     .     1_554         yes
 Mo1     Si5     Mo2        72.55(3)           3_455     .     3_455         yes
 Mo1     Si5     Sc1       144.71(5)           3_455     .     4_545         yes
 Mo1     Si5     Sc1        85.45(2)           3_455     .     5_565         yes
 Mo1     Si5     Mo1        78.44(4)           3_455     .     6_455         yes
 Mo1     Si5     Mo1        86.45(2)           3_455     .     8_555         yes
 Mo2     Si5     Sc1        72.72(3)           3_455     .     4_545         yes
 Mo2     Si5     Sc1        72.72(3)           3_455     .     5_565         yes
 Mo1     Si5     Mo2        72.55(3)           6_455     .     3_455         yes
 Mo1     Si5     Mo2       139.57(2)           8_555     .     3_455         yes
 Sc1     Si5     Sc1        90.18(4)           4_545     .     5_565         yes
 Mo1     Si5     Sc1        85.45(2)           6_455     .     4_545         yes
 Mo1     Si5     Sc1       125.13(5)           8_555     .     4_545         yes
 Mo1     Si5     Sc1       144.71(5)           6_455     .     5_565         yes
 Mo1     Si5     Sc1        71.48(2)           8_555     .     5_565         yes
 Mo1     Si5     Mo1       137.34(6)           6_455     .     8_555         yes
 Mo1     Si6     Mo2       140.12(3)           1_556     .       .           yes
 Mo2     Si6     Si5       115.30(6)             .       .     1_556         yes
 Mo2     Si6     Sc1        74.42(3)             .       .     2_565         yes
 Mo2     Si6     Mo2       131.34(6)             .       .     3_556         yes
 Mo2     Si6     Sc1        72.12(3)             .       .     4_546         yes
 Mo2     Si6     Sc1        72.12(3)             .       .     5_566         yes
 Mo2     Si6     Sc1        74.42(3)             .       .     7_545         yes
 Mo1     Si6     Mo2       140.12(3)           8_556     .       .           yes
 Mo1     Si6     Si5        59.04(4)           1_556     .     1_556         yes
 Mo1     Si6     Sc1       141.32(5)           1_556     .     2_565         yes
 Mo1     Si6     Mo2        69.39(3)           1_556     .     3_556         yes
 Mo1     Si6     Sc1        70.77(2)           1_556     .     4_546         yes
 Mo1     Si6     Sc1       122.89(5)           1_556     .     5_566         yes
 Mo1     Si6     Sc1        83.62(2)           1_556     .     7_545         yes
 Mo1     Si6     Mo1        74.76(4)           1_556     .     8_556         yes
 Sc1     Si6     Si5       132.70(2)           2_565     .     1_556         yes
 Mo2     Si6     Si5       113.36(6)           3_556     .     1_556         yes
 Sc1     Si6     Si5        64.34(3)           4_546     .     1_556         yes
 Sc1     Si6     Si5        64.34(3)           5_566     .     1_556         yes
 Sc1     Si6     Si5       132.70(2)           7_545     .     1_556         yes
 Mo1     Si6     Si5        59.04(4)           8_556     .     1_556         yes
 Mo2     Si6     Sc1        73.12(3)           3_556     .     2_565         yes
 Sc1     Si6     Sc1       146.53(6)           2_565     .     4_546         yes
 Sc1     Si6     Sc1        77.22(2)           2_565     .     5_566         yes
 Sc1     Si6     Sc1        94.53(4)           2_565     .     7_545         yes
 Mo1     Si6     Sc1        83.62(2)           8_556     .     2_565         yes
 Mo2     Si6     Sc1       132.18(3)           3_556     .     4_546         yes
 Mo2     Si6     Sc1       132.18(3)           3_556     .     5_566         yes
 Mo2     Si6     Sc1        73.12(3)           3_556     .     7_545         yes
 Mo1     Si6     Mo2        69.39(3)           8_556     .     3_556         yes
 Sc1     Si6     Sc1        91.86(4)           4_546     .     5_566         yes
 Sc1     Si6     Sc1        77.22(2)           4_546     .     7_545         yes
 Mo1     Si6     Sc1       122.89(5)           8_556     .     4_546         yes
 Sc1     Si6     Sc1       146.53(6)           5_566     .     7_545         yes
 Mo1     Si6     Sc1        70.77(2)           8_556     .     5_566         yes
 Mo1     Si6     Sc1       141.32(5)           8_556     .     7_545         yes
 
_refine_diff_density_max    1.622 
_refine_diff_density_min   -0.879 
_refine_diff_density_rms    0.227 
  
_shelxl_version_number 2013-4 
  
  
  
