ReBe2B5O11 (Re = Y, Gd): Rare-Earth Beryllium Borates as Deep-Ultraviolet Nonlinear-Optical Materials.
Yan, Xue; Luo, Siyang; Lin, Zheshuai; Yao, Jiyong; He, Ran; Yue, Yinchao; Chen, Chuangtian; Inorganic chemistry 53 (2014) 1952–1954; doi:10.1021/ic4029436

data_4337281
_publ_section_title
;
 ReBe2B5O11 (Re = Y, Gd): Rare-Earth Beryllium Borates as Deep-Ultraviolet
 Nonlinear-Optical Materials.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1952
_journal_page_last               1954
_journal_paper_doi               10.1021/ic4029436
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B5 Be2 O11 Y'
_chemical_formula_weight         336.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.612(5)
_cell_length_b                   4.3295(9)
_cell_length_c                   6.6549(13)
_cell_measurement_temperature    293(2)
_cell_volume                     737.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4221
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    7.967
_exptl_absorpt_correction_T_max  0.5341
_exptl_absorpt_correction_T_min  0.2138
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    3.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.072(12)
_refine_ls_extinction_coef       0.0177(19)
_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   1.035
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1263
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1149
_reflns_number_total             1263
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4029436_si_003.cif
_cod_data_source_block           20130406
_cod_database_code               4337281