Study of EuBO3 - ScBO3 system and EuSc3(BO3)4, EuSc(BO3)2 orthoborates
Kuznetsov, Artem B.; Kokh, Konstantin A.; Kaneva, Еkaterina V.; Svetlichnyi, Valery; Kononova, Nadezhda; Shevchenko, Vyacheslav; Rashchenko, Sergey V.; Kokh, Alexander E.; Dalton Transactions  (2021) –; doi:10.1039/D1DT02477A

data_7708178
_publ_section_title
;
 Study of EuBO3 - ScBO3 system and EuSc3(BO3)4, EuSc(BO3)2 orthoborates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02477A
_journal_year                    2021
_chemical_formula_sum            'B2 Eu0.98 O6 Sc1.02'
_chemical_formula_weight         314.54
_chemical_name_systematic        Borate
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_audit_block_doi                 10.5517/ccdc.csd.cc288vp3
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.89400(14)
_cell_length_b                   4.89400(14)
_cell_length_c                   16.2663(5)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      3.7070
_cell_volume                     337.402(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.9549
_diffrn_reflns_theta_max         27.0137
_diffrn_reflns_theta_min         3.7579
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Borate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0108(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0180P)^2^+2.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                151
_reflns_number_total             167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02477a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        337.40(2)
_cod_database_code               7708178
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              78814
_shelx_hkl_checksum              95228