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_2312436
_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            'B6 K3 O18 Sr3 Y3'
_chemical_formula_weight         999.75
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.3798(4)
_cell_length_b                   5.3798(4)
_cell_length_c                   17.6988(15)
_cell_measurement_reflns_used    1479
_cell_measurement_temperature    873(2)
_cell_measurement_theta_max      29.474
_cell_measurement_theta_min      3.453
_cell_volume                     443.62(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      873(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.882
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.474
_diffrn_reflns_theta_min         3.453
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.448
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.008(3)
_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   1.246
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0610P)^2^+1.4692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                154
_reflns_number_total             164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yh5030sup1.cif
_cod_data_source_block           KSrY_873K2
_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_cell_volume        443.62(8)
_cod_database_code               2312436
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              93732
_shelx_hkl_checksum              9110
_cod_database_fobs_code 2312436