Growth, crystal structure and IR luminescence of KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.
Kuznetsov, Artem B.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Sofich, Dmitry O.; Sagatov, Nursultan; Gavryushkin, Pavel N.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Shevchenko, Vyacheslav S.; Kokh, Alexander E.; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) –; doi:10.1107/S205252062400177X

data_2312435
_publ_section_title
;
 Growth, crystal structure and IR luminescence of
 KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.
;
_journal_issue                   2
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S205252062400177X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'B2 K O6 Sr Y'
_chemical_formula_weight         333.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.389(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5888(4)
_cell_length_b                   5.3664(3)
_cell_length_c                   8.5293(5)
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.582
_cell_measurement_theta_min      3.494
_cell_volume                     290.77(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5687
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.582
_diffrn_reflns_theta_min         3.494
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.781
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_refine_diff_density_max         3.490
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0679P)^2^+3.9242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1001
_reflns_number_total             1104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yh5030sup1.cif
_cod_data_source_block           KSrY_300K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2312435
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              94569
_shelx_hkl_checksum              47764
_cod_database_fobs_code 2312435