Growth and optical properties of the novel nonlinear optical crystal NaSr3Be3B3O9F4
Wang, Xiaoshan; Liu, Lijuan; Wang, Xiaoyang; Bai, Lei; Chen, Chuangtian; CrystEngComm 17 (2015) 925–; doi:10.1039/C4CE02096K

data_7218932
_publ_section_title
;
 Growth and optical properties of the novel nonlinear optical crystal
 NaSr3Be3B3O9F4
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              925
_journal_paper_doi               10.1039/C4CE02096K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'B3 Be3 F4 Na O9 Sr3'
_chemical_formula_weight         565.31
_chemical_name_common            NSBBF
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13rm8r
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-22 deposited with the CCDC.
2014-11-25 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                   10.4466(13)
_cell_length_b                   10.4466(13)
_cell_length_c                   8.3093(17)
_cell_measurement_temperature    93(2)
_cell_volume                     785.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2821
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    15.374
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.640
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         639
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.640
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                553
_reflns_number_total             639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02096k1.cif
_cod_data_source_block           finalta
_cod_depositor_comments          'Adding full bibliography for 7218932.cif.'
_cod_original_sg_symbol_H-M      ' R 3m'
_cod_database_code               7218932