Li<sub>2</sub>CeRbB<sub>18</sub>O<sub>30</sub> and Li<sub>2</sub>Cs<sub>2</sub>SrB<sub>18</sub>O<sub>30</sub>: promising low-birefringence materials for UV and deep UV zero-order waveplates.
Wang, Xiaoming; Zhang, Zhiyuan; Lu, Juanjuan; Zhang, Feng; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14969–14975; doi:10.1039/d5dt01706h

data_7719481
_publ_section_title
;
 Li<sub>2</sub>CeRbB<sub>18</sub>O<sub>30</sub> and
 Li<sub>2</sub>Cs<sub>2</sub>SrB<sub>18</sub>O<sub>30</sub>: promising
 low-birefringence materials for UV and deep UV zero-order waveplates.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14969
_journal_page_last               14975
_journal_paper_doi               10.1039/d5dt01706h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'B18 Cs2 Li2 O30 Sr'
_chemical_formula_sum            'B18 Cs2 Li2 O30 Sr'
_chemical_formula_weight         1042.126
_chemical_name_systematic        Li2Cs2SrB18O30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2025-05-30 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.345(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3581(4)
_cell_length_b                   8.4054(4)
_cell_length_c                   16.8972(8)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.44
_cell_volume                     1185.06(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.00
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.9939
_diffrn_reflns_Laue_measured_fraction_max 0.9934
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23214
_diffrn_reflns_point_group_measured_fraction_full 0.9939
_diffrn_reflns_point_group_measured_fraction_max 0.9934
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.41
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.444
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.7365.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            light
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    2.921
_exptl_crystal_description       block
_exptl_crystal_F_000             964.867
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.8462
_refine_diff_density_min         -1.1039
_refine_diff_density_rms         0.2914
_refine_ls_d_res_high            0.7690
_refine_ls_d_res_low             8.4342
_refine_ls_goodness_of_fit_ref   0.9628
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9628
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.6595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2630
_reflns_number_total             2709
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt01706h2.cif
_cod_data_source_block           666
_cod_depositor_comments
'Adding full bibliography for 7719480--7719481.cif.'
_cod_database_code               7719481
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'