Two scandium borate UV NLO crystals designed through chemical element substitution.
Liu, Zelong; Zhao, Huijian; Xu, Longyun; Jia, Ning; Ye, Ning; Hu, Zhanggui; Li, Conggang; Chemical communications (Cambridge, England) 62 (2026) 4610–4614; doi:10.1039/d6cc00244g

data_7135363
_publ_section_title
;
 Two scandium borate UV NLO crystals designed through chemical element
 substitution.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4610
_journal_page_last               4614
_journal_paper_doi               10.1039/d6cc00244g
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'B15 Na4.004 O30 Rb2.996 Sc2.217 Sr0.783'
_chemical_formula_sum            'B15 Na4.01 O30 Rb2.99 Sc2.22 Sr0.78'
_chemical_formula_weight         1158.26
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_audit_creation_date             2026-01-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-26 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.8969(13)
_cell_length_b                   12.8969(13)
_cell_length_c                   14.891(2)
_cell_measurement_reflns_used    855
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.445
_cell_measurement_theta_min      3.159
_cell_volume                     2145.0(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7084
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.326
_diffrn_reflns_theta_min         2.279
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.205
_exptl_absorpt_correction_T_max  0.6751
_exptl_absorpt_correction_T_min  0.4340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.6429.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.690
_exptl_crystal_description       block
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 206 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0331P)^2^+10.4357P] 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         0.760
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                698
_reflns_number_total             989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00244g2.cif
_cod_data_source_block           rnssbo_op
_cod_depositor_comments
'Adding full bibliography for 7135362--7135363.cif.'
_cod_original_cell_volume        2145.0(5)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7135363
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.710
_shelx_estimated_absorpt_t_min   0.476
_olex2_refinement_description
;
1. Shared sites
{Rb2, Na2}
{Rb1, Na1}
{Sr1, Sc1}
{Sc2, Sr2}
2. Uiso/Uaniso restraints and constraints
Uanis(Rb2) = Uanis(Na2)
Uanis(Rb1) = Uanis(Na1)
Uanis(Sr1) = Uanis(Sc1)
Uanis(Sc2) = Uanis(Sr2)
3. Others
 Sof(Na2)=0.5*(1-FVAR(2))
 Sof(Rb2)=0.5*FVAR(2)
 Sof(Na1)=0.5*(1-FVAR(3))
 Sof(Rb1)=0.5*FVAR(3)
 Sof(Sc1)=0.16667*(1-FVAR(4))
 Sof(Sr1)=0.16667*FVAR(4)
 Sof(Sr2)=0.33333*(1-FVAR(5))
 Sof(Sc2)=0.33333*FVAR(5)
;
_shelx_res_checksum              75714
_shelx_hkl_checksum              26182
_olex2_submission_special_instructions 'No special instructions were received'