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_4121299
_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            'B12 Be12 Li Na5 O33'
_chemical_formula_weight         887.7
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.3227(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8552(15)
_cell_length_b                   22.8039(37)
_cell_length_c                   12.66900(22)
_cell_measurement_temperature    143.15(2)
_cell_volume                     2399.0(6)
_diffrn_ambient_temperature      143.15(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31658
_diffrn_reflns_theta_full        31.5
_diffrn_reflns_theta_max         31.5
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2300
_exptl_crystal_size_mid          0.1750
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details
'  5319 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_number_constraints    2
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0381
_refine_ls_shift/su_mean         0.0317
_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          0.0481
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                10738
_reflns_number_total             12922
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja410543w_si_002_2.cif
_cod_data_source_block           LiNa
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'B24 Be24 Li2 Na10 O66'
_cod_original_formula_weight         1775.5
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2399.04(3)
_cod_database_code               4121299