LaBeB3O7: a new phase-matchable nonlinear optical crystal exclusively containing the tetrahedral XO4 (X = B and Be) anionic groups
Xue Yan; Siyang Luo; Zheshuai Lin; Yinchao Yue; Xiaoyang Wang; Lijuan Liuab; Chuangtian Chenab; Journal of Materials Chemistry C 1 (2013) 3616–3622; doi:10.1039/C3TC30294F

data_7233222
_publ_section_title
;
 LaBeB3O7: a new phase-matchable nonlinear optical crystal exclusively
 containing the tetrahedral XO4 (X = B and Be) anionic groups
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3616
_journal_page_last               3622
_journal_paper_doi               10.1039/C3TC30294F
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'B3 Be La O7'
_chemical_formula_weight         292.35
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.669(2)
_cell_length_b                   4.4434(9)
_cell_length_c                   4.2996(9)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      33.6638
_cell_measurement_theta_min      3.8196
_cell_volume                     203.83(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2120
_diffrn_reflns_theta_full        33.70
_diffrn_reflns_theta_max         33.70
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    10.451
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.178
_refine_diff_density_min         -2.679
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       0.430(16)
_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   1.096
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         778
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                771
_reflns_number_total             778
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-3616.cif
_cod_data_source_block           0912
_cod_original_cell_volume        203.84(7)
_cod_original_sg_symbol_H-M      'P m n 2 1'
_cod_database_code               7233222