KLi2RE(BO3)2 (RE = Dy, Ho, Er, Tm, Yb, and Y): Structural, Spectroscopic, And Thermogravimetric Studies on a Series of Mixed-Alkali Rare-Earth Orthoborates
Chen, Pengyun; Murshed, M. Mangir; Fischer, Michael; Frederichs, Thomas; Gesing, Thorsten M.; Inorganic Chemistry 59 (2020) 18214–18224; doi:10.1021/acs.inorgchem.0c02684

data_4350777
_publ_section_title
;
 KLi2RE(BO3)2 (RE = Dy, Ho, Er, Tm, Yb, and Y): Structural, Spectroscopic,
 And Thermogravimetric Studies on a Series of Mixed-Alkali Rare-Earth
 Orthoborates
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              18214
_journal_page_last               18224
_journal_paper_doi               10.1021/acs.inorgchem.0c02684
_journal_volume                  59
_journal_year                    2020
_chemical_formula_sum            'B2 Er K Li2 O6'
_chemical_formula_weight         337.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.7513(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.69887(5)
_cell_length_b                   9.28866(6)
_cell_length_c                   8.97274(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      3.20
_cell_volume                     544.546(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_min         3.198
_exptl_absorpt_coefficient_mu    16.133
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'J. Appl. Cryst. 48 (2015) 3-10'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.121
_exptl_crystal_description       Prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00389(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+0.8107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0241
_refine_ls_wR_factor_ref         0.0246
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1551
_reflns_number_total             1676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            KLi2Er_BO3_2.cif
_cod_data_source_block           KLi2Er(BO3)2-REMEASURE
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350777
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              32129
_shelx_hkl_checksum              61111