LiSr3Be3B3O9F4: A New Ultraviolet Nonlinear Optical Crystal for Fourth-harmonic Generation of Nd:YAG Lasers
Guo, Shu; Liang, Fei; Liu, Lijuan; Xia, Mingjun; Fang, Zhi; Wu, Ruofei; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian; New J. Chem. 41 (2017) 4269–4272; doi:10.1039/C7NJ00160F

data_7056068
_publ_section_title
;
 LiSr3Be3B3O9F4: A New Ultraviolet Nonlinear Optical Crystal for
 Fourth-harmonic Generation of Nd:YAG Lasers
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              4269
_journal_page_last               4272
_journal_paper_doi               10.1039/C7NJ00160F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         '3(B O3), 4(F), 3(Sr), 3(Be), Li'
_chemical_formula_sum            'B3 Be3 F4 Li O9 Sr3'
_chemical_formula_weight         549.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-10 deposited with the CCDC.
2017-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.3062(15)
_cell_length_b                   10.3062(15)
_cell_length_c                   8.3458(17)
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.3398
_cell_volume                     767.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2135
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    15.683
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756.0
_exptl_crystal_preparation       ', Nonlinear optical'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0089(14)
_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   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         237
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                232
_reflns_number_total             237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj00160f2.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               7056068