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_2021884
_publ_section_title
;
 Structures and thermal stability of the \a-LiNH4SO4 polytypes doped with
 Er3+ and Yb3+&#x000D;
;
_journal_coeditor_code           YB5013
_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 Yb0.005, 0.984(H4 N), Li'
_chemical_formula_sum            'H3.94 Li N0.984 O4 S Yb0.005'
_chemical_formula_weight         121.54
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.46(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.856(8)
_cell_length_b                   5.008(3)
_cell_length_c                   10.264(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      9
_cell_volume                     880.2(13)
_computing_molecular_graphics    'Diamond 4.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1311
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         2.379
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             497
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0484P)^2^+0.6832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2020
_reflns_number_total             2549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yb5013sup1.cif
_cod_data_source_block           alpha1_LAS
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H3.940 Li N0.984 O4 S Yb0.005'
_cod_database_code               2021884
_shelx_hkl_checksum              47018
_shelx_res_checksum              4609