Spectroscopic properties of ErAl3(BO3)4 single crystal
Malakhovskii, Alexander; Kutsak, Tatyana; Sukhachev, Alexander; Krylov, Alexander; Gudim, Irina; Alexandrovsky, Alexander; Molokeev, Maxim; Chemical Physics 428 (2014) 137–; doi:10.1016/j.chemphys.2013.11.008

data_1529269
_publ_section_title
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 Spectroscopic properties of ErAl3(BO3)4 single crystal
;
_journal_issue                   0
_journal_name_full               'Chemical Physics'
_journal_page_first              137
_journal_paper_doi               10.1016/j.chemphys.2013.11.008
_journal_volume                  428
_journal_year                    2014
_chemical_formula_sum            'Al3 B4 Er O12'
_chemical_formula_weight         483.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.2833(7)
_cell_length_b                   9.2833(7)
_cell_length_c                   7.2234(6)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      3.79
_cell_volume                     539.11(7)
_computing_cell_refinement       'APEX2 v2010.3-0 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 v2010.3-0 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT+ v7.66A (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND v3.1 (Brandenburg, 2005)'
_computing_publication_material  'publCIF v1.9.9_c (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SMART APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    12.133
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             669
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.056(11)
_refine_ls_extinction_coef       0.0249(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0104
_refine_ls_R_factor_gt           0.0104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0237
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                329
_reflns_number_total             329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ErAl3B4O12.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
R 3 2"
;
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1529269
_cod_database_fobs_code          1529269