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_7708179
_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_moiety         'B4 Eu1 O12 Sc3'
_chemical_formula_sum            'B4 Eu O12 Sc3'
_chemical_formula_weight         522.06
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.379(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6873(13)
_cell_length_b                   9.8098(17)
_cell_length_c                   12.021(2)
_cell_measurement_reflns_used    2131
_cell_measurement_temperature    293
_cell_measurement_theta_max      36.372
_cell_measurement_theta_min      3.445
_cell_volume                     874.1(3)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2016)'
_computing_data_collection       'Apex3 (Bruker AXS, 2016)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27451
_diffrn_reflns_theta_full        36.372
_diffrn_reflns_theta_max         36.372
_diffrn_reflns_theta_min         3.445
_exptl_absorpt_coefficient_mu    10.935
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.086
_refine_diff_density_max         8.15
_refine_diff_density_min         -2.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0011752
_refine_ls_shift/su_mean         0.0000456
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.341 0.284 0.183 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0290
_refine_ls_wR_factor_gt          0.0290
_refine_ls_wR_factor_ref         0.0289
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2121
_reflns_number_total             2131
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.41
_oxford_diffrn_Wilson_scale      286.49
_oxford_refine_ls_r_factor_ref   0.0284
_oxford_refine_ls_scale          0.08081(13)
_oxford_reflns_number_all        2126
_cod_data_source_file            d1dt02477a2.cif
_cod_data_source_block           I
_cod_original_cell_volume        874.0(3)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'B4 Eu1 O12 Sc3'
_cod_database_code               7708179
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)