Deep-Ultraviolet Nonlinear Optical Materials: Na2Be4B4O11 and LiNa5Be12B12O33
Hongwei Huang; Lijuan Liu; Shifeng Jin; Wenjiao Yao; Yihe Zhang; Chuangtian Chen; Journal of the American Chemical Society 135 (2013) 18319–18322; doi:10.1021/ja410543w

data_4121298
_publ_contact_author_address
; 
School of Materials Science and Technology, 
China University of Geosciences, 
Beijing,
100083,
PR China
;
_publ_contact_author_email       hhw@cugb.edu.cn
_publ_contact_author_fax         +86-10-82332972
_publ_contact_author_name        'Hongwei Huang'
_publ_contact_author_phone       +86-10-82332247
_publ_section_title
;
 Deep-Ultraviolet Nonlinear Optical Materials: Na2Be4B4O11 and
 LiNa5Be12B12O33
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18319
_journal_page_last               18322
_journal_paper_doi               10.1021/ja410543w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'B4 Be4 Na2 O11'
_chemical_formula_weight         301.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.935(19)
_cell_angle_beta                 110.3497(30)
_cell_angle_gamma                89.9883(26)
_cell_formula_units_Z            8
_cell_length_a                   8.8444(16)
_cell_length_b                   15.2496(24)
_cell_length_c                   12.7402(23)
_cell_measurement_temperature    153.15
_cell_volume                     1611.1(5)
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24105
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_density_diffrn    2.4833
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.5100
_exptl_crystal_size_mid          0.3600
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details
'  7469 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.18
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_number_constraints    3
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         17985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0446
_refine_ls_shift/su_mean         0.0084
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                15280
_reflns_number_total             17985
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja410543w_si_002_1.cif
_cod_data_source_block           na
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'B32 Be32 Na16 O88'
_cod_original_formula_weight         2410.1
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1611.071(15)
_cod_database_code               4121298