Rational Design via Synergistic Combination Leads to an Outstanding Deep-Ultraviolet Birefringent Li<sub>2</sub>Na<sub>2</sub>B<sub>2</sub>O<sub>5</sub> Material with an Unvalued B<sub>2</sub>O<sub>5</sub> Functional Gene.
Zhang, Min; An, Donghai; Hu, Cong; Chen, Xinglong; Yang, Zhihua; Pan, Shilie; Journal of the American Chemical Society 141 (2019) 3258–3264; doi:10.1021/jacs.8b13402

data_4128441
_publ_section_title
;
 Rational Design via Synergistic Combination Leads to an Outstanding
 Deep-Ultraviolet Birefringent
 Li<sub>2</sub>Na<sub>2</sub>B<sub>2</sub>O<sub>5</sub> Material with an
 Unvalued B<sub>2</sub>O<sub>5</sub> Functional Gene.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3258
_journal_page_last               3264
_journal_paper_doi               10.1021/jacs.8b13402
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'B2 Li2 Na2 O5'
_chemical_formula_weight         161.48
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.313(2)
_cell_length_b                   9.985(6)
_cell_length_c                   13.400(8)
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     443.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1361
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_meas      2.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.017(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0365P)^2^+0.7821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                271
_reflns_number_total             313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b13402_si_002.cif
_cod_data_source_block           555
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        443.2(5)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4128441