Na2La2B10O19: a new lanthanum sodium borate with infinite 2D layer 2∞[B10O19]8− and moderate birefringence
Wu, Chengfa; Feng, Junwei; Yu, Feng; New Journal of Chemistry 45 (2021) 13592–13598; doi:10.1039/D1NJ02547C

data_7060761
_publ_section_title
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 Na2La2B10O19: a new lanthanum sodium borate with infinite 2D layer
 2\\infty [B10O19]8&#x2212; and moderate birefringence
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_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13592
_journal_page_last               13598
_journal_paper_doi               10.1039/D1NJ02547C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'B10 La2 Na2 O19'
_chemical_formula_sum            'B10 La2 Na2 O19'
_chemical_formula_weight         735.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             2020-11-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-04-27 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.020(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0023(6)
_cell_length_b                   6.5793(4)
_cell_length_c                   18.0616(10)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.61
_cell_volume                     1307.23(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         3.608
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.645
_exptl_absorpt_correction_T_max  0.6044
_exptl_absorpt_correction_T_min  0.3752
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.6208.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.739
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+7.3407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1304
_reflns_number_total             1506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02547c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7060761.cif.'
_cod_database_code               7060761
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.479
_shelx_estimated_absorpt_t_min   0.336
_olex2_refinement_description
;
;
_shelx_res_checksum              58346
_olex2_submission_special_instructions 'No special instructions were received'