#------------------------------------------------------------------------------
#$Date: 2024-05-18 04:51:19 +0300 (Sat, 18 May 2024) $
#$Revision: 291949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023129.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_2023129
loop_
_publ_author_name
'Hartenbach, Ingo'
'Hertweck, Robin F.'
_publ_section_title
;
Mixed occupancy: the crystal structure of scheelite-type LiLu[MoO4]2
;
_journal_coeditor_code WM5719
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024004365
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'Li Lu [Mo O4]2'
_chemical_formula_sum 'Li Lu Mo2 O8'
_chemical_formula_weight 501.79
_chemical_name_systematic
;
Lithium lutetium bis[orthomolybdate(VI)]
;
_space_group_crystal_system tetragonal
_space_group_IT_number 88
_space_group_name_Hall '-I 4ad'
_space_group_name_H-M_alt 'I 41/a :2'
_audit_creation_method SHELXL-2018/1
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.1052(3)
_cell_length_b 5.1052(3)
_cell_length_c 11.0800(7)
_cell_measurement_reflns_used 2522
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 31.69
_cell_measurement_theta_min 3.46
_cell_volume 288.78(3)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2019) and LANA (Koziskova
et al., 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2023)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type 'Stoe Stadivari'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_monochromator 'Graded multilayer mirror'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Ag K\a'
_diffrn_radiation_wavelength 0.56083
_diffrn_reflns_av_R_equivalents 0.0373
_diffrn_reflns_av_unetI/netI 0.0250
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 4315
_diffrn_reflns_theta_full 19.664
_diffrn_reflns_theta_max 27.853
_diffrn_reflns_theta_min 3.467
_diffrn_source 'Axo Ag'
_diffrn_source_current 0.670
_diffrn_source_power 0.044
_diffrn_source_voltage 65
_exptl_absorpt_coefficient_mu 25.07
_exptl_absorpt_correction_T_max 0.1550
_exptl_absorpt_correction_T_min 0.0308
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
[X-Red32 (Stoe & Cie, 2019) using Gaussian integration, analogous
to Coppens (1970). Afterwards scaling of reflection intensities was
performed
within LANA (Koziskova et al., 2016)]
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 5.771
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description coarse
_exptl_crystal_F_000 444
_exptl_crystal_size_max 0.141
_exptl_crystal_size_mid 0.093
_exptl_crystal_size_min 0.076
_refine_diff_density_max 1.135
_refine_diff_density_min -1.223
_refine_ls_extinction_coef 0.044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 0.958
_refine_ls_matrix_type full
_refine_ls_number_parameters 15
_refine_ls_number_reflns 352
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.958
_refine_ls_R_factor_all 0.0579
_refine_ls_R_factor_gt 0.0186
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+1.1482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0425
_refine_ls_wR_factor_ref 0.0483
_reflns_number_gt 162
_reflns_number_total 352
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5719.cif
_cod_data_source_block I
_cod_original_cell_volume 288.78(4)
_cod_original_sg_symbol_H-M 'I 41/a'
_cod_database_code 2023129
_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.
;
_shelx_hkl_file
;
-2 0 0 5907.89 83.09 0
0 2 0 5905.57 78.83 0
0 2 0 5868.77 75.18 0
0 2 0 5901.18 82.56 0
2 0 0 5859.13 81.66 0
2 0 0 5873.14 76.96 0
-2 0 0 5927.77 89.26 0
2 2 0 8683.46 94.96 0
-2 -2 0 8518.05 108.49 0
2 -2 0 8388.18 116.53 0
2 2 0 8587.37 112.52 0
-2 -2 0 8519.28 119.25 0
-2 -2 0 8532.71 115.79 0
2 2 0 8675.76 125.45 0
-2 2 0 8428.97 118.74 0
2 -2 0 8379.23 105.68 0
-2 2 0 8674.65 128.24 0
-2 4 0 5261.09 102.39 0
4 2 0 5249.26 114.03 0
0 -4 0 6262.48 190.95 0
4 0 0 6074.41 124.64 0
4 0 0 5975.89 123.45 0
0 -4 0 6213.89 130.55 0
0 4 0 6182.55 132.54 0
4 -2 0 5273.82 120.73 0
-2 -4 0 5639.99 151.33 0
4 -2 0 5505.59 121.11 0
2 4 0 5656.88 119.50 0
2 4 0 5514.61 122.16 0
4 -4 0 2929.89 100.96 0
4 4 0 2924.61 107.20 0
4 -4 0 2962.50 109.79 0
-4 -4 0 3024.64 117.70 0
-4 4 0 2968.32 120.74 0
-4 4 0 2981.64 88.39 0
-4 6 0 2693.99 147.41 0
4 -6 0 2717.49 164.41 0
6 4 0 2672.95 124.10 0
-6 -4 0 2792.77 140.22 0
-6 -4 0 2709.09 131.20 0
6 2 0 2599.26 116.06 0
-6 -2 0 2652.74 140.81 0
-6 -2 0 2801.19 126.98 0
6 2 0 2734.37 111.20 0
-2 6 0 2731.50 131.92 0
0 -6 0 3268.53 118.75 0
-6 0 0 3355.86 126.75 0
-6 0 0 3423.79 133.74 0
0 6 0 3404.07 125.66 0
0 6 0 3336.71 104.51 0
6 0 0 3454.13 122.45 0
-6 2 0 2792.99 129.80 0
6 -2 0 2748.60 120.08 0
-2 -6 0 2749.87 114.78 0
6 -2 0 2769.00 119.74 0
6 -2 0 2755.73 109.94 0
-4 -6 0 2664.27 117.62 0
-4 -6 0 2750.96 133.85 0
6 -4 0 2907.08 139.28 0
-6 -6 0 1207.70 154.28 0
6 -6 0 1233.73 122.36 0
-6 6 0 1156.55 135.68 0
6 -6 0 1067.18 115.22 0
-6 6 0 1212.82 134.39 0
-8 -4 0 1032.81 138.17 0
4 -8 0 1072.59 123.27 0
2 -8 0 1463.35 121.63 0
2 -8 0 1527.23 121.06 0
8 2 0 1517.23 122.00 0
8 2 0 1554.20 117.24 0
-2 8 0 1617.99 136.50 0
0 -8 0 1848.92 125.68 0
8 0 0 1956.67 124.54 0
0 -8 0 1875.07 119.48 0
8 0 0 1959.87 126.48 0
0 8 0 1835.62 136.45 0
-8 0 0 1825.26 128.11 0
-8 2 0 1454.50 140.63 0
8 -2 0 1525.44 131.30 0
-2 -8 0 1421.31 101.80 0
-2 -8 0 1406.87 108.13 0
-4 -8 0 1066.71 147.49 0
-8 4 0 1156.30 150.72 0
0 1 -1 45.79 6.70 0
1 0 1 38.52 8.07 0
1 0 -1 51.66 11.61 0
1 0 1 44.11 9.96 0
0 -1 1 38.67 8.92 0
-1 0 -1 45.75 13.51 0
-1 0 -1 50.85 9.39 0
0 -1 1 43.40 11.06 0
0 -1 1 46.42 20.86 0
1 0 1 43.61 8.80 0
-1 0 1 51.12 5.82 0
1 0 -1 48.90 6.57 0
0 1 1 38.72 9.52 0
0 -1 -1 42.99 8.70 0
0 1 1 50.86 13.55 0
-1 0 1 45.23 10.33 0
1 0 -1 37.04 14.90 0
0 -1 -1 51.40 10.53 0
-1 0 -1 37.70 8.18 0
-1 0 1 41.29 13.27 0
0 -1 1 48.66 12.24 0
0 -1 -1 48.11 14.11 0
0 1 1 35.11 10.60 0
0 1 1 40.76 8.85 0
0 -1 -1 37.48 8.98 0
0 -1 -1 51.49 12.40 0
1 0 1 33.32 13.78 0
0 -1 1 41.43 7.06 0
1 -2 1 216.50 26.89 0
-1 2 -1 233.22 22.24 0
-2 -1 1 220.04 22.65 0
2 1 -1 214.93 21.58 0
1 -2 -1 207.60 26.81 0
1 -2 1 202.10 21.02 0
-1 2 1 196.65 29.11 0
2 1 1 195.80 27.18 0
2 1 1 213.78 25.07 0
1 -2 -1 201.87 26.49 0
-2 -1 1 222.90 54.67 0
-2 -1 -1 219.75 23.01 0
-2 -1 1 220.28 27.46 0
-1 2 1 238.07 20.02 0
-2 -1 1 220.23 18.65 0
-1 2 1 218.53 30.92 0
-1 2 1 215.53 30.10 0
-1 2 1 237.47 25.72 0
-1 2 -1 219.81 26.56 0
1 -2 1 211.55 20.03 0
-1 2 -1 231.29 21.76 0
-1 -2 -1 422.87 27.69 0
2 -1 1 400.70 27.14 0
-1 -2 1 401.51 49.68 0
2 -1 -1 451.37 30.41 0
1 2 -1 434.80 24.52 0
-2 1 1 412.22 32.09 0
-1 -2 1 447.47 31.70 0
2 -1 -1 423.59 26.42 0
2 -1 -1 419.24 27.22 0
-2 1 -1 424.03 32.23 0
2 -1 1 419.28 26.18 0
-2 1 -1 394.16 31.99 0
-1 -2 -1 434.12 33.44 0
3 2 -1 142.21 32.90 0
-2 3 -1 125.95 29.23 0
-2 3 -1 147.29 30.65 0
-2 3 1 106.63 42.00 0
-3 -2 -1 157.80 29.76 0
3 2 -1 136.26 28.54 0
2 -3 1 141.96 31.60 0
2 -3 -1 122.67 30.54 0
-3 -2 1 156.88 29.79 0
-2 3 1 120.87 36.02 0
-3 -2 -1 139.45 24.57 0
3 2 1 155.43 37.76 0
-2 3 1 118.18 41.15 0
-3 -2 1 127.82 18.86 0
-3 -2 -1 129.23 29.80 0
-2 3 1 140.09 44.65 0
3 0 1 10.62 18.95 0
3 0 -1 34.90 29.39 0
0 -3 -1 10.02 32.65 0
0 -3 1 31.39 20.94 0
0 3 -1 31.02 24.45 0
0 3 -1 27.59 19.55 0
0 3 1 11.01 25.28 0
0 -3 1 24.14 50.94 0
3 0 -1 30.43 17.97 0
0 3 1 20.97 20.93 0
0 3 1 39.33 23.90 0
0 -3 1 18.96 21.33 0
0 -3 -1 35.84 28.98 0
0 -3 -1 20.24 20.64 0
3 0 -1 27.60 25.61 0
0 -3 1 25.58 24.51 0
0 -3 -1 25.05 22.35 0
-3 0 1 31.35 24.75 0
3 0 1 40.14 21.65 0
-3 0 -1 17.98 25.17 0
0 -3 -1 6.58 45.87 0
-3 2 -1 87.17 23.63 0
-3 2 1 88.35 31.37 0
-3 2 1 55.86 15.94 0
-3 2 1 55.20 32.03 0
3 -2 1 42.78 37.46 0
-2 -3 -1 87.75 26.57 0
-3 2 -1 53.72 35.99 0
3 -2 1 62.93 22.84 0
-2 -3 -1 50.98 28.92 0
3 -2 -1 60.19 23.04 0
2 3 1 60.50 21.83 0
2 3 -1 72.05 20.15 0
2 3 -1 79.83 22.30 0
2 3 -1 93.20 23.10 0
-2 -3 1 86.41 36.29 0
3 -2 1 49.89 26.42 0
2 3 1 74.61 26.44 0
-3 2 -1 65.12 30.52 0
-3 4 1 -50.49 53.37 0
4 3 -1 -30.06 29.60 0
-3 4 -1 -8.29 53.17 0
3 -4 1 8.15 27.26 0
-3 4 1 10.56 41.95 0
-3 4 -1 18.46 51.13 0
4 3 1 -10.75 30.79 0
-3 4 1 -12.27 57.57 0
4 3 1 -6.76 51.99 0
-3 4 -1 -6.32 52.08 0
4 3 1 34.03 40.37 0
3 -4 -1 2.43 43.47 0
1 -4 -1 47.77 33.35 0
-4 -1 1 57.77 7.84 0
1 -4 -1 46.86 57.26 0
-4 -1 1 23.68 79.95 0
-1 4 -1 45.58 39.26 0
-1 4 -1 67.54 41.55 0
4 1 1 73.43 35.58 0
-1 4 1 76.75 46.39 0
4 1 -1 52.28 27.48 0
-1 4 1 38.68 34.64 0
-4 -1 -1 76.81 44.77 0
-1 4 -1 57.64 33.93 0
-1 4 1 48.40 29.58 0
-4 -1 -1 84.28 74.72 0
-1 4 -1 28.64 39.23 0
1 4 1 46.82 30.82 0
4 -1 -1 23.05 27.48 0
-1 -4 -1 27.08 23.89 0
-1 -4 -1 21.56 36.61 0
1 4 1 52.35 30.37 0
-1 -4 1 13.27 34.05 0
-4 1 -1 11.49 33.13 0
4 -1 1 39.87 41.18 0
1 4 -1 14.59 38.39 0
1 4 -1 58.71 29.70 0
1 4 -1 22.30 40.29 0
-1 -4 1 46.08 38.51 0
-1 -4 1 72.90 67.38 0
4 -1 1 33.97 36.64 0
4 -1 1 24.52 30.02 0
-4 1 -1 22.67 36.00 0
-1 -4 -1 38.40 33.64 0
4 -1 -1 37.14 29.41 0
4 -1 1 39.27 32.24 0
4 -3 1 37.79 29.40 0
4 -3 -1 55.99 33.98 0
4 -3 -1 51.33 30.03 0
-4 3 -1 30.21 36.45 0
-4 3 1 54.11 32.78 0
-4 3 -1 55.16 28.97 0
3 4 -1 38.94 33.75 0
4 -3 -1 46.09 32.89 0
5 4 -1 -2.10 45.72 0
-5 -4 1 -25.65 42.39 0
-4 5 -1 -19.08 71.26 0
-4 5 -1 38.90 55.68 0
-4 5 -1 44.66 71.61 0
4 -5 1 49.14 61.91 0
4 -5 -1 12.39 59.74 0
4 -5 -1 42.82 66.75 0
5 4 1 4.77 49.49 0
-4 5 1 -6.78 69.77 0
4 -5 1 20.22 51.93 0
-4 5 1 -45.27 81.74 0
-5 -4 -1 -20.69 44.65 0
-4 5 1 49.39 73.56 0
4 -5 1 5.24 47.52 0
-4 5 1 -5.10 50.94 0
-5 -2 -1 25.11 40.86 0
2 -5 1 83.75 42.57 0
2 -5 -1 80.43 69.62 0
-5 -2 1 79.99 40.45 0
2 -5 -1 73.36 42.48 0
5 2 -1 59.14 34.38 0
-2 5 1 52.96 31.22 0
2 -5 1 22.95 79.40 0
-2 5 -1 59.73 43.86 0
-5 -2 1 70.48 30.35 0
-5 -2 -1 78.65 35.25 0
-5 -2 1 82.62 64.26 0
-5 -2 -1 34.02 65.48 0
-2 5 1 77.05 49.64 0
0 5 -1 4.34 36.80 0
5 0 1 21.92 45.44 0
5 0 -1 -10.62 34.58 0
5 0 -1 -0.76 42.70 0
0 -5 -1 25.60 53.24 0
0 5 -1 -11.14 40.21 0
5 0 -1 1.88 44.24 0
0 -5 1 -19.12 95.77 0
5 0 1 -3.85 30.45 0
5 -2 1 31.90 41.71 0
2 5 1 8.43 49.93 0
-5 2 -1 2.86 52.52 0
-2 -5 -1 8.46 38.22 0
-2 -5 -1 -14.77 38.05 0
-2 -5 -1 -11.21 53.73 0
-2 -5 1 -15.61 51.90 0
2 5 1 17.53 37.67 0
2 5 -1 -9.01 35.84 0
-5 2 1 -2.24 45.84 0
2 5 1 25.31 37.62 0
2 5 -1 38.51 37.61 0
-2 -5 -1 30.77 49.04 0
-5 2 1 3.85 39.70 0
5 -2 1 22.66 39.04 0
2 5 -1 -24.16 43.56 0
-5 2 -1 25.94 46.32 0
-2 -5 1 8.19 28.69 0
-4 -5 1 -18.66 60.95 0
-4 -5 -1 39.49 63.60 0
4 5 -1 -5.81 55.23 0
-4 -5 1 47.93 78.81 0
-4 -5 -1 23.58 47.55 0
-5 4 1 33.64 40.11 0
-4 -5 -1 10.81 78.39 0
-5 4 1 -25.92 72.53 0
-4 -5 1 -31.42 55.13 0
5 -4 1 32.27 34.71 0
-4 -5 1 53.66 46.82 0
-4 -5 -1 37.64 58.84 0
5 -4 -1 -5.11 60.25 0
5 -4 -1 16.84 46.04 0
-5 4 -1 -3.88 41.26 0
-5 4 -1 -10.14 71.93 0
4 5 1 9.53 47.55 0
6 5 1 -56.84 81.19 0
-5 6 1 -15.11 89.76 0
6 5 -1 13.67 78.38 0
5 -6 -1 -9.41 63.20 0
-5 6 -1 -19.30 65.29 0
5 -6 1 43.05 73.69 0
-5 6 -1 6.41 97.08 0
5 -6 1 -27.89 78.14 0
-6 -5 1 -14.44 84.88 0
-5 6 -1 -22.49 87.66 0
-5 6 1 -35.84 98.26 0
3 -6 1 10.61 95.85 0
6 3 -1 66.49 66.35 0
-6 -3 1 6.07 79.88 0
6 3 1 -13.15 52.83 0
6 3 -1 55.96 65.53 0
-3 6 1 38.17 55.97 0
-3 6 -1 -29.67 68.57 0
-6 -3 -1 64.19 50.38 0
-6 -3 -1 27.15 61.39 0
3 -6 1 11.12 48.64 0
3 -6 -1 10.74 65.68 0
-3 6 1 60.98 58.16 0
3 -6 1 22.68 37.24 0
6 3 1 56.83 56.05 0
-6 -3 1 -0.05 46.26 0
6 1 -1 45.59 61.29 0
1 -6 1 -21.97 45.29 0
6 1 1 7.31 47.28 0
-1 6 -1 -14.58 44.80 0
1 -6 1 53.82 63.75 0
1 -6 1 33.38 45.16 0
1 -6 -1 -11.17 101.68 0
-6 -1 -1 -26.55 100.51 0
-1 6 -1 0.72 35.59 0
-1 6 1 -26.11 45.55 0
-1 6 1 38.85 36.52 0
6 1 -1 54.74 58.70 0
-6 -1 1 -6.50 73.78 0
1 -6 -1 10.66 63.13 0
6 1 1 -6.49 57.55 0
-6 -1 -1 48.40 56.71 0
1 -6 -1 35.49 60.39 0
6 -1 1 -22.97 45.55 0
-1 -6 -1 -50.80 63.18 0
-6 1 1 4.73 67.82 0
-6 1 -1 -26.86 40.60 0
6 -1 -1 -26.96 36.34 0
6 -1 -1 37.32 61.10 0
-1 -6 1 36.66 42.25 0
1 6 1 20.43 47.77 0
6 -1 1 -3.72 49.52 0
-6 1 1 0.37 57.20 0
-1 -6 1 4.21 44.69 0
-6 1 -1 10.21 50.04 0
6 -1 1 -16.14 39.99 0
-3 -6 -1 -29.27 65.03 0
3 6 1 57.01 70.63 0
-3 -6 1 55.80 60.22 0
6 -3 1 7.03 58.70 0
-3 -6 -1 23.86 39.88 0
-6 3 -1 15.23 57.44 0
-3 -6 1 -7.09 63.22 0
3 6 -1 68.87 64.28 0
-3 -6 1 51.55 33.01 0
3 6 1 23.08 51.23 0
3 6 -1 1.62 65.75 0
-3 -6 1 2.15 48.12 0
-3 -6 -1 -19.60 60.92 0
-3 -6 -1 53.12 85.03 0
6 -3 -1 41.29 65.42 0
6 -5 -1 0.84 77.15 0
-5 -6 1 -49.34 67.37 0
6 -5 1 -21.86 59.65 0
-5 -6 1 -16.26 78.52 0
-6 5 1 18.18 99.21 0
-6 5 1 -72.10 71.65 0
-5 -6 -1 -6.68 76.49 0
-5 -6 -1 -37.12 97.13 0
-5 -6 -1 10.03 72.85 0
5 6 1 63.97 77.89 0
-6 5 -1 -34.82 68.13 0
-6 5 -1 68.78 94.00 0
5 6 -1 35.01 86.66 0
5 6 1 -5.56 62.54 0
-7 -6 -1 -1.60 136.70 0
4 -7 1 -25.35 79.26 0
-4 7 1 -16.79 90.19 0
4 -7 -1 -7.64 65.05 0
-4 7 -1 -26.55 72.13 0
-4 7 1 2.91 100.04 0
7 4 1 31.51 90.42 0
-4 7 -1 -5.27 91.18 0
-7 -4 1 -10.94 79.02 0
-7 -4 -1 49.15 101.93 0
7 2 1 16.78 53.97 0
2 -7 1 -28.84 121.36 0
7 2 1 -21.75 58.23 0
2 -7 1 -37.03 47.07 0
-7 -2 -1 -31.95 64.64 0
7 2 -1 23.44 73.51 0
-2 7 -1 -8.97 59.24 0
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-2 2 -14 -2.29 54.45 0
-2 -2 14 -40.64 71.25 0
2 -2 14 39.13 42.05 0
-2 2 14 8.75 82.37 0
2 2 14 -27.48 48.30 0
-2 -2 14 -4.74 60.07 0
2 -2 14 12.94 34.14 0
2 -2 -14 1.43 50.90 0
-2 -2 14 1.36 117.38 0
2 -2 14 -11.30 40.89 0
2 2 14 -27.77 60.63 0
-1 3 14 2169.77 114.28 0
-3 -1 14 2117.71 180.96 0
3 1 14 2121.57 91.93 0
-1 3 14 2026.71 118.49 0
-1 3 14 2107.10 88.95 0
1 -3 14 2072.93 168.39 0
3 1 14 2089.71 101.53 0
1 3 14 1924.07 106.22 0
-1 -3 14 1888.03 123.71 0
-3 1 14 2053.22 198.01 0
3 -1 14 2017.93 92.15 0
1 3 14 2051.08 102.39 0
-1 -3 14 2061.66 193.61 0
1 3 14 1914.04 96.03 0
3 -1 14 2006.33 104.03 0
-3 3 14 1628.89 110.03 0
-3 -3 14 1637.09 139.75 0
3 3 14 1539.28 92.08 0
3 -3 14 1615.13 94.88 0
3 3 14 1569.22 102.03 0
-2 4 14 -40.18 153.45 0
4 2 14 -0.74 61.38 0
-4 -2 14 -58.04 119.83 0
-2 4 14 5.62 44.07 0
2 -4 14 5.01 47.33 0
-4 -2 14 -27.11 54.38 0
2 -4 14 -19.71 127.07 0
4 2 14 -4.16 55.95 0
-4 0 14 83.04 124.61 0
4 0 14 77.15 56.15 0
0 4 14 25.35 45.67 0
0 4 14 57.63 67.14 0
4 0 14 75.61 61.35 0
4 0 14 45.32 47.92 0
0 4 14 49.34 50.92 0
4 0 14 10.21 71.68 0
-4 2 14 20.69 60.27 0
4 -2 14 37.67 58.87 0
2 4 14 11.49 69.88 0
2 4 14 -6.57 96.67 0
4 -2 14 61.36 59.82 0
2 4 14 17.30 55.67 0
-4 4 14 -39.66 65.82 0
-4 4 14 -96.68 143.19 0
4 -4 14 3.77 46.58 0
4 4 14 -45.03 85.35 0
-3 5 14 1400.84 132.98 0
-3 5 14 1432.70 228.40 0
3 -5 14 1382.39 195.58 0
5 3 14 1467.52 129.25 0
-1 5 14 1346.79 114.20 0
-5 -1 14 1213.14 178.91 0
-5 -1 14 1159.83 221.15 0
1 -5 14 1188.86 183.71 0
5 1 14 1275.91 96.45 0
5 1 14 1258.92 113.92 0
-5 1 14 1419.76 223.30 0
-5 1 14 1593.80 110.70 0
1 5 14 1518.47 149.73 0
5 -1 14 1531.84 91.25 0
5 -1 14 1451.48 107.66 0
-5 3 14 1108.49 196.72 0
-3 -5 14 1111.00 108.90 0
5 -3 14 1118.69 82.18 0
5 -3 14 1144.78 109.09 0
-2 6 14 -28.63 96.76 0
-6 -2 14 -8.76 104.41 0
6 2 14 42.49 84.52 0
6 2 14 4.00 73.28 0
-6 0 14 -89.73 131.29 0
-6 0 14 -36.55 190.19 0
0 6 14 -8.16 115.11 0
6 0 14 33.31 69.38 0
0 -6 14 11.46 136.59 0
6 0 14 -22.51 60.31 0
6 0 14 1.85 68.37 0
-6 2 14 -63.52 219.55 0
-6 2 14 27.95 92.06 0
2 6 14 -0.90 122.50 0
6 -2 14 -47.08 54.66 0
-2 -6 14 -33.69 189.83 0
-6 2 14 41.60 95.47 0
6 -2 14 59.41 63.91 0
0 -1 15 27.79 54.28 0
0 1 15 13.19 54.74 0
-1 0 15 -7.10 118.78 0
-1 0 15 -58.34 55.54 0
-1 0 15 12.22 76.02 0
0 1 -15 -40.00 77.95 0
0 1 15 -41.91 34.48 0
1 0 15 -0.65 63.61 0
0 -1 15 -15.96 102.89 0
1 0 15 56.10 91.40 0
-1 0 -15 29.00 77.92 0
0 -1 -15 -44.64 77.69 0
-1 2 -15 27.12 110.26 0
-2 -1 15 10.53 123.32 0
-1 2 15 56.40 59.96 0
2 1 15 21.01 35.54 0
-2 -1 15 74.58 98.42 0
-1 2 15 9.06 46.66 0
1 -2 15 76.44 81.26 0
2 1 15 -3.59 35.67 0
-1 2 15 21.70 47.86 0
2 1 15 5.20 55.16 0
-1 -2 15 -20.77 92.77 0
2 -1 15 -13.47 37.42 0
1 2 15 0.62 49.36 0
-1 -2 15 -22.18 119.14 0
2 -1 15 -41.43 41.29 0
1 2 15 1.44 61.39 0
2 -1 15 28.72 49.32 0
1 2 15 -25.40 51.38 0
-3 -2 15 0.62 85.15 0
3 2 15 -11.64 57.41 0
-2 3 15 -20.67 39.16 0
-3 -2 15 17.46 85.02 0
2 -3 15 -2.39 90.95 0
3 2 15 -24.36 66.24 0
0 3 15 43.57 43.73 0
3 0 15 25.60 54.66 0
0 3 15 30.22 56.00 0
0 3 15 66.11 83.17 0
3 0 15 1.66 46.77 0
0 -3 15 47.12 94.69 0
3 0 15 10.03 39.77 0
3 0 15 64.11 61.01 0
-3 2 15 56.81 44.58 0
-2 -3 15 -26.71 87.73 0
-3 2 15 38.68 114.74 0
3 -2 15 -2.99 35.31 0
2 3 15 -7.34 47.11 0
3 -2 15 -9.58 42.90 0
2 3 15 38.07 70.01 0
-2 -3 15 -33.40 141.10 0
3 -2 15 29.33 39.84 0
2 3 15 22.47 65.80 0
-3 4 15 105.89 84.08 0
-3 4 15 22.31 180.54 0
-4 -3 15 -8.40 115.68 0
3 -4 15 36.90 42.99 0
3 -4 15 58.65 142.54 0
4 3 15 4.18 64.98 0
-1 4 15 14.65 83.79 0
-4 -1 15 -19.09 132.91 0
4 1 15 4.84 63.05 0
-4 -1 15 40.85 123.03 0
-1 4 15 40.44 61.52 0
1 -4 15 42.27 138.15 0
4 1 15 -33.70 47.79 0
4 1 15 33.66 75.14 0
-4 1 15 20.73 164.39 0
4 -1 15 1.60 45.27 0
1 4 15 -4.13 66.15 0
-1 -4 15 -27.14 154.18 0
1 4 15 -47.34 69.53 0
-4 3 15 4.32 74.04 0
-3 -4 15 23.39 69.28 0
4 -3 15 -10.81 54.91 0
3 4 15 10.43 84.96 0
4 -3 15 -36.02 51.86 0
3 4 15 19.32 84.11 0
-4 5 15 18.95 79.03 0
4 -5 15 44.05 61.50 0
-2 5 15 -74.72 95.61 0
-5 -2 15 17.25 132.73 0
-5 -2 15 -8.29 130.90 0
2 -5 15 -18.26 118.14 0
5 2 15 27.47 76.46 0
5 2 15 -74.49 65.80 0
-5 0 15 -19.35 164.23 0
-5 0 15 -6.60 187.87 0
0 5 15 35.44 102.51 0
5 0 15 -31.89 49.20 0
0 -5 15 38.22 161.27 0
5 0 15 2.46 55.78 0
0 5 15 11.07 60.89 0
5 0 15 -74.88 76.83 0
2 5 15 80.16 68.60 0
2 5 15 35.56 115.83 0
-5 2 15 -34.56 189.57 0
5 -2 15 -41.92 60.60 0
5 -2 15 -22.66 54.86 0
-5 4 15 -4.28 84.42 0
-4 -5 15 -5.64 66.35 0
5 -4 15 -1.05 65.95 0
6 1 15 -2.15 54.43 0
6 1 15 -9.94 62.74 0
6 -1 15 -17.69 65.35 0
6 -1 15 29.24 61.22 0
0 0 16 1687.00 108.25 0
-1 -1 16 30.17 113.21 0
-1 1 16 2.19 52.42 0
1 -1 16 62.54 51.57 0
-1 -1 16 85.27 113.02 0
1 -1 16 -8.42 76.20 0
1 1 16 18.23 78.93 0
1 1 16 38.87 38.00 0
-2 0 16 1947.55 187.04 0
-2 0 16 2007.07 165.26 0
0 2 16 1989.69 131.91 0
0 2 16 1963.32 90.41 0
2 0 16 1933.57 96.58 0
-2 2 16 1425.03 175.54 0
2 2 16 1401.41 84.90 0
2 2 16 1366.14 82.41 0
2 2 16 1299.72 115.97 0
-2 -2 16 1348.58 143.28 0
2 -2 16 1438.88 157.55 0
2 2 16 1372.37 99.77 0
-3 -1 16 13.58 109.63 0
-1 3 16 45.49 89.87 0
3 1 16 16.67 57.30 0
-3 -1 16 13.08 120.27 0
-1 3 16 -22.89 56.18 0
3 1 16 -27.24 38.82 0
1 -3 16 18.75 124.65 0
3 1 16 -38.91 56.53 0
-1 3 16 5.28 57.04 0
3 1 16 14.36 71.57 0
1 3 16 24.83 77.84 0
-3 1 16 -25.75 123.05 0
3 -1 16 -21.24 39.03 0
1 3 16 22.40 65.57 0
3 -1 16 29.82 42.04 0
3 -1 16 -28.97 49.03 0
1 3 16 -42.63 42.57 0
1 3 16 -11.36 62.63 0
-3 3 16 -67.14 70.90 0
-3 -3 16 6.71 103.13 0
3 -3 16 -26.17 135.91 0
3 3 16 -5.43 74.66 0
-2 4 16 1120.04 102.07 0
-4 -2 16 966.55 142.37 0
-4 -2 16 963.12 145.81 0
4 2 16 1066.11 98.95 0
4 2 16 1008.07 107.73 0
0 4 16 1247.15 118.30 0
-4 0 16 1289.49 215.26 0
4 0 16 1184.81 77.51 0
0 -4 16 1281.20 189.46 0
4 0 16 1151.88 86.80 0
0 4 16 1297.00 105.70 0
4 0 16 1189.51 100.91 0
-4 2 16 1169.45 222.97 0
4 -2 16 1069.50 79.41 0
4 -2 16 1219.20 92.77 0
2 4 16 1104.42 96.40 0
-4 4 16 865.70 107.55 0
4 -4 16 935.49 83.46 0
-3 5 16 -13.85 92.59 0
-5 -3 16 13.17 131.26 0
5 3 16 -39.02 64.98 0
-1 5 16 41.55 73.32 0
-1 5 16 72.34 119.15 0
-5 -1 16 70.32 118.42 0
-5 -1 16 -14.27 157.35 0
5 1 16 -36.95 63.34 0
1 -5 16 4.96 123.58 0
5 1 16 -15.53 57.79 0
5 1 16 -5.75 81.76 0
-5 1 16 -9.33 189.17 0
5 -1 16 23.33 61.81 0
1 5 16 4.63 109.14 0
-1 -5 16 -16.19 175.92 0
5 -1 16 72.74 59.16 0
5 -3 16 -29.73 62.76 0
5 -3 16 -26.01 59.59 0
-1 0 17 40.22 113.56 0
0 1 17 -32.44 82.91 0
0 -1 17 20.59 107.67 0
-1 0 17 15.78 62.54 0
1 0 17 54.06 81.34 0
-2 -1 17 -20.89 105.13 0
-1 2 17 37.37 82.98 0
-2 -1 17 -43.59 141.84 0
2 1 17 -13.46 93.40 0
1 -2 17 -7.11 119.38 0
2 1 17 -7.32 43.40 0
1 2 17 22.79 96.74 0
-2 1 17 56.90 120.45 0
1 2 17 37.00 42.27 0
-1 -2 17 33.22 133.10 0
2 -1 17 -16.75 121.40 0
1 2 17 1.79 58.02 0
-2 3 17 -19.67 66.89 0
-3 -2 17 20.36 126.21 0
2 -3 17 39.12 108.85 0
3 2 17 53.86 64.86 0
3 2 17 -23.50 79.00 0
-3 0 17 -12.52 114.25 0
0 3 17 -5.51 49.28 0
0 -3 17 56.91 104.71 0
3 0 17 12.82 39.28 0
0 3 17 -46.08 60.81 0
0 3 17 -8.91 95.01 0
3 0 17 -7.18 64.02 0
-2 -3 17 15.35 98.28 0
-3 2 17 -41.48 173.10 0
-2 -3 17 69.62 155.49 0
3 -2 17 23.31 104.16 0
2 3 17 28.91 110.45 0
2 3 17 -51.78 71.29 0
-3 4 17 -22.86 66.97 0
-4 -3 17 -28.50 124.02 0
4 3 17 53.96 63.28 0
4 3 17 28.86 69.55 0
-4 -1 17 -49.69 118.39 0
-1 4 17 8.37 84.07 0
-4 -1 17 -3.38 150.16 0
1 -4 17 -12.31 150.00 0
4 1 17 -4.39 53.69 0
-1 4 17 -31.98 71.05 0
4 1 17 -27.34 75.17 0
-4 1 17 36.36 144.47 0
1 4 17 13.20 84.92 0
-1 -4 17 80.63 165.06 0
4 -1 17 47.52 64.69 0
1 4 17 -24.90 56.58 0
3 4 17 25.35 67.48 0
5 0 17 -22.76 68.12 0
5 0 17 32.17 72.72 0
5 0 17 23.21 79.91 0
5 -2 17 -44.63 59.13 0
5 -2 17 16.23 59.54 0
1 1 18 1260.38 126.57 0
-1 1 18 1292.67 100.85 0
1 -1 18 1195.77 135.98 0
-2 0 18 -33.24 151.45 0
-2 0 18 -55.83 143.01 0
2 0 18 -26.18 72.27 0
0 2 18 34.28 90.20 0
0 -2 18 -47.56 139.94 0
-2 2 18 9.46 131.00 0
-2 -2 18 36.43 123.05 0
2 -2 18 34.58 137.75 0
2 2 18 -67.42 112.27 0
2 2 18 -3.41 68.02 0
-3 -1 18 960.70 214.62 0
1 -3 18 812.09 171.66 0
3 1 18 879.63 93.62 0
-1 3 18 931.00 108.67 0
-3 1 18 1236.49 232.91 0
1 3 18 1073.46 136.26 0
-1 -3 18 1124.77 194.41 0
3 3 18 853.55 91.91 0
-4 -2 18 -32.70 143.28 0
4 2 18 21.91 84.15 0
-4 0 18 34.38 147.40 0
0 -4 18 -101.85 155.86 0
4 0 18 -5.71 79.94 0
-2 -4 18 -74.35 173.84 0
2 4 18 5.42 88.08 0
1 0 19 8.99 92.16 0
0 1 19 73.37 88.43 0
-1 2 19 62.27 76.52 0
-2 -1 19 -1.05 110.20 0
-2 -1 19 -18.86 111.00 0
1 -2 19 -18.59 141.30 0
2 1 19 17.77 106.58 0
-2 1 19 -50.23 167.57 0
1 2 19 -89.53 95.79 0
-3 -2 19 -19.26 137.19 0
3 2 19 57.18 80.36 0
-3 0 19 -132.19 170.84 0
0 -3 19 -14.66 154.37 0
-2 -3 19 -51.29 145.86 0
3 -2 19 1.51 143.92 0
1 1 20 52.50 101.37 0
0 2 20 1101.01 128.65 0
2 0 20 1018.28 139.05 0
2 -2 20 529.77 169.10 0
;
_shelx_hkl_checksum 81050
_shelx_res_file
;
TITL LILU[MOO4]2 (STARH09 IN I41/A)
C:\Crystal\X-Red32\LiLuMo2O.res
created by SHELXL-2018/1 at 17:33:32 on 07-Nov-2023
CELL 0.56083 5.10520 5.10520 11.08000 90.00000 90.00000 90.00000
ZERR 2 0.00030 0.00030 0.00070 0.00000 0.00000 0.00000
LATT 2
SYMM -X+ 0.50000, -Y, Z+ 0.50000
SYMM -Y+ 0.75000, X+ 0.25000, Z+ 0.25000
SYMM Y+ 0.75000, -X+ 0.75000, Z+ 0.75000
SFAC LI LU MO O
UNIT 2 2 4 16
PLAN 10
EADP LI LU
FMAP 2
L.S. 3
BOND
ACTA
SHEL 1000 0.6
REM EXYZ LI LU
WGHT 0.020600 1.148200
EXTI 0.043967
FVAR 0.50153
LI 1 0.000000 0.250000 0.625000 10.12500 0.00754 0.00754 =
0.00753 0.00000 0.00000 0.00000
LU 2 0.000000 0.250000 0.625000 10.12500 0.00754 0.00754 =
0.00753 0.00000 0.00000 0.00000
MO 3 0.000000 0.250000 0.125000 10.25000 0.00972 0.00972 =
0.01141 0.00000 0.00000 0.00000
O 4 0.248007 0.407001 0.039282 11.00000 0.02029 0.01574 =
0.01770 0.00268 0.00491 -0.00120
HKLF 4
REM LILU[MOO4]2 (STARH09 IN I41/A)
REM R1 = 0.0186 for 162 Fo > 4sig(Fo) and 0.0579 for all 352 data
REM 15 parameters refined using 0 restraints
END
WGHT 0.0206 1.1482
REM Highest difference peak 1.135, deepest hole -1.223, 1-sigma level 0.212
Q1 1 -0.0519 0.1402 0.6203 11.00000 0.05 1.13
Q2 1 0.0557 0.3706 0.1256 11.00000 0.05 0.78
Q3 1 -0.1708 0.2485 0.5579 11.00000 0.05 0.60
Q4 1 0.1272 0.4180 0.0671 11.00000 0.05 0.56
Q5 1 0.0215 0.4243 -0.0193 11.00000 0.05 0.47
Q6 1 0.1930 0.2749 0.0605 11.00000 0.05 0.47
Q7 1 0.4133 0.3508 0.0564 11.00000 0.05 0.43
Q8 1 0.3976 0.1824 0.0577 11.00000 0.05 0.42
Q9 1 0.5000 0.2500 0.0880 10.50000 0.05 0.40
Q10 1 0.0924 0.6616 0.0593 11.00000 0.05 0.39
;
_shelx_res_checksum 51792
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li 0.000000 0.250000 0.625000 0.00754(18) Uani d 0.5 . .
Lu Lu 0.000000 0.250000 0.625000 0.00754(18) Uani d 0.5 . .
Mo Mo 0.000000 0.250000 0.125000 0.01028(19) Uani d 1 . .
O O 0.2480(4) 0.4067(5) 0.0394(2) 0.0175(6) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li 0.0075(2) 0.0075(2) 0.0075(3) 0.000 0.000 0.000
Lu 0.0075(2) 0.0075(2) 0.0075(3) 0.000 0.000 0.000
Mo 0.0097(2) 0.0097(2) 0.0114(3) 0.000 0.000 0.000
O 0.0203(15) 0.0157(14) 0.0177(13) -0.0012(12) 0.0049(11) 0.0027(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0004 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.3299 3.9377 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.2703 3.0978 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 '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
_geom_angle_publ_flag
O Li O 4_455 10_556 126.20(9) ?
O Li O 4_455 13 126.20(9) ?
O Li O 10_556 13 79.57(15) ?
O Li O 4_455 7_445 79.57(15) ?
O Li O 10_556 7_445 126.20(9) ?
O Li O 13 7_445 126.20(9) ?
O Li O 4_455 5_445 153.18(13) ?
O Li O 10_556 5_445 69.36(7) ?
O Li O 13 5_445 74.75(12) ?
O Li O 7_445 5_445 73.93(6) ?
O Li O 4_455 2_565 73.93(6) ?
O Li O 10_556 2_565 74.75(12) ?
O Li O 13 2_565 69.36(7) ?
O Li O 7_445 2_565 153.18(13) ?
O Li O 5_445 2_565 132.78(15) ?
O Li O 4_455 16_656 74.75(12) ?
O Li O 10_556 16_656 153.18(13) ?
O Li O 13 16_656 73.93(6) ?
O Li O 7_445 16_656 69.36(7) ?
O Li O 5_445 16_656 99.23(6) ?
O Li O 2_565 16_656 99.23(6) ?
O Li O 4_455 11_566 69.36(7) ?
O Li O 10_556 11_566 73.93(6) ?
O Li O 13 11_566 153.18(13) ?
O Li O 7_445 11_566 74.75(12) ?
O Li O 5_445 11_566 99.23(6) ?
O Li O 2_565 11_566 99.23(6) ?
O Li O 16_656 11_566 132.78(15) ?
O Lu O 4_455 10_556 126.20(9) ?
O Lu O 4_455 13 126.20(9) ?
O Lu O 10_556 13 79.57(15) ?
O Lu O 4_455 7_445 79.57(15) ?
O Lu O 10_556 7_445 126.20(9) ?
O Lu O 13 7_445 126.20(9) ?
O Lu O 4_455 5_445 153.18(13) ?
O Lu O 10_556 5_445 69.36(7) ?
O Lu O 13 5_445 74.75(12) ?
O Lu O 7_445 5_445 73.93(6) ?
O Lu O 4_455 2_565 73.93(6) ?
O Lu O 10_556 2_565 74.75(12) ?
O Lu O 13 2_565 69.36(7) ?
O Lu O 7_445 2_565 153.18(13) ?
O Lu O 5_445 2_565 132.78(15) ?
O Lu O 4_455 16_656 74.75(12) ?
O Lu O 10_556 16_656 153.18(13) ?
O Lu O 13 16_656 73.93(6) ?
O Lu O 7_445 16_656 69.36(7) ?
O Lu O 5_445 16_656 99.23(6) ?
O Lu O 2_565 16_656 99.23(6) ?
O Lu O 4_455 11_566 69.36(7) ?
O Lu O 10_556 11_566 73.93(6) ?
O Lu O 13 11_566 153.18(13) ?
O Lu O 7_445 11_566 74.75(12) ?
O Lu O 5_445 11_566 99.23(6) ?
O Lu O 2_565 11_566 99.23(6) ?
O Lu O 16_656 11_566 132.78(15) ?
O Lu Lu 4_455 9_556 158.93(7) ?
O Lu Lu 10_556 9_556 70.38(7) ?
O Lu Lu 13 9_556 37.40(7) ?
O Lu Lu 7_445 9_556 101.37(7) ?
O Lu Lu 5_445 9_556 37.35(7) ?
O Lu Lu 2_565 9_556 101.88(8) ?
O Lu Lu 16_656 9_556 85.81(7) ?
O Lu Lu 11_566 9_556 131.46(8) ?
O Lu Lu 4_455 13_556 37.40(7) ?
O Lu Lu 10_556 13_556 158.93(7) ?
O Lu Lu 13 13_556 101.37(7) ?
O Lu Lu 7_445 13_556 70.38(8) ?
O Lu Lu 5_445 13_556 131.46(7) ?
O Lu Lu 2_565 13_556 85.81(7) ?
O Lu Lu 16_656 13_556 37.35(7) ?
O Lu Lu 11_566 13_556 101.88(8) ?
Lu Lu Lu 9_556 13_556 122.737(3) ?
O Lu Lu 4_455 13_456 70.38(8) ?
O Lu Lu 10_556 13_456 101.37(7) ?
O Lu Lu 13 13_456 158.93(7) ?
O Lu Lu 7_445 13_456 37.40(7) ?
O Lu Lu 5_445 13_456 85.81(7) ?
O Lu Lu 2_565 13_456 131.46(7) ?
O Lu Lu 16_656 13_456 101.88(8) ?
O Lu Lu 11_566 13_456 37.35(7) ?
Lu Lu Lu 9_556 13_456 122.737(3) ?
Lu Lu Lu 13_556 13_456 85.322(6) ?
O Lu Lu 4_455 9_566 101.37(7) ?
O Lu Lu 10_556 9_566 37.40(7) ?
O Lu Lu 13 9_566 70.38(7) ?
O Lu Lu 7_445 9_566 158.93(7) ?
O Lu Lu 5_445 9_566 101.88(8) ?
O Lu Lu 2_565 9_566 37.35(7) ?
O Lu Lu 16_656 9_566 131.46(7) ?
O Lu Lu 11_566 9_566 85.81(7) ?
Lu Lu Lu 9_556 9_566 85.322(5) ?
Lu Lu Lu 13_556 9_566 122.737(3) ?
Lu Lu Lu 13_456 9_566 122.737(3) ?
O Mo O 6_454 12_666 106.65(10) ?
O Mo O 6_454 15 106.65(10) ?
O Mo O 12_666 15 115.3(2) ?
O Mo O 6_454 . 115.3(2) ?
O Mo O 12_666 . 106.65(10) ?
O Mo O 15 . 106.65(10) ?
Mo O Li . 13 130.25(16) ?
Mo O Li . 5_554 120.42(15) ?
Li O Li 13 5_554 105.25(12) ?
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
Li O 4_455 2.369(3) ?
Li O 10_556 2.369(3) ?
Li O 13 2.369(3) ?
Li O 7_445 2.369(3) ?
Li O 5_445 2.371(3) ?
Li O 2_565 2.371(3) ?
Li O 16_656 2.371(3) ?
Li O 11_566 2.371(3) ?
Lu O 4_455 2.369(3) ?
Lu O 10_556 2.369(3) ?
Lu O 13 2.369(3) ?
Lu O 7_445 2.369(3) ?
Lu O 5_445 2.371(3) ?
Lu O 2_565 2.371(3) ?
Lu O 16_656 2.371(3) ?
Lu O 11_566 2.371(3) ?
Lu Lu 9_556 3.76679(16) ?
Lu Lu 13_556 3.76678(17) ?
Lu Lu 13_456 3.76678(17) ?
Lu Lu 9_566 3.76678(16) ?
Mo O 6_454 1.774(3) ?
Mo O 12_666 1.774(3) ?
Mo O 15 1.774(3) ?
Mo O . 1.774(3) ?