# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1937496'
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li Mo O6 P'
_chemical_formula_weight         229.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   6.3441(3)
_cell_length_b                   7.5949(3)
_cell_length_c                   9.3430(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.546(4)
_cell_angle_gamma                90.00
_cell_volume                     448.76(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3541
_cell_measurement_theta_min      4.3800
_cell_measurement_theta_max      29.8210

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6203
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1019
_reflns_number_gt                972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0222P)²+0.9895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   no
_refine_ls_hydrogen_treatment    no
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0085(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1019
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Li1 Li 0.5471(13) 0.1787(10) 0.4597(7) 0.0385(17) Uani 1 1 d . . .
Mo1 Mo 0.26222(3) -0.03263(3) 0.19526(2) 0.00675(11) Uani 1 1 d . . .
P1 P 0.75491(10) 0.04746(9) 0.16442(7) 0.00613(15) Uani 1 1 d . . .
O1 O 0.5710(3) -0.0861(3) 0.1579(2) 0.0092(4) Uani 1 1 d . . .
O2 O 0.9587(3) -0.0619(3) 0.1998(2) 0.0109(4) Uani 1 1 d . . .
O3 O 0.7651(3) 0.1408(3) 0.01995(19) 0.0097(4) Uani 1 1 d . . .
O4 O 0.3350(3) -0.0001(3) 0.3752(2) 0.0129(4) Uani 1 1 d . . .
O5 O 0.2686(3) 0.1714(3) 0.1252(2) 0.0145(4) Uani 1 1 d . . .
O6 O 0.7273(3) 0.1821(3) 0.2826(2) 0.0098(4) 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
Li1 0.055(4) 0.036(4) 0.022(3) 0.004(3) -0.007(3) -0.029(3)
Mo1 0.00562(14) 0.00773(15) 0.00688(15) -0.00030(7) 0.00035(8) -0.00011(8)
P1 0.0048(3) 0.0074(3) 0.0063(3) -0.0005(2) 0.0005(2) -0.0002(2)
O1 0.0060(8) 0.0091(9) 0.0125(9) -0.0013(7) 0.0009(7) -0.0007(7)
O2 0.0068(9) 0.0120(9) 0.0139(9) 0.0010(7) 0.0010(7) 0.0012(7)
O3 0.0129(9) 0.0098(9) 0.0066(9) 0.0003(7) 0.0019(7) -0.0002(7)
O4 0.0131(10) 0.0155(10) 0.0101(9) -0.0013(8) 0.0004(8) -0.0024(8)
O5 0.0186(10) 0.0102(9) 0.0145(10) 0.0013(8) 0.0006(8) 0.0010(8)
O6 0.0121(9) 0.0095(9) 0.0082(9) -0.0017(7) 0.0023(7) -0.0002(7)

_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
Li1 O3 1.996(7) 4_566 ?
Li1 O4 2.143(7) 3_656 ?
Li1 O1 2.198(8) 2_655 ?
Li1 Li1 2.892(13) 3_656 ?
Li1 Mo1 2.940(6) 2_655 ?
Li1 P1 3.053(6) 4_566 ?
Mo1 O5 1.684(2) . ?
Mo1 O4 1.726(2) . ?
Mo1 O2 1.9422(19) 1_455 ?
Mo1 O1 2.0573(18) . ?
Mo1 O3 2.1662(18) 3_655 ?
Mo1 O6 2.177(2) 2_645 ?
Mo1 Li1 2.940(6) 2_645 ?
Mo1 Li1 3.353(6) . ?
P1 O6 1.525(2) . ?
P1 O3 1.5305(19) . ?
P1 O1 1.544(2) . ?
P1 O2 1.550(2) . ?
P1 Li1 3.053(6) 4_565 ?
O1 Li1 2.198(8) 2_645 ?
O2 Mo1 1.9422(19) 1_655 ?
O3 Li1 1.996(7) 4_565 ?
O3 Mo1 2.1662(18) 3_655 ?
O4 Li1 2.027(7) . ?
O4 Li1 2.143(7) 3_656 ?
O6 Li1 2.084(8) . ?
O6 Mo1 2.177(2) 2_655 ?

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
O5 Mo1 O4 103.54(10) . . ?
O5 Mo1 O2 99.69(9) . 1_455 ?
O4 Mo1 O2 100.63(9) . 1_455 ?
O5 Mo1 O1 93.62(9) . . ?
O4 Mo1 O1 90.49(9) . . ?
O2 Mo1 O1 160.07(8) 1_455 . ?
O5 Mo1 O3 89.47(9) . 3_655 ?
O4 Mo1 O3 162.59(9) . 3_655 ?
O2 Mo1 O3 88.30(8) 1_455 3_655 ?
O1 Mo1 O3 76.99(7) . 3_655 ?
O5 Mo1 O6 162.03(9) . 2_645 ?
O4 Mo1 O6 92.66(9) . 2_645 ?
O2 Mo1 O6 84.66(8) 1_455 2_645 ?
O1 Mo1 O6 78.30(7) . 2_645 ?
O3 Mo1 O6 73.15(7) 3_655 2_645 ?
O5 Mo1 Li1 118.11(17) . 2_645 ?
O4 Mo1 Li1 119.86(14) . 2_645 ?
O2 Mo1 Li1 111.88(18) 1_455 2_645 ?
O1 Mo1 Li1 48.30(17) . 2_645 ?
O3 Mo1 Li1 42.76(13) 3_655 2_645 ?
O6 Mo1 Li1 45.08(17) 2_645 2_645 ?
O5 Mo1 Li1 79.50(14) . . ?
O4 Mo1 Li1 29.11(13) . . ?
O2 Mo1 Li1 121.08(15) 1_455 . ?
O1 Mo1 Li1 75.79(16) . . ?
O3 Mo1 Li1 149.81(14) 3_655 . ?
O6 Mo1 Li1 113.32(14) 2_645 . ?
Li1 Mo1 Li1 120.08(10) 2_645 . ?
O6 P1 O3 110.09(11) . . ?
O6 P1 O1 109.83(11) . . ?
O3 P1 O1 110.74(11) . . ?
O6 P1 O2 110.28(11) . . ?
O3 P1 O2 110.08(11) . . ?
O1 P1 O2 105.74(11) . . ?
O6 P1 Li1 85.89(14) . 4_565 ?
O3 P1 Li1 34.75(16) . 4_565 ?
O1 P1 Li1 97.78(18) . 4_565 ?
O2 P1 Li1 144.09(17) . 4_565 ?
P1 O1 Mo1 126.20(12) . . ?
P1 O1 Li1 141.3(2) . 2_645 ?
Mo1 O1 Li1 87.3(2) . 2_645 ?
P1 O2 Mo1 138.21(13) . 1_655 ?
P1 O3 Li1 119.3(2) . 4_565 ?
P1 O3 Mo1 129.58(12) . 3_655 ?
Li1 O3 Mo1 89.8(2) 4_565 3_655 ?
Mo1 O4 Li1 126.4(2) . . ?
Mo1 O4 Li1 131.4(2) . 3_656 ?
Li1 O4 Li1 87.8(3) . 3_656 ?
P1 O6 Li1 131.9(2) . . ?
P1 O6 Mo1 137.00(12) . 2_655 ?
Li1 O6 Mo1 87.2(2) . 2_655 ?
O3 Li1 O4 173.4(4) 4_566 . ?
O3 Li1 O6 78.7(3) 4_566 . ?
O4 Li1 O6 95.0(3) . . ?
O3 Li1 O4 92.2(3) 4_566 3_656 ?
O4 Li1 O4 92.2(3) . 3_656 ?
O6 Li1 O4 113.4(4) . 3_656 ?
O3 Li1 O1 77.5(2) 4_566 2_655 ?
O4 Li1 O1 99.2(3) . 2_655 ?
O6 Li1 O1 77.3(2) . 2_655 ?
O4 Li1 O1 163.7(4) 3_656 2_655 ?
O3 Li1 Li1 136.4(5) 4_566 3_656 ?
O4 Li1 Li1 47.78(19) . 3_656 ?
O6 Li1 Li1 110.8(5) . 3_656 ?
O4 Li1 Li1 44.5(2) 3_656 3_656 ?
O1 Li1 Li1 145.5(4) 2_655 3_656 ?
O3 Li1 Mo1 47.46(15) 4_566 2_655 ?
O4 Li1 Mo1 126.4(3) . 2_655 ?
O6 Li1 Mo1 47.70(14) . 2_655 ?
O4 Li1 Mo1 133.8(3) 3_656 2_655 ?
O1 Li1 Mo1 44.35(13) 2_655 2_655 ?
Li1 Li1 Mo1 158.4(5) 3_656 2_655 ?
O3 Li1 P1 25.92(11) 4_566 4_566 ?
O4 Li1 P1 160.2(4) . 4_566 ?
O6 Li1 P1 104.6(2) . 4_566 ?
O4 Li1 P1 82.6(2) 3_656 4_566 ?
O1 Li1 P1 82.7(2) 2_655 4_566 ?
Li1 Li1 P1 124.4(3) 3_656 4_566 ?
Mo1 Li1 P1 68.07(14) 2_655 4_566 ?
O3 Li1 Mo1 149.0(3) 4_566 . ?
O4 Li1 Mo1 24.47(11) . . ?
O6 Li1 Mo1 73.64(19) . . ?
O4 Li1 Mo1 111.3(3) 3_656 . ?
O1 Li1 Mo1 82.99(19) 2_655 . ?
Li1 Li1 Mo1 68.4(2) 3_656 . ?
Mo1 Li1 Mo1 102.28(18) 2_655 . ?
P1 Li1 Mo1 165.6(3) 4_566 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 P1 O1 Mo1 35.11(17) . . . . ?
O3 P1 O1 Mo1 -86.68(15) . . . . ?
O2 P1 O1 Mo1 154.09(13) . . . . ?
Li1 P1 O1 Mo1 -53.30(18) 4_565 . . . ?
O6 P1 O1 Li1 -179.6(3) . . . 2_645 ?
O3 P1 O1 Li1 58.6(3) . . . 2_645 ?
O2 P1 O1 Li1 -60.6(3) . . . 2_645 ?
Li1 P1 O1 Li1 92.0(3) 4_565 . . 2_645 ?
O5 Mo1 O1 P1 33.96(15) . . . . ?
O4 Mo1 O1 P1 -69.64(15) . . . . ?
O2 Mo1 O1 P1 165.95(18) 1_455 . . . ?
O3 Mo1 O1 P1 122.58(15) 3_655 . . . ?
O6 Mo1 O1 P1 -162.25(15) 2_645 . . . ?
Li1 Mo1 O1 P1 159.1(2) 2_645 . . . ?
Li1 Mo1 O1 P1 -44.25(17) . . . . ?
O5 Mo1 O1 Li1 -125.2(2) . . . 2_645 ?
O4 Mo1 O1 Li1 131.2(2) . . . 2_645 ?
O2 Mo1 O1 Li1 6.8(3) 1_455 . . 2_645 ?
O3 Mo1 O1 Li1 -36.55(19) 3_655 . . 2_645 ?
O6 Mo1 O1 Li1 38.63(19) 2_645 . . 2_645 ?
Li1 Mo1 O1 Li1 156.6(2) . . . 2_645 ?
O6 P1 O2 Mo1 -76.3(2) . . . 1_655 ?
O3 P1 O2 Mo1 45.4(2) . . . 1_655 ?
O1 P1 O2 Mo1 165.06(17) . . . 1_655 ?
Li1 P1 O2 Mo1 36.1(4) 4_565 . . 1_655 ?
O6 P1 O3 Li1 -48.6(3) . . . 4_565 ?
O1 P1 O3 Li1 73.0(3) . . . 4_565 ?
O2 P1 O3 Li1 -170.4(3) . . . 4_565 ?
O6 P1 O3 Mo1 -165.93(12) . . . 3_655 ?
O1 P1 O3 Mo1 -44.29(17) . . . 3_655 ?
O2 P1 O3 Mo1 72.29(16) . . . 3_655 ?
Li1 P1 O3 Mo1 -117.3(3) 4_565 . . 3_655 ?
O5 Mo1 O4 Li1 -35.2(3) . . . . ?
O2 Mo1 O4 Li1 -137.9(3) 1_455 . . . ?
O1 Mo1 O4 Li1 58.7(3) . . . . ?
O3 Mo1 O4 Li1 102.2(4) 3_655 . . . ?
O6 Mo1 O4 Li1 137.0(3) 2_645 . . . ?
Li1 Mo1 O4 Li1 99.03(17) 2_645 . . . ?
O5 Mo1 O4 Li1 -161.0(3) . . . 3_656 ?
O2 Mo1 O4 Li1 96.2(3) 1_455 . . 3_656 ?
O1 Mo1 O4 Li1 -67.2(3) . . . 3_656 ?
O3 Mo1 O4 Li1 -23.6(5) 3_655 . . 3_656 ?
O6 Mo1 O4 Li1 11.1(3) 2_645 . . 3_656 ?
Li1 Mo1 O4 Li1 -26.8(2) 2_645 . . 3_656 ?
Li1 Mo1 O4 Li1 -125.8(3) . . . 3_656 ?
O3 P1 O6 Li1 140.7(3) . . . . ?
O1 P1 O6 Li1 18.5(3) . . . . ?
O2 P1 O6 Li1 -97.7(3) . . . . ?
Li1 P1 O6 Li1 115.3(5) 4_565 . . . ?
O3 P1 O6 Mo1 -9.5(2) . . . 2_655 ?
O1 P1 O6 Mo1 -131.73(15) . . . 2_655 ?
O2 P1 O6 Mo1 112.12(17) . . . 2_655 ?
Li1 P1 O6 Mo1 -34.9(2) 4_565 . . 2_655 ?
Mo1 O4 Li1 O3 -11(5) . . . 4_566 ?
Li1 O4 Li1 O3 132(4) 3_656 . . 4_566 ?
Mo1 O4 Li1 O6 -28.8(4) . . . . ?
Li1 O4 Li1 O6 113.7(4) 3_656 . . . ?
Mo1 O4 Li1 O4 -142.5(2) . . . 3_656 ?
Li1 O4 Li1 O4 0.0 3_656 . . 3_656 ?
Mo1 O4 Li1 O1 49.1(4) . . . 2_655 ?
Li1 O4 Li1 O1 -168.4(5) 3_656 . . 2_655 ?
Mo1 O4 Li1 Li1 -142.5(2) . . . 3_656 ?
Mo1 O4 Li1 Mo1 10.4(6) . . . 2_655 ?
Li1 O4 Li1 Mo1 152.9(6) 3_656 . . 2_655 ?
Mo1 O4 Li1 P1 143.1(9) . . . 4_566 ?
Li1 O4 Li1 P1 -74.4(9) 3_656 . . 4_566 ?
Li1 O4 Li1 Mo1 142.5(2) 3_656 . . . ?
P1 O6 Li1 O3 158.46(18) . . . 4_566 ?
Mo1 O6 Li1 O3 -41.37(19) 2_655 . . 4_566 ?
P1 O6 Li1 O4 -23.6(5) . . . . ?
Mo1 O6 Li1 O4 136.5(3) 2_655 . . . ?
P1 O6 Li1 O4 71.0(4) . . . 3_656 ?
Mo1 O6 Li1 O4 -128.8(3) 2_655 . . 3_656 ?
P1 O6 Li1 O1 -122.0(2) . . . 2_655 ?
Mo1 O6 Li1 O1 38.21(14) 2_655 . . 2_655 ?
P1 O6 Li1 Li1 22.9(6) . . . 3_656 ?
Mo1 O6 Li1 Li1 -176.9(4) 2_655 . . 3_656 ?
P1 O6 Li1 Mo1 -160.2(3) . . . 2_655 ?
P1 O6 Li1 P1 159.20(15) . . . 4_566 ?
Mo1 O6 Li1 P1 -40.6(2) 2_655 . . 4_566 ?
P1 O6 Li1 Mo1 -35.6(3) . . . . ?
Mo1 O6 Li1 Mo1 124.54(10) 2_655 . . . ?
O5 Mo1 Li1 O3 -37.1(7) . . . 4_566 ?
O4 Mo1 Li1 O3 177.6(10) . . . 4_566 ?
O2 Mo1 Li1 O3 -132.1(7) 1_455 . . 4_566 ?
O1 Mo1 Li1 O3 59.4(7) . . . 4_566 ?
O3 Mo1 Li1 O3 33.2(9) 3_655 . . 4_566 ?
O6 Mo1 Li1 O3 129.7(7) 2_645 . . 4_566 ?
Li1 Mo1 Li1 O3 79.4(9) 2_645 . . 4_566 ?
O5 Mo1 Li1 O4 145.3(3) . . . . ?
O2 Mo1 Li1 O4 50.2(4) 1_455 . . . ?
O1 Mo1 Li1 O4 -118.2(3) . . . . ?
O3 Mo1 Li1 O4 -144.4(2) 3_655 . . . ?
O6 Mo1 Li1 O4 -47.9(4) 2_645 . . . ?
Li1 Mo1 Li1 O4 -98.2(2) 2_645 . . . ?
O5 Mo1 Li1 O6 -64.73(19) . . . . ?
O4 Mo1 Li1 O6 150.0(5) . . . . ?
O2 Mo1 Li1 O6 -159.78(15) 1_455 . . . ?
O1 Mo1 Li1 O6 31.77(18) . . . . ?
O3 Mo1 Li1 O6 5.6(4) 3_655 . . . ?
O6 Mo1 Li1 O6 102.08(18) 2_645 . . . ?
Li1 Mo1 Li1 O6 51.8(4) 2_645 . . . ?
O5 Mo1 Li1 O4 -174.0(3) . . . 3_656 ?
O4 Mo1 Li1 O4 40.8(2) . . . 3_656 ?
O2 Mo1 Li1 O4 91.0(3) 1_455 . . 3_656 ?
O1 Mo1 Li1 O4 -77.5(3) . . . 3_656 ?
O3 Mo1 Li1 O4 -103.7(3) 3_655 . . 3_656 ?
O6 Mo1 Li1 O4 -7.1(4) 2_645 . . 3_656 ?
Li1 Mo1 Li1 O4 -57.4(2) 2_645 . . 3_656 ?
O5 Mo1 Li1 O1 14.02(19) . . . 2_655 ?
O4 Mo1 Li1 O1 -131.3(5) . . . 2_655 ?
O2 Mo1 Li1 O1 -81.0(2) 1_455 . . 2_655 ?
O1 Mo1 Li1 O1 110.5(2) . . . 2_655 ?
O3 Mo1 Li1 O1 84.3(4) 3_655 . . 2_655 ?
O6 Mo1 Li1 O1 -179.18(15) 2_645 . . 2_655 ?
Li1 Mo1 Li1 O1 130.5(3) 2_645 . . 2_655 ?
O5 Mo1 Li1 Li1 174.3(3) . . . 3_656 ?
O4 Mo1 Li1 Li1 28.99(18) . . . 3_656 ?
O2 Mo1 Li1 Li1 79.2(4) 1_455 . . 3_656 ?
O1 Mo1 Li1 Li1 -89.2(3) . . . 3_656 ?
O3 Mo1 Li1 Li1 -115.4(3) 3_655 . . 3_656 ?
O6 Mo1 Li1 Li1 -18.9(4) 2_645 . . 3_656 ?
Li1 Mo1 Li1 Li1 -69.2(2) 2_645 . . 3_656 ?
O5 Mo1 Li1 Mo1 -26.2(2) . . . 2_655 ?
O4 Mo1 Li1 Mo1 -171.4(5) . . . 2_655 ?
O2 Mo1 Li1 Mo1 -121.21(18) 1_455 . . 2_655 ?
O1 Mo1 Li1 Mo1 70.3(2) . . . 2_655 ?
O3 Mo1 Li1 Mo1 44.1(4) 3_655 . . 2_655 ?
O6 Mo1 Li1 Mo1 140.66(17) 2_645 . . 2_655 ?
Li1 Mo1 Li1 Mo1 90.4(4) 2_645 . . 2_655 ?
O5 Mo1 Li1 P1 20.3(11) . . . 4_566 ?
O4 Mo1 Li1 P1 -125.0(13) . . . 4_566 ?
O2 Mo1 Li1 P1 -74.7(11) 1_455 . . 4_566 ?
O1 Mo1 Li1 P1 116.8(11) . . . 4_566 ?
O3 Mo1 Li1 P1 90.6(12) 3_655 . . 4_566 ?
O6 Mo1 Li1 P1 -172.9(10) 2_645 . . 4_566 ?
Li1 Mo1 Li1 P1 136.8(12) 2_645 . . 4_566 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1937497'
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li Mo P O6 '
_chemical_formula_weight         229.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c n '

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

_cell_length_a                   12.1141(4)
_cell_length_b                   8.9251(3)
_cell_length_c                   8.7389(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     944.85(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6480
_cell_measurement_theta_min      3.6520
_cell_measurement_theta_max      29.8990

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14119
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1087
_reflns_number_gt                1026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0111P)²+1.3125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   no
_refine_ls_hydrogen_treatment    no
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0111(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1087
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0348
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_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
Li1 Li 0.6682(3) 0.3841(4) 0.6599(4) 0.0210(7) Uani 1 1 d . . .
Mo1 Mo 0.619786(12) 0.250495(16) 0.030241(18) 0.00889(8) Uani 1 1 d . . .
P1 P 0.64485(4) 0.12465(5) 0.40435(5) 0.00753(11) Uani 1 1 d . . .
O1 O 0.71139(11) 0.23299(15) 0.50838(17) 0.0142(3) Uani 1 1 d . . .
O2 O 0.68079(11) 0.14328(16) 0.23889(15) 0.0148(3) Uani 1 1 d . . .
O3 O 0.66173(13) -0.03308(16) 0.45702(18) 0.0218(3) Uani 1 1 d . . .
O4 O 0.52349(11) 0.17179(17) 0.42090(17) 0.0186(3) Uani 1 1 d . . .
O5 O 0.59727(12) 0.3072(2) -0.15196(18) 0.0232(3) Uani 1 1 d . . .
O6 O 0.61063(12) 0.41582(17) 0.1260(2) 0.0261(4) 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
Li1 0.0235(18) 0.0200(17) 0.0195(17) -0.0031(14) -0.0020(14) 0.0080(14)
Mo1 0.00707(10) 0.00899(11) 0.01061(11) 0.00136(5) 0.00033(5) -0.00032(5)
P1 0.0062(2) 0.0089(2) 0.0075(2) 0.00040(16) 0.00002(16) -0.00098(16)
O1 0.0091(6) 0.0183(7) 0.0151(6) -0.0061(5) -0.0008(5) -0.0034(5)
O2 0.0112(6) 0.0256(7) 0.0076(6) 0.0024(5) -0.0002(5) -0.0012(5)
O3 0.0263(8) 0.0129(7) 0.0261(8) 0.0072(6) 0.0030(6) 0.0000(6)
O4 0.0078(6) 0.0291(8) 0.0188(7) -0.0044(6) 0.0000(5) 0.0036(5)
O5 0.0149(7) 0.0354(9) 0.0192(7) 0.0123(7) 0.0001(6) 0.0021(7)
O6 0.0224(7) 0.0156(7) 0.0405(10) -0.0093(7) 0.0039(7) -0.0013(6)

_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
Li1 O6 1.940(4) 7_566 ?
Li1 O2 1.970(4) 2_655 ?
Li1 O5 1.978(4) 1_556 ?
Li1 Mo1 3.053(4) 2_655 ?
Li1 P1 3.114(4) 2_655 ?
Mo1 O5 1.6929(15) . ?
Mo1 O6 1.7001(15) . ?
Mo1 O4 1.9205(13) 3_655 ?
Mo1 O1 2.0593(14) 2_654 ?
Mo1 O3 2.1055(14) 7 ?
Mo1 O2 2.1878(13) . ?
Mo1 Li1 3.053(4) 2_654 ?
P1 O3 1.4952(14) . ?
P1 O2 1.5192(13) . ?
P1 O4 1.5360(13) . ?
P1 O1 1.5528(14) . ?
P1 Li1 3.114(4) 2_654 ?
O1 Li1 1.961(4) . ?
O1 Mo1 2.0593(14) 2_655 ?
O2 Li1 1.970(4) 2_654 ?
O3 Mo1 2.1055(14) 7_556 ?
O4 Mo1 1.9205(13) 3_655 ?
O5 Li1 1.978(4) 1_554 ?
O6 Li1 1.940(4) 7_565 ?

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
O5 Mo1 O6 101.13(9) . . ?
O5 Mo1 O4 99.96(7) . 3_655 ?
O6 Mo1 O4 98.57(7) . 3_655 ?
O5 Mo1 O1 92.94(6) . 2_654 ?
O6 Mo1 O1 92.77(7) . 2_654 ?
O4 Mo1 O1 160.80(6) 3_655 2_654 ?
O5 Mo1 O3 91.64(8) . 7 ?
O6 Mo1 O3 164.86(7) . 7 ?
O4 Mo1 O3 87.05(6) 3_655 7 ?
O1 Mo1 O3 78.35(6) 2_654 7 ?
O5 Mo1 O2 165.72(7) . . ?
O6 Mo1 O2 89.50(7) . . ?
O4 Mo1 O2 87.71(6) 3_655 . ?
O1 Mo1 O2 76.89(5) 2_654 . ?
O3 Mo1 O2 76.62(6) 7 . ?
O5 Mo1 Li1 127.02(9) . 2_654 ?
O6 Mo1 Li1 102.34(9) . 2_654 ?
O4 Mo1 Li1 122.26(8) 3_655 2_654 ?
O1 Mo1 Li1 39.40(8) 2_654 2_654 ?
O3 Mo1 Li1 63.07(8) 7 2_654 ?
O2 Mo1 Li1 40.05(8) . 2_654 ?
O3 P1 O2 110.91(8) . . ?
O3 P1 O4 111.09(9) . . ?
O2 P1 O4 109.51(8) . . ?
O3 P1 O1 109.57(9) . . ?
O2 P1 O1 109.90(8) . . ?
O4 P1 O1 105.74(8) . . ?
O3 P1 Li1 95.05(9) . 2_654 ?
O2 P1 Li1 30.84(8) . 2_654 ?
O4 P1 Li1 140.13(9) . 2_654 ?
O1 P1 Li1 92.28(9) . 2_654 ?
P1 O1 Li1 133.24(14) . . ?
P1 O1 Mo1 127.91(8) . 2_655 ?
Li1 O1 Mo1 98.80(12) . 2_655 ?
P1 O2 Li1 125.87(13) . 2_654 ?
P1 O2 Mo1 138.10(8) . . ?
Li1 O2 Mo1 94.35(12) 2_654 . ?
P1 O3 Mo1 158.17(10) . 7_556 ?
P1 O4 Mo1 170.45(10) . 3_655 ?
Mo1 O5 Li1 144.64(14) . 1_554 ?
Mo1 O6 Li1 148.27(15) . 7_565 ?
O6 Li1 O1 128.8(2) 7_566 . ?
O6 Li1 O2 120.1(2) 7_566 2_655 ?
O1 Li1 O2 84.46(15) . 2_655 ?
O6 Li1 O5 106.85(18) 7_566 1_556 ?
O1 Li1 O5 115.99(19) . 1_556 ?
O2 Li1 O5 93.95(16) 2_655 1_556 ?
O6 Li1 Mo1 127.46(17) 7_566 2_655 ?
O1 Li1 Mo1 41.80(8) . 2_655 ?
O2 Li1 Mo1 45.60(8) 2_655 2_655 ?
O5 Li1 Mo1 122.49(15) 1_556 2_655 ?
O6 Li1 P1 112.91(16) 7_566 2_655 ?
O1 Li1 P1 104.58(14) . 2_655 ?
O2 Li1 P1 23.28(6) 2_655 2_655 ?
O5 Li1 P1 74.75(12) 1_556 2_655 ?
Mo1 Li1 P1 68.47(8) 2_655 2_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.101
