Crystal structures and comparisons of potassium rare-earth molybdates K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
Chong, Saehwa; Perry, Samuel; Riley, Brian J.; Nelson, Zayne J.; Acta Crystallographica Section E 76 (2020) 1871–1875; doi:10.1107/S205698902001542X

data_2243690
_publ_section_title
;
 Crystal structures and comparisons of potassium rare-earth molybdates
 K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
;
_journal_coeditor_code           RU2071
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1871
_journal_page_last               1875
_journal_paper_doi               10.1107/S205698902001542X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'K Yb (Mo O4)2'
_chemical_formula_moiety         'K Yb Mo2 O8'
_chemical_formula_sum            'K Mo2 O8 Yb'
_chemical_formula_weight         532.02
_chemical_name_systematic
;
Potassium ytterbium bis(molybdate)
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0417(5)
_cell_length_b                   18.3039(19)
_cell_length_c                   7.8693(8)
_cell_measurement_reflns_used    3007
_cell_measurement_temperature    273
_cell_measurement_theta_max      29.157
_cell_measurement_theta_min      2.225
_cell_volume                     726.20(13)
_computing_cell_refinement
;
APEX3 (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
APEX3 (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8164
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    16.750
_exptl_absorpt_correction_T_max  0.3009
_exptl_absorpt_correction_T_min  0.1978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.866
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_reflns         978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+3.0168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0609
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                845
_reflns_number_total             978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ru2071sup1.cif
_cod_data_source_block           Yb_Molybdate
_cod_original_formula_sum        'K Yb Mo2 O8'
_cod_database_code               2243690
_shelx_res_checksum              35384
_cod_database_fobs_code 2243690