# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1814645'
_audit_update_record             
;
2018-01-04 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba K Lu Mo3 O12'
_chemical_formula_weight         831.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.346(2)
_cell_length_b                   12.1461(9)
_cell_length_c                   5.2406(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.236(7)
_cell_angle_gamma                90.00
_cell_volume                     1065.32(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1524
_cell_measurement_theta_min      3.3547
_cell_measurement_theta_max      27.4740

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1471
_exptl_absorpt_coefficient_mu    16.705
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8387
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3978
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1214
_reflns_number_gt                1175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0231P)²+9.2679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00203(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1214
_refine_ls_number_parameters     86
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.0000 0.11529(2) 0.7500 0.00733(12) Uani 1 2 d S . .
Ba1 Ba 0.16413(3) 0.37451(4) -0.07521(9) 0.00997(13) Uani 0.46 1 d P . .
K1 K 0.16413(3) 0.37451(4) -0.07521(9) 0.00997(13) Uani 0.54 1 d P . .
Mo1 Mo 0.15494(3) 0.10695(3) 1.39774(8) 0.00784(13) Uani 1 1 d . . .
Mo2 Mo 0.0000 0.34480(5) 0.2500 0.00858(15) Uani 1 2 d S . .
O1 O 0.0791(2) 0.4292(3) 0.4205(7) 0.0187(7) Uani 1 1 d . . .
O2 O -0.03929(19) 0.2648(3) 0.4737(7) 0.0141(7) Uani 1 1 d . . .
O3 O 0.07416(18) 0.0371(3) 1.1422(6) 0.0110(7) Uani 1 1 d . . .
O4 O 0.20574(19) 0.1976(3) 1.2466(7) 0.0150(7) Uani 1 1 d . . .
O5 O 0.22780(19) 0.0284(3) 1.6191(7) 0.0158(7) Uani 1 1 d . . .
O6 O 0.10877(18) 0.1845(3) 0.6048(6) 0.0134(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Lu1 0.00791(16) 0.00750(17) 0.00682(17) 0.000 0.00235(11) 0.000
Ba1 0.0081(2) 0.0094(2) 0.0127(3) 0.00159(16) 0.00309(19) -0.00113(15)
K1 0.0081(2) 0.0094(2) 0.0127(3) 0.00159(16) 0.00309(19) -0.00113(15)
Mo1 0.0069(2) 0.0094(2) 0.0067(2) -0.00066(13) 0.00094(15) 0.00068(13)
Mo2 0.0095(3) 0.0092(3) 0.0083(3) 0.000 0.0044(2) 0.000
O1 0.0223(18) 0.0149(19) 0.0180(18) -0.0019(15) 0.0038(14) -0.0052(14)
O2 0.0130(15) 0.0165(18) 0.0150(16) 0.0036(14) 0.0078(13) 0.0019(13)
O3 0.0108(15) 0.0110(17) 0.0106(15) 0.0023(13) 0.0017(12) -0.0018(12)
O4 0.0135(15) 0.0149(18) 0.0166(17) -0.0018(14) 0.0036(14) -0.0002(13)
O5 0.0167(16) 0.0181(18) 0.0129(16) 0.0005(14) 0.0047(13) 0.0072(13)
O6 0.0118(15) 0.0121(16) 0.0173(17) -0.0012(14) 0.0055(13) 0.0001(12)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O2 2.311(3) 2_556 ?
Lu1 O2 2.311(3) . ?
Lu1 O3 2.322(3) 2_556 ?
Lu1 O3 2.322(3) . ?
Lu1 O6 2.367(3) . ?
Lu1 O6 2.367(3) 2_556 ?
Lu1 O3 2.404(3) 6 ?
Lu1 O3 2.404(3) 5_557 ?
Lu1 Mo1 3.6399(5) 1_554 ?
Lu1 Mo1 3.6399(5) 2_557 ?
Lu1 Lu1 3.8353(4) 5_556 ?
Lu1 Lu1 3.8353(4) 5_557 ?
Mo1 O4 1.727(3) . ?
Mo1 O5 1.756(3) . ?
Mo1 O6 1.779(3) 1_556 ?
Mo1 O3 1.868(3) . ?
Mo1 Lu1 3.6399(5) 1_556 ?
Mo2 O1 1.757(3) . ?
Mo2 O1 1.757(3) 2 ?
Mo2 O2 1.789(3) 2 ?
Mo2 O2 1.789(3) . ?
O3 Lu1 2.404(3) 5_557 ?
O6 Mo1 1.779(3) 1_554 ?

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
_geom_angle_publ_flag
O2 Lu1 O2 76.40(17) 2_556 . ?
O2 Lu1 O3 151.59(12) 2_556 2_556 ?
O2 Lu1 O3 76.31(12) . 2_556 ?
O2 Lu1 O3 76.31(12) 2_556 . ?
O2 Lu1 O3 151.59(12) . . ?
O3 Lu1 O3 131.72(16) 2_556 . ?
O2 Lu1 O6 78.08(11) 2_556 . ?
O2 Lu1 O6 69.39(11) . . ?
O3 Lu1 O6 99.42(11) 2_556 . ?
O3 Lu1 O6 97.29(11) . . ?
O2 Lu1 O6 69.39(11) 2_556 2_556 ?
O2 Lu1 O6 78.08(11) . 2_556 ?
O3 Lu1 O6 97.29(11) 2_556 2_556 ?
O3 Lu1 O6 99.42(11) . 2_556 ?
O6 Lu1 O6 138.37(16) . 2_556 ?
O2 Lu1 O3 131.62(11) 2_556 6 ?
O2 Lu1 O3 123.07(11) . 6 ?
O3 Lu1 O3 71.54(12) 2_556 6 ?
O3 Lu1 O3 71.76(7) . 6 ?
O6 Lu1 O3 71.16(11) . 6 ?
O6 Lu1 O3 150.46(11) 2_556 6 ?
O2 Lu1 O3 123.07(11) 2_556 5_557 ?
O2 Lu1 O3 131.62(11) . 5_557 ?
O3 Lu1 O3 71.76(7) 2_556 5_557 ?
O3 Lu1 O3 71.54(12) . 5_557 ?
O6 Lu1 O3 150.46(11) . 5_557 ?
O6 Lu1 O3 71.16(11) 2_556 5_557 ?
O3 Lu1 O3 79.33(15) 6 5_557 ?
O2 Lu1 Mo1 101.78(8) 2_556 1_554 ?
O2 Lu1 Mo1 80.77(8) . 1_554 ?
O3 Lu1 Mo1 81.42(8) 2_556 1_554 ?
O3 Lu1 Mo1 97.26(8) . 1_554 ?
O6 Lu1 Mo1 24.42(8) . 1_554 ?
O6 Lu1 Mo1 158.48(8) 2_556 1_554 ?
O3 Lu1 Mo1 49.27(8) 6 1_554 ?
O3 Lu1 Mo1 127.56(8) 5_557 1_554 ?
O2 Lu1 Mo1 80.77(8) 2_556 2_557 ?
O2 Lu1 Mo1 101.78(8) . 2_557 ?
O3 Lu1 Mo1 97.26(8) 2_556 2_557 ?
O3 Lu1 Mo1 81.42(8) . 2_557 ?
O6 Lu1 Mo1 158.48(8) . 2_557 ?
O6 Lu1 Mo1 24.42(8) 2_556 2_557 ?
O3 Lu1 Mo1 127.56(8) 6 2_557 ?
O3 Lu1 Mo1 49.27(8) 5_557 2_557 ?
Mo1 Lu1 Mo1 176.812(15) 1_554 2_557 ?
O2 Lu1 Lu1 161.62(8) 2_556 5_556 ?
O2 Lu1 Lu1 101.46(8) . 5_556 ?
O3 Lu1 Lu1 36.49(8) 2_556 5_556 ?
O3 Lu1 Lu1 101.93(8) . 5_556 ?
O6 Lu1 Lu1 84.07(8) . 5_556 ?
O6 Lu1 Lu1 128.48(8) 2_556 5_556 ?
O3 Lu1 Lu1 35.05(7) 6 5_556 ?
O3 Lu1 Lu1 72.21(8) 5_557 5_556 ?
Mo1 Lu1 Lu1 60.040(8) 1_554 5_556 ?
Mo1 Lu1 Lu1 117.307(10) 2_557 5_556 ?
O2 Lu1 Lu1 101.46(8) 2_556 5_557 ?
O2 Lu1 Lu1 161.62(8) . 5_557 ?
O3 Lu1 Lu1 101.93(8) 2_556 5_557 ?
O3 Lu1 Lu1 36.49(8) . 5_557 ?
O6 Lu1 Lu1 128.48(8) . 5_557 ?
O6 Lu1 Lu1 84.07(8) 2_556 5_557 ?
O3 Lu1 Lu1 72.21(8) 6 5_557 ?
O3 Lu1 Lu1 35.05(7) 5_557 5_557 ?
Mo1 Lu1 Lu1 117.307(10) 1_554 5_557 ?
Mo1 Lu1 Lu1 60.040(8) 2_557 5_557 ?
Lu1 Lu1 Lu1 86.190(13) 5_556 5_557 ?
O4 Mo1 O5 106.49(16) . . ?
O4 Mo1 O6 107.92(15) . 1_556 ?
O5 Mo1 O6 104.24(15) . 1_556 ?
O4 Mo1 O3 109.74(15) . . ?
O5 Mo1 O3 120.07(15) . . ?
O6 Mo1 O3 107.75(14) 1_556 . ?
O4 Mo1 Lu1 138.46(11) . 1_556 ?
O5 Mo1 Lu1 100.33(11) . 1_556 ?
O6 Mo1 Lu1 33.38(10) 1_556 1_556 ?
O3 Mo1 Lu1 82.04(10) . 1_556 ?
O1 Mo2 O1 108.6(2) . 2 ?
O1 Mo2 O2 105.63(16) . 2 ?
O1 Mo2 O2 111.37(16) 2 2 ?
O1 Mo2 O2 111.37(16) . . ?
O1 Mo2 O2 105.63(16) 2 . ?
O2 Mo2 O2 114.2(2) 2 . ?
Mo2 O2 Lu1 137.45(16) . . ?
Mo1 O3 Lu1 125.83(16) . . ?
Mo1 O3 Lu1 121.87(15) . 5_557 ?
Lu1 O3 Lu1 108.46(12) . 5_557 ?
Mo1 O6 Lu1 122.19(16) 1_554 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.245
