Two non-centrosymmetric mixed alkali metal and alkaline earth metal scandium borate nonlinear optical materials with short ultraviolet cutoff edges
Liu, Wenhao; Lee, Ming-Hsien; Guo, Ruixin; Yao, Jiyong; Dalton Transactions  (2023) –; doi:10.1039/D3DT00197K

data_7712350
_publ_section_title
;
 Two non-centrosymmetric mixed alkali metal and alkaline earth metal
 scandium borate nonlinear optical materials with short ultraviolet cutoff
 edges
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00197K
_journal_year                    2023
_chemical_formula_moiety         'B15 O30 Rb7 Sc2 Sr1'
_chemical_formula_sum            'B15 O30 Rb7 Sc2 Sr'
_chemical_formula_weight         1417.98
_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'
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.3256(10)
_cell_length_b                   13.3256(10)
_cell_length_c                   14.8199(16)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      3.06
_cell_volume                     2279.0(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.806
_diffrn_reflns_theta_min         2.237
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    13.439
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_description       block
_exptl_crystal_F_000             1962
_refine_diff_density_max         1.897
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.289
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(6)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0758P)^2^+117.4507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                797
_reflns_number_total             1132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00197k2.cif
_cod_data_source_block           Rb7SrSc2B15O30
_cod_original_cell_volume        2279.0(4)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7712350
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81(6)
 0.19(6)
2. Restrained distances
 O3-B3
 1.36 with sigma of 0.02
 O4-B2
 1.35 with sigma of 0.02
 O4-B3
 1.35 with sigma of 0.02
 O1-B1
 1.47 with sigma of 0.02
 O2-B1
 1.46 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Sc) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_shelx_res_checksum              67740
_olex2_submission_special_instructions 'No special instructions were received'