Li<sub>3</sub>Na<sub>7</sub>B<sub>4</sub>P<sub>6</sub>O<sub>26</sub>: a new ultraviolet transparent congruently melting non-linear optical crystal.
Yu, Sujuan; Fan, Jiangtao; Hu, Zhanggui; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12331–12337; doi:10.1039/d4dt01428f

data_7716479
_publ_section_title
;
 Li<sub>3</sub>Na<sub>7</sub>B<sub>4</sub>P<sub>6</sub>O<sub>26</sub>: a
 new ultraviolet transparent congruently melting non-linear optical
 crystal.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12331
_journal_page_last               12337
_journal_paper_doi               10.1039/d4dt01428f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'B4 Li3 Na7 O26 P6'
_chemical_formula_sum            'B4 Li3 Na7 O26 P6'
_chemical_formula_weight         826.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6568(6)
_cell_length_b                   13.6358(12)
_cell_length_c                   11.3226(12)
_cell_measurement_reflns_used    1258
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.893
_cell_measurement_theta_min      0.865
_cell_volume                     1027.76(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4692
_diffrn_reflns_point_group_measured_fraction_full 1.001
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.701
_diffrn_reflns_theta_max         24.701
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    0.808
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+1.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    1.001
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1293
_reflns_number_total             1732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01428f2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7716479.cif.'
_cod_database_code               7716479
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              80563
_shelx_hkl_checksum              51372