Mixed occupancy: the crystal structure of scheelite-type LiLu[MoO4]2
Hartenbach, Ingo; Hertweck, Robin F.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024004365

data_2023129
_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 <i>LANA</i> (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
;
<i>SHELXT</i> (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 <i>LANA</i> (Koziskova <i>et al.</i>,  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_hkl_checksum              81050
_shelx_res_checksum              51792