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_2243688
_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 Ho (Mo O4)2'
_chemical_formula_moiety         'K Ho Mo2 O8'
_chemical_formula_sum            'Ho K Mo2 O8'
_chemical_formula_weight         523.91
_chemical_name_systematic
;
Potassium holmium 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                   5.0770(15)
_cell_length_b                   18.161(5)
_cell_length_c                   7.934(2)
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.802
_cell_measurement_theta_min      3.410
_cell_volume                     731.5(3)
_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 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7665
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.894
_diffrn_reflns_theta_min         2.243
_exptl_absorpt_coefficient_mu    14.660
_exptl_absorpt_correction_T_max  0.3432
_exptl_absorpt_correction_T_min  0.2483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    4.757
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.254
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_reflns         936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0266
_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^)+11.6090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0611
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                818
_reflns_number_total             936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ru2071sup1.cif
_cod_data_source_block           Ho_Molybdate
_cod_original_cell_volume        731.5(4)
_cod_original_formula_sum        'K Ho Mo2 O8'
_cod_database_code               2243688
_shelx_res_checksum              70745
_cod_database_fobs_code 2243688