Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+
Sabalisck, N. P.; Guzmán-Afonso, C.; González-Silgo, C.; Torres, M. E.; Pasán, J.; del-Castillo, J.; Ramos-Hernández, D.; Hernández-Suárez, A.; Mestres, L.; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73 (2017) 122–; doi:10.1107/S2052520616019028

data_2021885
_publ_section_title
;
 Structures and thermal stability of the \a-LiNH4SO4 polytypes doped with
 Er3+ and Yb3+&#x000D;
;
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              122
_journal_paper_doi               10.1107/S2052520616019028
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'O4 S Yb0.013, 0.961(H4 N), Li'
_chemical_formula_sum            'H3.843 Li N0.961 O4 S Yb0.013'
_chemical_formula_weight         122.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.20(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.177(15)
_cell_length_b                   5.106(4)
_cell_length_c                   34.234(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      9
_cell_volume                     1779(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'ENRAF-Nonius CAD4'
_diffrn_measurement_method       \w/2\Q-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            9573
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.961
_diffrn_reflns_theta_min         2.001
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0263P)^2^+6.4506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                3231
_reflns_number_total             5071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yb5013sup1.cif
_cod_data_source_block           alpha2_LAS
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021885
_shelx_hkl_checksum              55565
_shelx_res_checksum              67353