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_4337282
_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 Gd O11'
_chemical_formula_weight         405.32
_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                   25.784(5)
_cell_length_b                   4.3454(9)
_cell_length_c                   6.6886(13)
_cell_measurement_temperature    293(2)
_cell_volume                     749.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6952
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    8.913
_exptl_absorpt_correction_T_max  0.3904
_exptl_absorpt_correction_T_min  0.2822
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    3.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.081(14)
_refine_ls_extinction_coef       0.0124(3)
_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   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+0.0076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                2221
_reflns_number_total             2338
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4029436_si_002.cif
_cod_data_source_block           20130406
_cod_database_code               4337282